diff --git a/parser/parser-cpmd/cpmdparser/parser.py b/parser/parser-cpmd/cpmdparser/parser.py
index e1c0ab2c7768276c575f2f6aebbc1efd3f33ce81..114a3a3f71119b112ba1f9ed9b705a62bb351b31 100644
--- a/parser/parser-cpmd/cpmdparser/parser.py
+++ b/parser/parser-cpmd/cpmdparser/parser.py
@@ -37,6 +37,7 @@ class CPMDParser(ParserInterface):
         regex_version = re.compile("\s+VERSION ([\d\.]+)")
         regex_single_point = re.compile(r" SINGLE POINT DENSITY OPTIMIZATION")
         regex_geo_opt = re.compile(r" OPTIMIZATION OF IONIC POSITIONS")
+        regex_md = re.compile(r" CAR-PARRINELLO MOLECULAR DYNAMICS")
         run_type = None
         n_lines = 1000
         version_id = None
@@ -62,6 +63,11 @@ class CPMDParser(ParserInterface):
                 if result_single_point:
                     run_type = CPMDRunType(module_name="singlepointparser", class_name="CPMDSinglePointParser")
 
+                # Look for MD calculation
+                result_md = regex_md.match(line)
+                if result_md:
+                    run_type = CPMDRunType(module_name="mdparser", class_name="CPMDMDParser")
+
         if version_id is None:
             msg = "Could not find a version specification from the given main file."
             logger.exception(msg)
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
index 154ecf80cb54333561abef4d6c3d04ca20f8e3fe..21e040962fa5c25ef37dfcc462b9c6acde989704 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
@@ -25,6 +25,8 @@ class CPMDCommonParser(CommonParser):
         self.cache_service.add("atom_labels", single=False, update=False)
         self.cache_service.add("number_of_atoms", single=False, update=False)
         self.cache_service.add("simulation_cell", single=False, update=False)
+        self.cache_service.add("n_steps")
+        self.cache_service.add("ensemble_type")
 
     #===========================================================================
     # Common SimpleMatchers
@@ -50,7 +52,7 @@ class CPMDCommonParser(CommonParser):
         """Returns the simplematcher that parses informatio about the method
         used. Common to all run types.
         """
-        return SM( "(?: SINGLE POINT DENSITY OPTIMIZATION)|(?: OPTIMIZATION OF IONIC POSITIONS)",
+        return SM( "(?: SINGLE POINT DENSITY OPTIMIZATION)|(?: OPTIMIZATION OF IONIC POSITIONS)|(?: CAR-PARRINELLO MOLECULAR DYNAMICS)",
             subMatchers=[
                 SM( " USING SEED",
                     forwardMatch=True,
@@ -59,7 +61,13 @@ class CPMDCommonParser(CommonParser):
                         SM( " USING SEED\s+{}\s+TO INIT. PSEUDO RANDOM NUMBER GEN.".format(self.regexs.int)),
                         SM( " PATH TO THE RESTART FILES:\s+{}".format(self.regexs.eol)),
                         SM( " GRAM-SCHMIDT ORTHOGONALIZATION"),
-                        SM( " MAXIMUM NUMBER OF STEPS:\s+{} STEPS".format(self.regexs.int)),
+                        SM( " ITERATIVE ORTHOGONALIZATION",
+                            subMatchers={
+                                SM("    MAXIT:\s+{}".format(self.regexs.int)),
+                                SM("    EPS:\s+{}".format(self.regexs.float)),
+                            }
+                        ),
+                        SM( " MAXIMUM NUMBER OF STEPS:\s+(?P<x_cpmd_max_steps>{}) STEPS".format(self.regexs.int)),
                         SM( " MAXIMUM NUMBER OF ITERATIONS FOR SC:\s+(?P<scf_max_iteration>{}) STEPS".format(self.regexs.int)),
                         SM( " PRINT INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.int)),
                         SM( " STORE INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.int)),
@@ -69,6 +77,12 @@ class CPMDCommonParser(CommonParser):
                         SM( " FICTITIOUS ELECTRON MASS:\s+{}".format(self.regexs.float)),
                         SM( " TIME STEP FOR ELECTRONS:\s+{}".format(self.regexs.float)),
                         SM( " TIME STEP FOR IONS:\s+{}".format(self.regexs.float)),
+
+                        SM( " TRAJECTORIES ARE SAVED ON FILE"),
+                        SM( " TRAJEC\.xyz IS SAVED ON FILE"),
+                        SM( " ELECTRON DYNAMICS:"),
+                        SM( " ION DYNAMICS:(?P<x_cpmd_ion_temperature_control>{})".format(self.regexs.eol)),
+
                         SM( " CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:\s+(?P<scf_threshold_energy_change__hartree>{})".format(self.regexs.float)),
                         SM( " WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS"),
                         SM( " THRESHOLD FOR THE WF-HESSIAN IS\s+{}".format(self.regexs.float)),
@@ -259,7 +273,16 @@ class CPMDCommonParser(CommonParser):
         }
         geo_opt_method = geo_opt_method_mapping.get(geo_opt_method)
         if geo_opt_method is not None:
-            backend.addValue("geometry_optimization_method", "bfgs")
+            backend.addValue("geometry_optimization_method", geo_opt_method)
+
+        # Number of steps
+        n_steps = section.get_latest_value("x_cpmd_max_steps")
+        self.cache_service["n_steps"] = n_steps
+
+        # Temperature control for ions
+        temp_control = section.get_latest_value("x_cpmd_ion_temperature_control")
+        if temp_control.strip() == "THE TEMPERATURE IS NOT CONTROLLED":
+            self.cache_service["ensemble_type"] = "NVE"
 
     #===========================================================================
     # adHoc functions
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
index 546e4fa7bee761cb66a73563dbe8dc7b0cda2b75..31265fa605dc117373e47020faa2bcd821e6357f 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
@@ -1,8 +1,6 @@
 from __future__ import absolute_import
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.baseclasses import MainHierarchicalParser
-# from nomadcore.unit_conversion.unit_conversion import convert_unit
-# from nomadcore.caching_backend import CachingLevel
 import numpy as np
 from .commonparser import CPMDCommonParser
 import re
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
new file mode 100644
index 0000000000000000000000000000000000000000..956e32b7c2410ea97838e5822968bfb7f0e37a5e
--- /dev/null
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
@@ -0,0 +1,159 @@
+from __future__ import absolute_import
+import re
+import logging
+import numpy as np
+from .commonparser import CPMDCommonParser
+from nomadcore.simple_parser import SimpleMatcher as SM
+from nomadcore.baseclasses import MainHierarchicalParser
+import nomadcore.csvparsing
+import nomadcore.configurationreading
+LOGGER = logging.getLogger("nomad")
+
+
+#===============================================================================
+class CPMDMDParser(MainHierarchicalParser):
+    """The main parser class that is called for all run types. Parses the CPMD
+    output file.
+    """
+    def __init__(self, file_path, parser_context):
+        """
+        """
+        super(CPMDMDParser, self).__init__(file_path, parser_context)
+        self.setup_common_matcher(CPMDCommonParser(parser_context))
+        self.sampling_method_gid = None
+        self.frame_refs = []
+        self.energies = []
+
+        # Detect what files are available in the same folder where the main
+        # file is located.
+        self.dcd_filepath = self.file_service.get_absolute_path_to_file("TRAJEC.dcd")
+        self.xyz_filepath = self.file_service.get_absolute_path_to_file("TRAJEC.xyz")
+        self.trajectory_filepath = self.file_service.get_absolute_path_to_file("TRAJECTORY")
+        self.ftrajectory_filepath = self.file_service.get_absolute_path_to_file("FTRAJECTORY")
+
+        #=======================================================================
+        # Cache levels
+        # self.caching_levels.update({
+            # 'section_run': CachingLevel.ForwardAndCache,
+        # })
+
+        #=======================================================================
+        # Main structure
+        self.root_matcher = SM("",
+            forwardMatch=True,
+            sections=['section_run', "section_frame_sequence", "section_sampling_method",  "section_method"],
+            subMatchers=[
+                self.cm.header(),
+                self.cm.method(),
+                self.cm.atoms(),
+                self.cm.cell(),
+                self.cm.initialization(),
+                SM( " DEGREES OF FREEDOM FOR SYSTEM:",
+                    sections=["x_cpmd_section_md_initialization"],
+                    forwardMatch=True,
+                    subMatchers=[
+                        SM( " DEGREES OF FREEDOM FOR SYSTEM:"),
+                        SM( " RVSCAL| RESCALING IONIC TEMP FROM\s+{0} TO\s+{0}".format(self.regexs.float)),
+                        SM( re.escape(" ==                     FORCES INITIALIZATION                  ==")),
+                        SM( " EWALD\| SUM IN REAL SPACE OVER\s+{0}\*\s+{0}\*\s+{0} CELLS".format(self.regexs.int)),
+                        SM( re.escape(" ==                END OF FORCES INITIALIZATION                ==")),
+                        SM( " TIME FOR INITIALIZATION:\s+{} SECONDS".format(self.regexs.float)),
+                    ]
+                ),
+                SM( "       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU",
+                    adHoc=self.ad_hoc_parse_md(),
+                ),
+                self.cm.footer(),
+            ]
+        )
+
+    #=======================================================================
+    # onClose triggers
+    # def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+        # # For single point calculations there is only one method and system.
+        # backend.addValue("single_configuration_calculation_to_system_ref", 0)
+        # backend.addValue("single_configuration_to_calculation_method_ref", 0)
+        # self.frame_refs.append(gIndex)
+
+    # def onClose_section_frame_sequence(self, backend, gIndex, section):
+        # backend.addValue("number_of_frames_in_sequence", self.n_frames)
+        # if self.sampling_method_gid is not None:
+            # backend.addValue("frame_sequence_to_sampling_ref", self.sampling_method_gid)
+        # if self.frame_refs:
+            # backend.addArrayValues("frame_sequence_local_frames_ref", np.array(self.frame_refs))
+        # if self.energies:
+            # backend.addArrayValues("frame_sequence_potential_energy", np.array(self.energies))
+
+    def onClose_section_sampling_method(self, backend, gIndex, section):
+        self.sampling_method_gid = gIndex
+        backend.addValue("sampling_method", "molecular_dynamics")
+        self.cache_service.addValue("ensemble_type")
+
+    # def onClose_section_system(self, backend, gIndex, section):
+        # self.cache_service.addArrayValues("atom_labels")
+        # self.cache_service.addArrayValues("simulation_cell", unit="bohr")
+        # self.cache_service.addValue("number_of_atoms")
+
+    #=======================================================================
+    # adHoc
+    def ad_hoc_parse_md(self):
+        """Parses all the md step information.
+        """
+        def wrapper(parser):
+
+            # Decide from which file trajectory is read
+            traj_file = None
+            traj_format = None
+            traj_step = 1
+            traj_iterator = None
+            traj_unit = None
+            if self.dcd_filepath:
+                traj_file = self.dcd_filepath
+                traj_format = "dcd"
+                traj_unit = "angstrom"
+            elif self.xyz_filepath:
+                traj_file = self.xyz_filepath
+                traj_format = "xyz"
+                traj_unit = "angstrom"
+            elif self.trajectory_filepath:
+                traj_file = self.trajectory_filepath
+                traj_format = "custom"
+                traj_unit = "bohr"
+
+            # Initialize the trajectory iterator
+            if traj_format == "custom":
+                n_atoms = self.cache_service["number_of_atoms"]
+                traj_iterator = nomadcore.csvparsing.iread(traj_file, columns=[1, 2, 3], n_conf=n_atoms)
+            else:
+                try:
+                    traj_iterator = nomadcore.configurationreading.iread(traj_file)
+                except ValueError:
+                    pass
+
+            # Start reading the frames
+            i_frame = 0
+            n_frames = self.cache_service["n_steps"]
+            parser.backend.addValue("number_of_frames_in_sequence", n_frames)
+
+            for i_frame in range(n_frames):
+                scc_id = parser.backend.openSection("section_single_configuration_calculation")
+                sys_id = parser.backend.openSection("section_system")
+
+                # System
+                self.cache_service.addArrayValues("atom_labels")
+                self.cache_service.addArrayValues("simulation_cell", unit="bohr")
+                self.cache_service.addValue("number_of_atoms")
+
+                # Coordinates
+                if i_frame % traj_step == 0:
+                    try:
+                        pos = next(traj_iterator)
+                    except StopIteration:
+                        LOGGER.error("Could not get the next geometries from an external file. It seems that the number of MD steps in the CPMD outputfile doesn't match the number of steps found in the external trajectory file.")
+                    else:
+                        parser.backend.addArrayValues("atom_positions", pos, unit=traj_unit)
+
+                parser.backend.closeSection("section_single_configuration_calculation", scc_id)
+                parser.backend.closeSection("section_system", sys_id)
+
+        return wrapper
diff --git a/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala b/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
index d1da8ecd764e47912d5775cea644e304a999d825..217f3ce469c36ede03a1b24874269e33c857b177 100644
--- a/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
@@ -41,6 +41,7 @@ object CpmdParser extends SimpleExternalParserGenerator(
     "parser-cpmd/cpmdparser/versions/__init__.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/__init__.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py",
+    "parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py",
diff --git a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
index f08a7c5ba9b05fbbc97f385628d4b3d005dac24c..4d965b7b251840980d271b474a51463fdc4abe35 100644
--- a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
+++ b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
@@ -12,7 +12,10 @@ object CpmdParserSpec extends Specification {
   "test energy_force with json" >> {
     ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/single_point/output.out", "json") must_== ParseResult.ParseSuccess
   }
-  "test energy_force with json" >> {
+  "test geo_opt with json" >> {
     ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/geo_opt/output.out", "json") must_== ParseResult.ParseSuccess
   }
+  "test md with json" >> {
+    ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/md/output.out", "json") must_== ParseResult.ParseSuccess
+  }
 }
diff --git a/test/examples/md/ENERGIES b/test/examples/md/ENERGIES
new file mode 100644
index 0000000000000000000000000000000000000000..3779f299b02fbce5ef6fbb2303f56c6cf2d640e7
--- /dev/null
+++ b/test/examples/md/ENERGIES
@@ -0,0 +1,50 @@
+         1  0.00472945  110.096     -1.1023492072     -1.1018262261     -1.0970967730   0.288545E-05     0.25
+         2  0.01424065  232.496     -1.1128688938     -1.1117644858     -1.0975238350   0.182162E-04     0.25
+         3  0.02228702  351.956     -1.1216882365     -1.1200163669     -1.0977293448   0.596327E-04     0.25
+         4  0.02592222  412.578     -1.1256188624     -1.1236590243     -1.0977368045   0.137607E-03     0.24
+         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.23
+         6  0.02170348  311.439     -1.1206087528     -1.1191293469     -1.0974258636   0.389716E-03     0.24
+         7  0.01806912  208.928     -1.1163887071     -1.1153962539     -1.0973271357   0.530786E-03     0.23
+         8  0.01550309  123.508     -1.1133979574     -1.1128112667     -1.0973081718   0.656212E-03     0.23
+         9  0.01428927   71.351     -1.1119610076     -1.1116220739     -1.0973328023   0.755177E-03     0.24
+        10  0.01412005   48.653     -1.1117171754     -1.1114860650     -1.0973660187   0.826435E-03     0.23
+        11  0.01454963   43.205     -1.1121477411     -1.1119425095     -1.0973928823   0.875667E-03     0.23
+        12  0.01522198   44.147     -1.1128400647     -1.1126303571     -1.0974083755   0.911456E-03     0.23
+        13  0.01592316   45.526     -1.1135548344     -1.1133385763     -1.0974154187   0.942258E-03     0.23
+        14  0.01655033   45.568     -1.1141854503     -1.1139689917     -1.0974186637   0.974901E-03     0.24
+        15  0.01706605   44.715     -1.1146975180     -1.1144851121     -1.0974190627   0.101412E-02     0.23
+        16  0.01746680   44.005     -1.1150947618     -1.1148857283     -1.0974189329   0.106282E-02     0.22
+        17  0.01776074   44.244     -1.1153899632     -1.1151797929     -1.0974190575   0.112264E-02     0.24
+        18  0.01795742   45.772     -1.1155935307     -1.1153761050     -1.0974186815   0.119434E-02     0.23
+        19  0.01806576   48.537     -1.1157147808     -1.1154842182     -1.0974184559   0.127815E-02     0.23
+        20  0.01809373   52.255     -1.1157599169     -1.1155116921     -1.0974179583   0.137401E-02     0.23
+        21  0.01805054   56.516     -1.1157360008     -1.1154675379     -1.0974169961   0.148167E-02     0.23
+        22  0.01794636   60.905     -1.1156512292     -1.1153619159     -1.0974155607   0.160074E-02     0.24
+        23  0.01779314   65.074     -1.1155167676     -1.1152076534     -1.0974145094   0.173073E-02     0.23
+        24  0.01760410   68.722     -1.1153426839     -1.1150162383     -1.0974121397   0.187108E-02     0.24
+        25  0.01739640   71.638     -1.1151469827     -1.1148066858     -1.0974102809   0.202107E-02     0.24
+        26  0.01718921   73.709     -1.1149481806     -1.1145980447     -1.0974088338   0.217994E-02     0.23
+        27  0.01699582   74.870     -1.1147573603     -1.1144017101     -1.0974058862   0.234681E-02     0.23
+        28  0.01683495   75.111     -1.1145981234     -1.1142413309     -1.0974063855   0.252070E-02     0.25
+        29  0.01670265   74.489     -1.1144603569     -1.1141065157     -1.0974038654   0.270054E-02     0.24
+        30  0.01661442   73.081     -1.1143644220     -1.1140172732     -1.0974028537   0.288524E-02     0.24
+        31  0.01655815   70.980     -1.1143033888     -1.1139662190     -1.0974080684   0.307358E-02     0.23
+        32  0.01650569   68.325     -1.1142240908     -1.1138995296     -1.0973938363   0.326432E-02     0.23
+        33  0.01657766   65.255     -1.1142857160     -1.1139757411     -1.0973980782   0.345624E-02     0.23
+        34  0.01674936   61.905     -1.1144438592     -1.1141497957     -1.0974004352   0.364807E-02     0.23
+        35  0.01702316   58.440     -1.1146791594     -1.1144015566     -1.0973784004   0.383857E-02     0.23
+        36  0.01763441   55.015     -1.1152782856     -1.1150169543     -1.0973825424   0.402661E-02     0.23
+        37  0.01848514   51.771     -1.1161573098     -1.1159113844     -1.0974262399   0.421112E-02     0.23
+        38  0.01897016   48.857     -1.1166648547     -1.1164327728     -1.0974626172   0.439118E-02     0.23
+        39  0.01858750   46.386     -1.1162605862     -1.1160402423     -1.0974527395   0.456614E-02     0.22
+        40  0.01744917   44.419     -1.1150750202     -1.1148640199     -1.0974148488   0.473558E-02     0.23
+        41  0.01610603   42.978     -1.1136853843     -1.1134812305     -1.0973752036   0.489928E-02     0.23
+        42  0.01516204   42.048     -1.1127114865     -1.1125117498     -1.0973497053   0.505718E-02     0.23
+        43  0.01497724   41.607     -1.1125324644     -1.1123348215     -1.0973575818   0.520925E-02     0.23
+        44  0.01549914   41.655     -1.1130663421     -1.1128684718     -1.0973693342   0.535541E-02     0.24
+        45  0.01649282   42.196     -1.1140950557     -1.1138946136     -1.0974017920   0.549556E-02     0.24
+        46  0.01752242   43.235     -1.1151502868     -1.1149449129     -1.0974224937   0.562968E-02     0.23
+        47  0.01826876   44.768     -1.1159079382     -1.1156952780     -1.0974265218   0.575782E-02     0.29
+        48  0.01863973   46.745     -1.1162911025     -1.1160690555     -1.0974293221   0.588031E-02     0.28
+        49  0.01862430   49.045     -1.1162747263     -1.1160417513     -1.0974174556   0.599772E-02     0.24
+        50  0.01840782   51.542     -1.1160488582     -1.1158040226     -1.0973962069   0.611084E-02     0.23
diff --git a/test/examples/md/GEOMETRY b/test/examples/md/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..99afcdea42b2a843f164962a4b29f8f63c16e0db
--- /dev/null
+++ b/test/examples/md/GEOMETRY
@@ -0,0 +1,2 @@
+      0.740084462274      0.045946600273      0.049790097126             -0.000187193069      0.000212525459      0.000230307582
+     -0.740084462274     -0.045946600273     -0.049790097126              0.000187193069     -0.000212525459     -0.000230307582
diff --git a/test/examples/md/GEOMETRY.xyz b/test/examples/md/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15b6e3715df41db74f68e973a4f400d438925ea8
--- /dev/null
+++ b/test/examples/md/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      0.391635831546      0.024313893781      0.026347784726             -0.000099058306      0.000112463630      0.000121873524
+  H     -0.391635831546     -0.024313893781     -0.026347784726              0.000099058306     -0.000112463630     -0.000121873524
diff --git a/test/examples/md/LATEST b/test/examples/md/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/examples/md/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           1
diff --git a/test/examples/md/RESTART.1 b/test/examples/md/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..146dd1cb90e5bff9998ad2a2567dcf3167124809
Binary files /dev/null and b/test/examples/md/RESTART.1 differ
diff --git a/test/examples/md/TRAJEC.xyz b/test/examples/md/TRAJEC.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a550acbe47e5c4d4cdbabaf65041ca6e70a0fa95
--- /dev/null
+++ b/test/examples/md/TRAJEC.xyz
@@ -0,0 +1,200 @@
+           2
+ STEP:           1
+ H      0.371489      0.000511      0.000554
+ H     -0.371489     -0.000511     -0.000554
+           2
+ STEP:           2
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+ H     -0.372684     -0.001021     -0.001106
+           2
+ STEP:           3
+ H      0.374409      0.001528      0.001656
+ H     -0.374409     -0.001528     -0.001656
+           2
+ STEP:           4
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+           2
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+           2
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+           2
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+ H     -0.384323     -0.004980     -0.005396
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+           2
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+           2
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+ H      0.383871      0.007377      0.007994
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+           2
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+           2
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+           2
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+           2
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diff --git a/test/examples/md/TRAJECTORY b/test/examples/md/TRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..938315e8aa26e0a107af689e5ee1e95ca0febae0
--- /dev/null
+++ b/test/examples/md/TRAJECTORY
@@ -0,0 +1,100 @@
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+     37        0.74149444230477        0.03443672134444        0.03731729409361        0.00013864647024        0.00022959911555        0.00024880596230
+     37       -0.74149444230477       -0.03443672134444       -0.03731729409361       -0.00013864647024       -0.00022959911555       -0.00024880596230
+     38        0.74199920017784        0.03535285200351        0.03831006292093        0.00011333074516        0.00022843904823        0.00024754902429
+     38       -0.74199920017784       -0.03535285200351       -0.03831006292093       -0.00011333074516       -0.00022843904823       -0.00024754902429
+     39        0.74240108826605        0.03626423373030        0.03929768628789        0.00008747527307        0.00022723141891        0.00024624056979
+     39       -0.74240108826605       -0.03626423373031       -0.03929768628789       -0.00008747527307       -0.00022723141891       -0.00024624056979
+     40        0.74269900236237        0.03717070335480        0.04027998747923        0.00006153996769        0.00022599290438        0.00024489865284
+     40       -0.74269900236237       -0.03717070335480       -0.04027998747923       -0.00006153996769       -0.00022599290438       -0.00024489865284
+     41        0.74289340800760        0.03807217696532        0.04125687551058        0.00003585112144        0.00022474355412        0.00024354499486
+     41       -0.74289340800760       -0.03807217696533       -0.04125687551058       -0.00003585112144       -0.00022474355412       -0.00024354499486
+     42        0.74298581133387        0.03896865178777        0.04222834743813        0.00001048866569        0.00022348267808        0.00024217888239
+     42       -0.74298581133387       -0.03896865178777       -0.04222834743813       -0.00001048866569       -0.00022348267808       -0.00024217888239
+     43        0.74297731733313        0.03986003838995        0.04319430656967       -0.00001474968690        0.00022219565239        0.00024078445181
+     43       -0.74297731733313       -0.03986003838995       -0.04319430656967        0.00001474968690       -0.00022219565239       -0.00024078445181
+     44        0.74286781383868        0.04074621700688        0.04415462305260       -0.00004009642226        0.00022088100968        0.00023936007438
+     44       -0.74286781383868       -0.04074621700688       -0.04415462305261        0.00004009642226       -0.00022088100968       -0.00023936007438
+     45        0.74265654595502        0.04162708646738        0.04510918716471       -0.00006564676576        0.00021952106504        0.00023788664062
+     45       -0.74265654595502       -0.04162708646739       -0.04510918716471        0.00006564676576       -0.00021952106504       -0.00023788664062
+     46        0.74234263971264        0.04250238552716        0.04605771617754       -0.00009134238039        0.00021810231001        0.00023634953748
+     46       -0.74234263971264       -0.04250238552717       -0.04605771617754        0.00009134238039       -0.00021810231001       -0.00023634953748
+     47        0.74192580691191        0.04337190494748        0.04699998346457       -0.00011688598986        0.00021667055455        0.00023479831214
+     47       -0.74192580691191       -0.04337190494748       -0.04699998346457        0.00011688598986       -0.00021667055455       -0.00023479831214
+     48        0.74140755179378        0.04423574996358        0.04793610267467       -0.00014176306461        0.00021525878766        0.00023326873051
+     48       -0.74140755179378       -0.04423574996359       -0.04793610267468        0.00014176306461       -0.00021525878766       -0.00023326873051
+     49        0.74079170239500        0.04509397524877        0.04886613330868       -0.00016538618998        0.00021385628867        0.00023174930644
+     49       -0.74079170239500       -0.04509397524877       -0.04886613330868        0.00016538618998       -0.00021385628867       -0.00023174930644
+     50        0.74008446227396        0.04594660027294        0.04979009712617       -0.00018719306900        0.00021252545941        0.00023030758250
+     50       -0.74008446227396       -0.04594660027294       -0.04979009712617        0.00018719306900       -0.00021252545941       -0.00023030758250
diff --git a/test/examples/md/input.inp b/test/examples/md/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..6fc12e118ffb5d28c1e98e28c0b7eac69d1788e7
--- /dev/null
+++ b/test/examples/md/input.inp
@@ -0,0 +1,41 @@
+&INFO
+isolated hydrogen molecule.
+simple molecular dynamics deltat=4au
+&END
+
+&CPMD
+ MOLECULAR DYNAMICS CP
+
+ TRAJECTORY XYZ
+
+ TEMPERATURE
+  50.0D0
+
+ MAXSTEP
+  50
+ TIMESTEP
+  4.0
+&END
+
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 0.371   0.000   0.000
+-0.371   0.000   0.000
+&END
+
diff --git a/test/examples/md/output.out b/test/examples/md/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..b625a45fff05a02658c881cdd8fe97631662722b
--- /dev/null
+++ b/test/examples/md/output.out
@@ -0,0 +1,374 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-25 17:12:06.301   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/nve
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/nve
+ THE PROCESS ID IS:                                         25046
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * simple molecular dynamics deltat=4au                                       *
+ ******************************************************************************
+
+ CAR-PARRINELLO MOLECULAR DYNAMICS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ ITERATIVE ORTHOGONALIZATION
+    MAXIT:                                                     30
+    EPS:                                                 1.00E-06
+ MAXIMUM NUMBER OF STEPS:                                50 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  4.0000
+ TIME STEP FOR IONS:                                       4.0000
+ TRAJECTORIES ARE SAVED ON FILE
+ TRAJEC.xyz IS SAVED ON FILE
+ ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
+ ION DYNAMICS:      THE TEMPERATURE IS NOT CONTROLLED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                                            NONE
+    LDA XC THROUGH PADE APPROXIMATION
+    S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      H       0.701088       0.000000       0.000000       3
+    2      H      -0.701088       0.000000       0.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              1
+ NUMBER OF ELECTRONS:                                     2.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Jan 11 18:21:49 1996   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   H                   |  
+    |  Atomic Number                   :   1                   |  
+    |  Number of core states           :   0                   |  
+    |  Number of valence states        :   1                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Ceperley-Alder                     |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    1.0000              |  
+    |  Full Potential Total Energy     -.445894                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     1    S     .5000      -.23366                        |  
+    |     2    P     .5000      -.23366                        |  
+    |  Number of Mesh Points :   511                           |  
+    |  Pseudoatom Total Energy    -.445889                     |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   17133  136605      90    1281    5089       1       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 15.11781
+ CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              3455.14726
+ LATTICE VECTOR A1(BOHR):           15.1178     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    15.1178     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0661     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0661     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0661
+ REAL SPACE MESH:                    90           90           90
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 136605
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                0.48 SECONDS
+
+ ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    2.000000 (G-SPACE):    2.000000
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+
+ DEGREES OF FREEDOM FOR SYSTEM:                                 3
+
+ RVSCAL| RESCALING IONIC TEMP FROM      50.00000 TO      50.00000
+ ================================================================
+ ==                     FORCES INITIALIZATION                  ==
+ ================================================================
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+ ================================================================
+ ==                END OF FORCES INITIALIZATION                ==
+ ================================================================
+
+ TIME FOR INITIALIZATION:                            1.07 SECONDS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.702013       0.000966       0.001047
+       2       H          -0.702013      -0.000966      -0.001047
+ ****************************************************************
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.10234921 A.U.
+ (K)                  KINETIC ENERGY =            0.83136071 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.48680398 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.17235462 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -0.86930120 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.57760473 A.U.
+
+       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
+         1  0.00473   110.1      -1.10235      -1.10183      -1.09710   0.289E-05    0.25
+         2  0.01424   232.5      -1.11287      -1.11176      -1.09752   0.182E-04    0.25
+         3  0.02229   352.0      -1.12169      -1.12002      -1.09773   0.596E-04    0.25
+         4  0.02592   412.6      -1.12562      -1.12366      -1.09774   0.138E-03    0.24
+         5  0.02507   393.2      -1.12453      -1.12267      -1.09759   0.252E-03    0.23
+         6  0.02170   311.4      -1.12061      -1.11913      -1.09743   0.390E-03    0.24
+         7  0.01807   208.9      -1.11639      -1.11540      -1.09733   0.531E-03    0.23
+         8  0.01550   123.5      -1.11340      -1.11281      -1.09731   0.656E-03    0.23
+         9  0.01429    71.4      -1.11196      -1.11162      -1.09733   0.755E-03    0.24
+        10  0.01412    48.7      -1.11172      -1.11149      -1.09737   0.826E-03    0.23
+        11  0.01455    43.2      -1.11215      -1.11194      -1.09739   0.876E-03    0.23
+        12  0.01522    44.1      -1.11284      -1.11263      -1.09741   0.911E-03    0.23
+        13  0.01592    45.5      -1.11355      -1.11334      -1.09742   0.942E-03    0.23
+        14  0.01655    45.6      -1.11419      -1.11397      -1.09742   0.975E-03    0.24
+        15  0.01707    44.7      -1.11470      -1.11449      -1.09742   0.101E-02    0.23
+        16  0.01747    44.0      -1.11509      -1.11489      -1.09742   0.106E-02    0.22
+        17  0.01776    44.2      -1.11539      -1.11518      -1.09742   0.112E-02    0.24
+        18  0.01796    45.8      -1.11559      -1.11538      -1.09742   0.119E-02    0.23
+        19  0.01807    48.5      -1.11571      -1.11548      -1.09742   0.128E-02    0.23
+        20  0.01809    52.3      -1.11576      -1.11551      -1.09742   0.137E-02    0.23
+        21  0.01805    56.5      -1.11574      -1.11547      -1.09742   0.148E-02    0.23
+        22  0.01795    60.9      -1.11565      -1.11536      -1.09742   0.160E-02    0.24
+        23  0.01779    65.1      -1.11552      -1.11521      -1.09741   0.173E-02    0.23
+        24  0.01760    68.7      -1.11534      -1.11502      -1.09741   0.187E-02    0.24
+        25  0.01740    71.6      -1.11515      -1.11481      -1.09741   0.202E-02    0.24
+        26  0.01719    73.7      -1.11495      -1.11460      -1.09741   0.218E-02    0.23
+        27  0.01700    74.9      -1.11476      -1.11440      -1.09741   0.235E-02    0.23
+        28  0.01683    75.1      -1.11460      -1.11424      -1.09741   0.252E-02    0.25
+        29  0.01670    74.5      -1.11446      -1.11411      -1.09740   0.270E-02    0.24
+        30  0.01661    73.1      -1.11436      -1.11402      -1.09740   0.289E-02    0.24
+        31  0.01656    71.0      -1.11430      -1.11397      -1.09741   0.307E-02    0.23
+        32  0.01651    68.3      -1.11422      -1.11390      -1.09739   0.326E-02    0.23
+        33  0.01658    65.3      -1.11429      -1.11398      -1.09740   0.346E-02    0.23
+        34  0.01675    61.9      -1.11444      -1.11415      -1.09740   0.365E-02    0.23
+        35  0.01702    58.4      -1.11468      -1.11440      -1.09738   0.384E-02    0.23
+        36  0.01763    55.0      -1.11528      -1.11502      -1.09738   0.403E-02    0.23
+        37  0.01849    51.8      -1.11616      -1.11591      -1.09743   0.421E-02    0.23
+        38  0.01897    48.9      -1.11666      -1.11643      -1.09746   0.439E-02    0.23
+        39  0.01859    46.4      -1.11626      -1.11604      -1.09745   0.457E-02    0.22
+        40  0.01745    44.4      -1.11508      -1.11486      -1.09741   0.474E-02    0.23
+        41  0.01611    43.0      -1.11369      -1.11348      -1.09738   0.490E-02    0.23
+        42  0.01516    42.0      -1.11271      -1.11251      -1.09735   0.506E-02    0.23
+        43  0.01498    41.6      -1.11253      -1.11233      -1.09736   0.521E-02    0.23
+        44  0.01550    41.7      -1.11307      -1.11287      -1.09737   0.536E-02    0.24
+        45  0.01649    42.2      -1.11410      -1.11389      -1.09740   0.550E-02    0.24
+        46  0.01752    43.2      -1.11515      -1.11494      -1.09742   0.563E-02    0.23
+        47  0.01827    44.8      -1.11591      -1.11570      -1.09743   0.576E-02    0.29
+        48  0.01864    46.7      -1.11629      -1.11607      -1.09743   0.588E-02    0.28
+        49  0.01862    49.0      -1.11627      -1.11604      -1.09742   0.600E-02    0.24
+        50  0.01841    51.5      -1.11605      -1.11580      -1.09740   0.611E-02    0.23
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                      AVERAGED QUANTITIES                     *
+ ****************************************************************
+                              MEAN VALUE       +/-  RMS DEVIATION
+                                     <x>     [<x^2>-<x>^2]**(1/2)
+ ELECTRON KINETIC ENERGY        0.017239             0.288826E-02
+ IONIC TEMPERATURE               88.6689              90.3464    
+ DENSITY FUNCTIONAL ENERGY     -1.115075             0.322126E-02
+ CLASSICAL ENERGY              -1.114654             0.296260E-02
+ CONSERVED ENERGY              -1.097415             0.889663E-04
+ NOSE ENERGY ELECTRONS          0.000000              0.00000    
+ NOSE ENERGY IONS               0.000000              0.00000    
+ CONSTRAINTS ENERGY             0.000000              0.00000    
+ RESTRAINTS ENERGY              0.000000              0.00000    
+ ION DISPLACEMENT           0.260644E-02             0.193303E-02
+ CPU TIME                         0.2361
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.740084       0.045947       0.049790
+       2       H          -0.740084      -0.045947      -0.049790
+ ****************************************************************
+
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.39929E-02         NORM =    2.08955E-03
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     1.9999999999
+    IN R-SPACE =                                     1.9999999999
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.11604886 A.U.
+ (K)                  KINETIC ENERGY =            1.06454894 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.50409415 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.14497305 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.04064388 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.63585977 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.00      0.00     13.36     13.36
+ mdpt                 1        0.00      0.00     12.89     12.89
+ mdmain               1        0.02      0.02     12.89     12.89
+ forcedr             51        0.00      0.00     11.98     11.98
+ forces              51        0.00      0.00     11.97     11.97
+ forces_a            51        0.00      0.00      9.41      9.41
+ rscpot              51        0.00      0.00      9.41      9.41
+ vofrho              52        0.00      0.00      8.04      8.04
+ VOFRHOB             52        0.21      0.21      5.04      5.04
+ INVFFTN            157        5.02      5.02      5.02      5.02
+ FWFFTN             105        3.00      3.00      3.00      3.00
+ VOFRHOA             52        0.12      0.12      3.00      3.00
+ vpsi                53        0.26      0.26      2.65      2.65
+ xcener_new          52        0.17      0.17      2.46      2.46
+ mikeu               52        2.29      2.29      2.29      2.29
+ rhoofr              51        0.39      0.39      1.70      1.70
+ initrun              1        0.00      0.00      0.83      0.83
+ rinitwf              1        0.00      0.00      0.83      0.83
+ ATOMWF               1        0.00      0.00      0.83      0.83
+ potfor              51        0.49      0.49      0.49      0.49
+ ATRHO                1        0.35      0.35      0.40      0.40
+ ppener              52        0.29      0.29      0.29      0.29
+ rinit                1        0.00      0.00      0.26      0.26
+ rggen                1        0.01      0.01      0.26      0.26
+ loadpa               1        0.01      0.01      0.26      0.26
+ EICALC              52        0.18      0.18      0.18      0.18
+ NUMPW                1        0.10      0.10      0.10      0.10
+ dist_ksmat           1        0.00      0.00      0.10      0.10
+ RINFORCE             1        0.00      0.00      0.10      0.10
+ loadpa_b             1        0.10      0.10      0.10      0.10
+ loadpa_c             1        0.10      0.10      0.10      0.10
+ FORMFN               1        0.10      0.10      0.10      0.10
+ loadpa_a             1        0.05      0.05      0.05      0.05
+ POSUPA              50        0.01      0.01      0.03      0.03
+ ovlap              152        0.01      0.01      0.02      0.02
+ VELUPA             100        0.02      0.02      0.02      0.02
+ PHFAC               51        0.01      0.01      0.01      0.01
+ RORTOG              50        0.00      0.00      0.01      0.01
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES 13.36 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES 13.37 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-25 17:12:19.667   
diff --git a/test/examples/md/run.sh b/test/examples/md/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/examples/md/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/md/dcd/ENERGIES b/test/unittests/cpmd_4.1/md/dcd/ENERGIES
new file mode 100644
index 0000000000000000000000000000000000000000..3cd94f657c6274216f449d6533ca06f6441ee5e1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/dcd/ENERGIES
@@ -0,0 +1,50 @@
+         1  0.00472945  110.096     -1.1023492072     -1.1018262261     -1.0970967730   0.288545E-05     0.24
+         2  0.01424065  232.496     -1.1128688938     -1.1117644858     -1.0975238350   0.182162E-04     0.25
+         3  0.02228702  351.956     -1.1216882365     -1.1200163669     -1.0977293448   0.596327E-04     0.23
+         4  0.02592222  412.578     -1.1256188624     -1.1236590243     -1.0977368045   0.137607E-03     0.24
+         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.23
+         6  0.02170348  311.439     -1.1206087528     -1.1191293469     -1.0974258636   0.389716E-03     0.23
+         7  0.01806912  208.928     -1.1163887071     -1.1153962539     -1.0973271357   0.530786E-03     0.24
+         8  0.01550309  123.508     -1.1133979574     -1.1128112667     -1.0973081718   0.656212E-03     0.23
+         9  0.01428927   71.351     -1.1119610076     -1.1116220739     -1.0973328023   0.755177E-03     0.23
+        10  0.01412005   48.653     -1.1117171754     -1.1114860650     -1.0973660187   0.826435E-03     0.23
+        11  0.01454963   43.205     -1.1121477411     -1.1119425095     -1.0973928823   0.875667E-03     0.23
+        12  0.01522198   44.147     -1.1128400647     -1.1126303571     -1.0974083755   0.911456E-03     0.23
+        13  0.01592316   45.526     -1.1135548344     -1.1133385763     -1.0974154187   0.942258E-03     0.23
+        14  0.01655033   45.568     -1.1141854503     -1.1139689917     -1.0974186637   0.974901E-03     0.22
+        15  0.01706605   44.715     -1.1146975180     -1.1144851121     -1.0974190627   0.101412E-02     0.24
+        16  0.01746680   44.005     -1.1150947618     -1.1148857283     -1.0974189329   0.106282E-02     0.22
+        17  0.01776074   44.244     -1.1153899632     -1.1151797929     -1.0974190575   0.112264E-02     0.23
+        18  0.01795742   45.772     -1.1155935307     -1.1153761050     -1.0974186815   0.119434E-02     0.23
+        19  0.01806576   48.537     -1.1157147808     -1.1154842182     -1.0974184559   0.127815E-02     0.22
+        20  0.01809373   52.255     -1.1157599169     -1.1155116921     -1.0974179583   0.137401E-02     0.23
+        21  0.01805054   56.516     -1.1157360008     -1.1154675379     -1.0974169961   0.148167E-02     0.23
+        22  0.01794636   60.905     -1.1156512292     -1.1153619159     -1.0974155607   0.160074E-02     0.23
+        23  0.01779314   65.074     -1.1155167676     -1.1152076534     -1.0974145094   0.173073E-02     0.23
+        24  0.01760410   68.722     -1.1153426839     -1.1150162383     -1.0974121397   0.187108E-02     0.23
+        25  0.01739640   71.638     -1.1151469827     -1.1148066858     -1.0974102809   0.202107E-02     0.23
+        26  0.01718921   73.709     -1.1149481806     -1.1145980447     -1.0974088338   0.217994E-02     0.24
+        27  0.01699582   74.870     -1.1147573603     -1.1144017101     -1.0974058862   0.234681E-02     0.23
+        28  0.01683495   75.111     -1.1145981234     -1.1142413309     -1.0974063855   0.252070E-02     0.23
+        29  0.01670265   74.489     -1.1144603569     -1.1141065157     -1.0974038654   0.270054E-02     0.23
+        30  0.01661442   73.081     -1.1143644220     -1.1140172732     -1.0974028537   0.288524E-02     0.23
+        31  0.01655815   70.980     -1.1143033888     -1.1139662190     -1.0974080684   0.307358E-02     0.23
+        32  0.01650569   68.325     -1.1142240908     -1.1138995296     -1.0973938363   0.326432E-02     0.23
+        33  0.01657766   65.255     -1.1142857160     -1.1139757411     -1.0973980782   0.345624E-02     0.23
+        34  0.01674936   61.905     -1.1144438592     -1.1141497957     -1.0974004352   0.364807E-02     0.23
+        35  0.01702316   58.440     -1.1146791594     -1.1144015566     -1.0973784004   0.383857E-02     0.23
+        36  0.01763441   55.015     -1.1152782856     -1.1150169543     -1.0973825424   0.402661E-02     0.23
+        37  0.01848514   51.771     -1.1161573098     -1.1159113844     -1.0974262399   0.421112E-02     0.23
+        38  0.01897016   48.857     -1.1166648547     -1.1164327728     -1.0974626172   0.439118E-02     0.23
+        39  0.01858750   46.386     -1.1162605862     -1.1160402423     -1.0974527395   0.456614E-02     0.23
+        40  0.01744917   44.419     -1.1150750202     -1.1148640199     -1.0974148488   0.473558E-02     0.22
+        41  0.01610603   42.978     -1.1136853843     -1.1134812305     -1.0973752036   0.489928E-02     0.23
+        42  0.01516204   42.048     -1.1127114865     -1.1125117498     -1.0973497053   0.505718E-02     0.23
+        43  0.01497724   41.607     -1.1125324644     -1.1123348215     -1.0973575818   0.520925E-02     0.22
+        44  0.01549914   41.655     -1.1130663421     -1.1128684718     -1.0973693342   0.535541E-02     0.23
+        45  0.01649282   42.196     -1.1140950557     -1.1138946136     -1.0974017920   0.549556E-02     0.22
+        46  0.01752242   43.235     -1.1151502868     -1.1149449129     -1.0974224937   0.562968E-02     0.23
+        47  0.01826876   44.768     -1.1159079382     -1.1156952780     -1.0974265218   0.575782E-02     0.22
+        48  0.01863973   46.745     -1.1162911025     -1.1160690555     -1.0974293221   0.588031E-02     0.23
+        49  0.01862430   49.045     -1.1162747263     -1.1160417513     -1.0974174556   0.599772E-02     0.22
+        50  0.01840782   51.542     -1.1160488582     -1.1158040226     -1.0973962069   0.611084E-02     0.22
diff --git a/test/unittests/cpmd_4.1/md/dcd/GEOMETRY b/test/unittests/cpmd_4.1/md/dcd/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..99afcdea42b2a843f164962a4b29f8f63c16e0db
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/dcd/GEOMETRY
@@ -0,0 +1,2 @@
+      0.740084462274      0.045946600273      0.049790097126             -0.000187193069      0.000212525459      0.000230307582
+     -0.740084462274     -0.045946600273     -0.049790097126              0.000187193069     -0.000212525459     -0.000230307582
diff --git a/test/unittests/cpmd_4.1/md/dcd/GEOMETRY.xyz b/test/unittests/cpmd_4.1/md/dcd/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15b6e3715df41db74f68e973a4f400d438925ea8
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/dcd/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      0.391635831546      0.024313893781      0.026347784726             -0.000099058306      0.000112463630      0.000121873524
+  H     -0.391635831546     -0.024313893781     -0.026347784726              0.000099058306     -0.000112463630     -0.000121873524
diff --git a/test/unittests/cpmd_4.1/md/dcd/LATEST b/test/unittests/cpmd_4.1/md/dcd/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/dcd/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           1
diff --git a/test/unittests/cpmd_4.1/md/dcd/RESTART.1 b/test/unittests/cpmd_4.1/md/dcd/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..1ca9d0b7f223eda2adabc2c8dcab08e74d2ce166
Binary files /dev/null and b/test/unittests/cpmd_4.1/md/dcd/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/md/dcd/TRAJEC.dcd b/test/unittests/cpmd_4.1/md/dcd/TRAJEC.dcd
new file mode 100644
index 0000000000000000000000000000000000000000..e8fc4f6b37c81c219953bbe8f341153537fe3eca
Binary files /dev/null and b/test/unittests/cpmd_4.1/md/dcd/TRAJEC.dcd differ
diff --git a/test/unittests/cpmd_4.1/md/dcd/TRAJECTORY b/test/unittests/cpmd_4.1/md/dcd/TRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..938315e8aa26e0a107af689e5ee1e95ca0febae0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/dcd/TRAJECTORY
@@ -0,0 +1,100 @@
+      1        0.70201340784773        0.00096620207776        0.00104702184853        0.00039772295627        0.00024115257177        0.00026132422738
+      1       -0.70201340784773       -0.00096620207776       -0.00104702184853       -0.00039772295627       -0.00024115257177       -0.00026132422738
+      2        0.70427017594465        0.00192922057414        0.00209059381907        0.00068971096691        0.00024011990909        0.00026020518573
+      2       -0.70427017594465       -0.00192922057414       -0.00209059381907       -0.00068971096691       -0.00024011990909       -0.00026020518573
+      3        0.70753109558303        0.00288716135048        0.00312866333435        0.00088653459833        0.00023876982089        0.00025874216695
+      3       -0.70753109558303       -0.00288716135048       -0.00312866333435       -0.00088653459833       -0.00023876982089       -0.00025874216695
+      4        0.71136245273128        0.00383937914123        0.00416053115468        0.00097170700396        0.00023727594271        0.00025712333073
+      4       -0.71136245273128       -0.00383937914123       -0.00416053115468       -0.00097170700396       -0.00023727594271       -0.00025712333073
+      5        0.71530475161473        0.00478536889215        0.00518564998016        0.00094644268934        0.00023563385430        0.00025534388718
+      5       -0.71530475161473       -0.00478536889215       -0.00518564998016       -0.00094644268934       -0.00023563385430       -0.00025534388718
+      6        0.71893399424602        0.00572444997561        0.00620328225215        0.00082839676152        0.00023386099777        0.00025342273759
+      6       -0.71893399424602       -0.00572444997561       -0.00620328225215       -0.00082839676152       -0.00023386099777       -0.00025342273759
+      7        0.72193192570691        0.00665625687434        0.00721303188086        0.00065043437225        0.00023204071799        0.00025145019840
+      7       -0.72193192570691       -0.00665625687434       -0.00721303188086       -0.00065043437225       -0.00023204071799       -0.00025145019840
+      8        0.72413746922406        0.00758077571951        0.00821488383936        0.00045168695311        0.00023026062676        0.00024952121008
+      8       -0.72413746922405       -0.00758077571951       -0.00821488383936       -0.00045168695311       -0.00023026062676       -0.00024952121008
+      9        0.72554542133177        0.00849834188842        0.00920920156151        0.00026604758553        0.00022865706989        0.00024778352359
+      9       -0.72554542133177       -0.00849834188842       -0.00920920156151       -0.00026604758553       -0.00022865706989       -0.00024778352359
+     10        0.72626584990829        0.00941003227866        0.01019715202805        0.00011553435138        0.00022739762125        0.00024641872984
+     10       -0.72626584990828       -0.00941003227866       -0.01019715202805       -0.00011553435138       -0.00022739762125       -0.00024641872984
+     11        0.72646969614282        0.01031752285845        0.01118055140022        0.00000919157561        0.00022656626230        0.00024551783523
+     11       -0.72646969614281       -0.01031752285845       -0.01118055140022       -0.00000919157561       -0.00022656626230       -0.00024551783523
+     12        0.72633938251320        0.01122256237707        0.01216129470990       -0.00005391350069        0.00022617397185        0.00024509273727
+     12       -0.72633938251319       -0.01122256237707       -0.01216129470990        0.00005391350069       -0.00022617397185       -0.00024509273727
+     13        0.72603838813733        0.01212691463322        0.01314129329840       -0.00008020751653        0.00022621309441        0.00024513514017
+     13       -0.72603838813732       -0.01212691463322       -0.01314129329840        0.00008020751653       -0.00022621309441       -0.00024513514017
+     14        0.72569772238094        0.01303226713237        0.01412237583128       -0.00007837151973        0.00022661957795        0.00024557563428
+     14       -0.72569772238093       -0.01303226713237       -0.01412237583128        0.00007837151973       -0.00022661957795       -0.00024557563428
+     15        0.72541141597952        0.01393987125682        0.01510589837261       -0.00005721545799        0.00022729120928        0.00024630345710
+     15       -0.72541141597952       -0.01393987125682       -0.01510589837261        0.00005721545799       -0.00022729120928       -0.00024630345710
+     16        0.72523999871705        0.01485059680662        0.01609280348805       -0.00002416178131        0.00022815395964        0.00024723838775
+     16       -0.72523999871704       -0.01485059680662       -0.01609280348805        0.00002416178131       -0.00022815395964       -0.00024723838775
+     17        0.72521812172908        0.01576510293390        0.01708380547460        0.00001507794579        0.00022913474609        0.00024830123034
+     17       -0.72521812172908       -0.01576510293391       -0.01708380547460       -0.00001507794579       -0.00022913474609       -0.00024830123034
+     18        0.72536062228341        0.01668367477532        0.01807921333078        0.00005625041435        0.00023014808425        0.00024939935061
+     18       -0.72536062228340       -0.01668367477532       -0.01807921333078       -0.00005625041435       -0.00023014808425       -0.00024939935061
+     19        0.72566812504388        0.01760628760793        0.01907900027949        0.00009650087857        0.00023114641406        0.00025048121053
+     19       -0.72566812504387       -0.01760628760793       -0.01907900027949       -0.00009650087857       -0.00023114641406       -0.00025048121053
+     20        0.72613262931195        0.01853284608778        0.02008306301505        0.00013403687154        0.00023209856863        0.00025151303647
+     20       -0.72613262931194       -0.01853284608778       -0.02008306301505       -0.00013403687154       -0.00023209856863       -0.00025151303647
+     21        0.72674042001620        0.01946307615693        0.02109110457125        0.00016766415629        0.00023295798887        0.00025244437542
+     21       -0.72674042001620       -0.01946307615693       -0.02109110457125       -0.00016766415629       -0.00023295798887       -0.00025244437542
+     22        0.72747394256230        0.02039650999872        0.02210261801843        0.00019672664260        0.00023370463452        0.00025325351120
+     22       -0.72747394256230       -0.02039650999872       -0.02210261801843       -0.00019672664260       -0.00023370463452       -0.00025325351120
+     23        0.72831423315702        0.02133271323312        0.02311713266083        0.00022098344374        0.00023433759982        0.00025393946265
+     23       -0.72831423315702       -0.02133271323312       -0.02311713266083       -0.00022098344374       -0.00023433759982       -0.00025393946265
+     24        0.72924181011222        0.02227121079730        0.02413413371961        0.00024032818130        0.00023483603069        0.00025447963179
+     24       -0.72924181011222       -0.02227121079730       -0.02413413371961       -0.00024032818130       -0.00023483603069       -0.00025447963179
+     25        0.73023685860739        0.02321140147860        0.02515296971514        0.00025481624125        0.00023519298119        0.00025486649200
+     25       -0.73023685860739       -0.02321140147860       -0.02515296971514       -0.00025481624125       -0.00023519298119       -0.00025486649200
+     26        0.73128034004219        0.02415275464679        0.02617306565557        0.00026467349225        0.00023542168715        0.00025511438699
+     26       -0.73128034004219       -0.02415275464680       -0.02617306565557       -0.00026467349225       -0.00023542168715       -0.00025511438699
+     27        0.73235424654535        0.02509477497584        0.02719388481103        0.00027010758805        0.00023551447637        0.00025521500303
+     27       -0.73235424654535       -0.02509477497584       -0.02719388481103       -0.00027010758805       -0.00023551447637       -0.00025521500303
+     28        0.73344120074658        0.02603687045779        0.02821478567984        0.00027134564227        0.00023546694185        0.00025516356438
+     28       -0.73344120074658       -0.02603687045779       -0.02821478567984       -0.00027134564227       -0.00023546694185       -0.00025516356438
+     29        0.73452501168355        0.02697851051064        0.02923519332609        0.00026869648870        0.00023529533309        0.00025497768132
+     29       -0.73452501168355       -0.02697851051064       -0.02923519332609       -0.00026869648870       -0.00023529533309       -0.00025497768132
+     30        0.73559077265617        0.02791923312252        0.03025460713037        0.00026241162068        0.00023499769277        0.00025465523294
+     30       -0.73559077265616       -0.02791923312252       -0.03025460713037       -0.00026241162068       -0.00023499769277       -0.00025465523294
+     31        0.73662430464896        0.02885849205281        0.03127243518962        0.00025272074446        0.00023456774370        0.00025418941566
+     31       -0.73662430464896       -0.02885849205281       -0.03127243518962       -0.00025272074446       -0.00023456774370       -0.00025418941566
+     32        0.73761253861181        0.02979577507214        0.03228812245563        0.00023992413820        0.00023402010459        0.00025359607392
+     32       -0.73761253861180       -0.02979577507214       -0.03228812245563       -0.00023992413820       -0.00023402010459       -0.00025359607392
+     33        0.73854369775457        0.03073065288949        0.03330120378100        0.00022427440798        0.00023335689709        0.00025287750774
+     33       -0.73854369775457       -0.03073065288950       -0.03330120378100       -0.00022427440798       -0.00023335689709       -0.00025287750774
+     34        0.73940673387562        0.03166263024882        0.03431114251756        0.00020599682177        0.00023257175449        0.00025202681362
+     34       -0.73940673387561       -0.03166263024882       -0.03431114251756       -0.00020599682177       -0.00023257175449       -0.00025202681362
+     35        0.74019167232872        0.03259122692542        0.03531741828998        0.00018541181754        0.00023167860378        0.00025105908813
+     35       -0.74019167232872       -0.03259122692542       -0.03531741828998       -0.00018541181754       -0.00023167860378       -0.00025105908813
+     36        0.74089002841595        0.03351605907910        0.03631961522256        0.00016284624701        0.00023068680238        0.00024998447545
+     36       -0.74089002841595       -0.03351605907910       -0.03631961522256       -0.00016284624701       -0.00023068680238       -0.00024998447545
+     37        0.74149444230477        0.03443672134444        0.03731729409361        0.00013864647024        0.00022959911555        0.00024880596230
+     37       -0.74149444230477       -0.03443672134444       -0.03731729409361       -0.00013864647024       -0.00022959911555       -0.00024880596230
+     38        0.74199920017784        0.03535285200351        0.03831006292093        0.00011333074516        0.00022843904823        0.00024754902429
+     38       -0.74199920017784       -0.03535285200351       -0.03831006292093       -0.00011333074516       -0.00022843904823       -0.00024754902429
+     39        0.74240108826605        0.03626423373030        0.03929768628789        0.00008747527307        0.00022723141891        0.00024624056979
+     39       -0.74240108826605       -0.03626423373031       -0.03929768628789       -0.00008747527307       -0.00022723141891       -0.00024624056979
+     40        0.74269900236237        0.03717070335480        0.04027998747923        0.00006153996769        0.00022599290438        0.00024489865284
+     40       -0.74269900236237       -0.03717070335480       -0.04027998747923       -0.00006153996769       -0.00022599290438       -0.00024489865284
+     41        0.74289340800760        0.03807217696532        0.04125687551058        0.00003585112144        0.00022474355412        0.00024354499486
+     41       -0.74289340800760       -0.03807217696533       -0.04125687551058       -0.00003585112144       -0.00022474355412       -0.00024354499486
+     42        0.74298581133387        0.03896865178777        0.04222834743813        0.00001048866569        0.00022348267808        0.00024217888239
+     42       -0.74298581133387       -0.03896865178777       -0.04222834743813       -0.00001048866569       -0.00022348267808       -0.00024217888239
+     43        0.74297731733313        0.03986003838995        0.04319430656967       -0.00001474968690        0.00022219565239        0.00024078445181
+     43       -0.74297731733313       -0.03986003838995       -0.04319430656967        0.00001474968690       -0.00022219565239       -0.00024078445181
+     44        0.74286781383868        0.04074621700688        0.04415462305260       -0.00004009642226        0.00022088100968        0.00023936007438
+     44       -0.74286781383868       -0.04074621700688       -0.04415462305261        0.00004009642226       -0.00022088100968       -0.00023936007438
+     45        0.74265654595502        0.04162708646738        0.04510918716471       -0.00006564676576        0.00021952106504        0.00023788664062
+     45       -0.74265654595502       -0.04162708646739       -0.04510918716471        0.00006564676576       -0.00021952106504       -0.00023788664062
+     46        0.74234263971264        0.04250238552716        0.04605771617754       -0.00009134238039        0.00021810231001        0.00023634953748
+     46       -0.74234263971264       -0.04250238552717       -0.04605771617754        0.00009134238039       -0.00021810231001       -0.00023634953748
+     47        0.74192580691191        0.04337190494748        0.04699998346457       -0.00011688598986        0.00021667055455        0.00023479831214
+     47       -0.74192580691191       -0.04337190494748       -0.04699998346457        0.00011688598986       -0.00021667055455       -0.00023479831214
+     48        0.74140755179378        0.04423574996358        0.04793610267467       -0.00014176306461        0.00021525878766        0.00023326873051
+     48       -0.74140755179378       -0.04423574996359       -0.04793610267468        0.00014176306461       -0.00021525878766       -0.00023326873051
+     49        0.74079170239500        0.04509397524877        0.04886613330868       -0.00016538618998        0.00021385628867        0.00023174930644
+     49       -0.74079170239500       -0.04509397524877       -0.04886613330868        0.00016538618998       -0.00021385628867       -0.00023174930644
+     50        0.74008446227396        0.04594660027294        0.04979009712617       -0.00018719306900        0.00021252545941        0.00023030758250
+     50       -0.74008446227396       -0.04594660027294       -0.04979009712617        0.00018719306900       -0.00021252545941       -0.00023030758250
diff --git a/test/unittests/cpmd_4.1/md/dcd/input.inp b/test/unittests/cpmd_4.1/md/dcd/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..3b5f6e58cc8169e08d9a7dda65f223948666cc8a
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/dcd/input.inp
@@ -0,0 +1,41 @@
+&INFO
+isolated hydrogen molecule.
+simple molecular dynamics deltat=4au
+&END
+
+&CPMD
+ MOLECULAR DYNAMICS CP
+
+ TRAJECTORY DCD
+
+ TEMPERATURE
+  50.0D0
+
+ MAXSTEP
+  50
+ TIMESTEP
+  4.0
+&END
+
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 0.371   0.000   0.000
+-0.371   0.000   0.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/md/dcd/output.out b/test/unittests/cpmd_4.1/md/dcd/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..b0c9787d3951165b0d4048e0c16dc0311f557c4d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/dcd/output.out
@@ -0,0 +1,375 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-26 14:19:39.304   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/dcd
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/dcd
+ THE PROCESS ID IS:                                         10925
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * simple molecular dynamics deltat=4au                                       *
+ ******************************************************************************
+
+ CAR-PARRINELLO MOLECULAR DYNAMICS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ ITERATIVE ORTHOGONALIZATION
+    MAXIT:                                                     30
+    EPS:                                                 1.00E-06
+ MAXIMUM NUMBER OF STEPS:                                50 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  4.0000
+ TIME STEP FOR IONS:                                       4.0000
+ TRAJECTORIES ARE SAVED ON FILE
+ TRAJEC.dcd IS SAVED ON FILE
+ ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
+ ION DYNAMICS:      THE TEMPERATURE IS NOT CONTROLLED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                                            NONE
+    LDA XC THROUGH PADE APPROXIMATION
+    S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      H       0.701088       0.000000       0.000000       3
+    2      H      -0.701088       0.000000       0.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              1
+ NUMBER OF ELECTRONS:                                     2.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Jan 11 18:21:49 1996   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   H                   |  
+    |  Atomic Number                   :   1                   |  
+    |  Number of core states           :   0                   |  
+    |  Number of valence states        :   1                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Ceperley-Alder                     |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    1.0000              |  
+    |  Full Potential Total Energy     -.445894                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     1    S     .5000      -.23366                        |  
+    |     2    P     .5000      -.23366                        |  
+    |  Number of Mesh Points :   511                           |  
+    |  Pseudoatom Total Energy    -.445889                     |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   17133  136605      90    1281    5089       1       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 15.11781
+ CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              3455.14726
+ LATTICE VECTOR A1(BOHR):           15.1178     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    15.1178     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0661     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0661     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0661
+ REAL SPACE MESH:                    90           90           90
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 136605
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                0.50 SECONDS
+
+ ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    2.000000 (G-SPACE):    2.000000
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+
+ DEGREES OF FREEDOM FOR SYSTEM:                                 3
+
+ RVSCAL| RESCALING IONIC TEMP FROM      50.00000 TO      50.00000
+ ================================================================
+ ==                     FORCES INITIALIZATION                  ==
+ ================================================================
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+ ================================================================
+ ==                END OF FORCES INITIALIZATION                ==
+ ================================================================
+
+ TIME FOR INITIALIZATION:                            1.06 SECONDS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.702013       0.000966       0.001047
+       2       H          -0.702013      -0.000966      -0.001047
+ ****************************************************************
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.10234921 A.U.
+ (K)                  KINETIC ENERGY =            0.83136071 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.48680398 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.17235462 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -0.86930120 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.57760473 A.U.
+
+       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
+         1  0.00473   110.1      -1.10235      -1.10183      -1.09710   0.289E-05    0.24
+ FILE TRAJEC.dcd EXISTS, NEW DATA WILL BE APPENDED
+         2  0.01424   232.5      -1.11287      -1.11176      -1.09752   0.182E-04    0.25
+         3  0.02229   352.0      -1.12169      -1.12002      -1.09773   0.596E-04    0.23
+         4  0.02592   412.6      -1.12562      -1.12366      -1.09774   0.138E-03    0.24
+         5  0.02507   393.2      -1.12453      -1.12267      -1.09759   0.252E-03    0.23
+         6  0.02170   311.4      -1.12061      -1.11913      -1.09743   0.390E-03    0.23
+         7  0.01807   208.9      -1.11639      -1.11540      -1.09733   0.531E-03    0.24
+         8  0.01550   123.5      -1.11340      -1.11281      -1.09731   0.656E-03    0.23
+         9  0.01429    71.4      -1.11196      -1.11162      -1.09733   0.755E-03    0.23
+        10  0.01412    48.7      -1.11172      -1.11149      -1.09737   0.826E-03    0.23
+        11  0.01455    43.2      -1.11215      -1.11194      -1.09739   0.876E-03    0.23
+        12  0.01522    44.1      -1.11284      -1.11263      -1.09741   0.911E-03    0.23
+        13  0.01592    45.5      -1.11355      -1.11334      -1.09742   0.942E-03    0.23
+        14  0.01655    45.6      -1.11419      -1.11397      -1.09742   0.975E-03    0.22
+        15  0.01707    44.7      -1.11470      -1.11449      -1.09742   0.101E-02    0.24
+        16  0.01747    44.0      -1.11509      -1.11489      -1.09742   0.106E-02    0.22
+        17  0.01776    44.2      -1.11539      -1.11518      -1.09742   0.112E-02    0.23
+        18  0.01796    45.8      -1.11559      -1.11538      -1.09742   0.119E-02    0.23
+        19  0.01807    48.5      -1.11571      -1.11548      -1.09742   0.128E-02    0.22
+        20  0.01809    52.3      -1.11576      -1.11551      -1.09742   0.137E-02    0.23
+        21  0.01805    56.5      -1.11574      -1.11547      -1.09742   0.148E-02    0.23
+        22  0.01795    60.9      -1.11565      -1.11536      -1.09742   0.160E-02    0.23
+        23  0.01779    65.1      -1.11552      -1.11521      -1.09741   0.173E-02    0.23
+        24  0.01760    68.7      -1.11534      -1.11502      -1.09741   0.187E-02    0.23
+        25  0.01740    71.6      -1.11515      -1.11481      -1.09741   0.202E-02    0.23
+        26  0.01719    73.7      -1.11495      -1.11460      -1.09741   0.218E-02    0.24
+        27  0.01700    74.9      -1.11476      -1.11440      -1.09741   0.235E-02    0.23
+        28  0.01683    75.1      -1.11460      -1.11424      -1.09741   0.252E-02    0.23
+        29  0.01670    74.5      -1.11446      -1.11411      -1.09740   0.270E-02    0.23
+        30  0.01661    73.1      -1.11436      -1.11402      -1.09740   0.289E-02    0.23
+        31  0.01656    71.0      -1.11430      -1.11397      -1.09741   0.307E-02    0.23
+        32  0.01651    68.3      -1.11422      -1.11390      -1.09739   0.326E-02    0.23
+        33  0.01658    65.3      -1.11429      -1.11398      -1.09740   0.346E-02    0.23
+        34  0.01675    61.9      -1.11444      -1.11415      -1.09740   0.365E-02    0.23
+        35  0.01702    58.4      -1.11468      -1.11440      -1.09738   0.384E-02    0.23
+        36  0.01763    55.0      -1.11528      -1.11502      -1.09738   0.403E-02    0.23
+        37  0.01849    51.8      -1.11616      -1.11591      -1.09743   0.421E-02    0.23
+        38  0.01897    48.9      -1.11666      -1.11643      -1.09746   0.439E-02    0.23
+        39  0.01859    46.4      -1.11626      -1.11604      -1.09745   0.457E-02    0.23
+        40  0.01745    44.4      -1.11508      -1.11486      -1.09741   0.474E-02    0.22
+        41  0.01611    43.0      -1.11369      -1.11348      -1.09738   0.490E-02    0.23
+        42  0.01516    42.0      -1.11271      -1.11251      -1.09735   0.506E-02    0.23
+        43  0.01498    41.6      -1.11253      -1.11233      -1.09736   0.521E-02    0.22
+        44  0.01550    41.7      -1.11307      -1.11287      -1.09737   0.536E-02    0.23
+        45  0.01649    42.2      -1.11410      -1.11389      -1.09740   0.550E-02    0.22
+        46  0.01752    43.2      -1.11515      -1.11494      -1.09742   0.563E-02    0.23
+        47  0.01827    44.8      -1.11591      -1.11570      -1.09743   0.576E-02    0.22
+        48  0.01864    46.7      -1.11629      -1.11607      -1.09743   0.588E-02    0.23
+        49  0.01862    49.0      -1.11627      -1.11604      -1.09742   0.600E-02    0.22
+        50  0.01841    51.5      -1.11605      -1.11580      -1.09740   0.611E-02    0.22
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                      AVERAGED QUANTITIES                     *
+ ****************************************************************
+                              MEAN VALUE       +/-  RMS DEVIATION
+                                     <x>     [<x^2>-<x>^2]**(1/2)
+ ELECTRON KINETIC ENERGY        0.017239             0.288826E-02
+ IONIC TEMPERATURE               88.6689              90.3464    
+ DENSITY FUNCTIONAL ENERGY     -1.115075             0.322126E-02
+ CLASSICAL ENERGY              -1.114654             0.296260E-02
+ CONSERVED ENERGY              -1.097415             0.889663E-04
+ NOSE ENERGY ELECTRONS          0.000000              0.00000    
+ NOSE ENERGY IONS               0.000000              0.00000    
+ CONSTRAINTS ENERGY             0.000000              0.00000    
+ RESTRAINTS ENERGY              0.000000              0.00000    
+ ION DISPLACEMENT           0.260644E-02             0.193303E-02
+ CPU TIME                         0.2288
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.740084       0.045947       0.049790
+       2       H          -0.740084      -0.045947      -0.049790
+ ****************************************************************
+
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.39929E-02         NORM =    2.08955E-03
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     1.9999999999
+    IN R-SPACE =                                     1.9999999999
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.11604886 A.U.
+ (K)                  KINETIC ENERGY =            1.06454894 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.50409415 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.14497305 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.04064388 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.63585977 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.01      0.01     13.00     13.00
+ mdpt                 1        0.00      0.00     12.51     12.51
+ mdmain               1        0.02      0.02     12.51     12.51
+ forcedr             51        0.00      0.00     11.60     11.60
+ forces              51        0.01      0.01     11.60     11.60
+ forces_a            51        0.00      0.00      9.10      9.10
+ rscpot              51        0.00      0.00      9.10      9.10
+ vofrho              52        0.00      0.00      7.79      7.79
+ VOFRHOB             52        0.19      0.19      4.89      4.89
+ INVFFTN            157        4.84      4.84      4.84      4.84
+ FWFFTN             105        2.93      2.93      2.93      2.93
+ VOFRHOA             52        0.12      0.12      2.90      2.90
+ vpsi                53        0.26      0.26      2.59      2.59
+ xcener_new          52        0.18      0.18      2.41      2.41
+ mikeu               52        2.24      2.24      2.24      2.24
+ rhoofr              51        0.37      0.37      1.62      1.62
+ initrun              1        0.00      0.00      0.82      0.82
+ rinitwf              1        0.00      0.00      0.81      0.81
+ ATOMWF               1        0.00      0.00      0.81      0.81
+ potfor              51        0.46      0.46      0.46      0.46
+ ATRHO                1        0.36      0.36      0.40      0.40
+ ppener              52        0.28      0.28      0.28      0.28
+ rinit                1        0.00      0.00      0.26      0.26
+ rggen                1        0.01      0.01      0.26      0.26
+ loadpa               1        0.01      0.01      0.25      0.25
+ EICALC              52        0.18      0.18      0.18      0.18
+ NUMPW                1        0.12      0.12      0.12      0.12
+ RINFORCE             1        0.00      0.00      0.10      0.10
+ loadpa_b             1        0.10      0.10      0.10      0.10
+ dist_ksmat           1        0.00      0.00      0.10      0.10
+ FORMFN               1        0.10      0.10      0.10      0.10
+ loadpa_c             1        0.09      0.09      0.09      0.09
+ loadpa_a             1        0.04      0.04      0.04      0.04
+ POSUPA              50        0.01      0.01      0.03      0.03
+ ovlap              152        0.01      0.01      0.02      0.02
+ ROTATE             152        0.01      0.01      0.01      0.01
+ ovlap_grps_a       152        0.01      0.01      0.01      0.01
+ PHFAC               51        0.01      0.01      0.01      0.01
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES 12.98 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES 13.00 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-26 14:19:52.304   
diff --git a/test/unittests/cpmd_4.1/md/dcd/run.sh b/test/unittests/cpmd_4.1/md/dcd/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/dcd/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/md/forces/ENERGIES b/test/unittests/cpmd_4.1/md/forces/ENERGIES
new file mode 100644
index 0000000000000000000000000000000000000000..ca09719898e9b6af84d59683ab5558f8438638f3
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/ENERGIES
@@ -0,0 +1,50 @@
+         1  0.00472945  110.096     -1.1023492072     -1.1018262261     -1.0970967730   0.288545E-05     0.25
+         2  0.01424065  232.496     -1.1128688938     -1.1117644858     -1.0975238350   0.182162E-04     0.24
+         3  0.02228702  351.956     -1.1216882365     -1.1200163669     -1.0977293448   0.596327E-04     0.23
+         4  0.02592222  412.578     -1.1256188624     -1.1236590243     -1.0977368045   0.137607E-03     0.23
+         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.27
+         6  0.02170348  311.439     -1.1206087528     -1.1191293469     -1.0974258636   0.389716E-03     0.26
+         7  0.01806912  208.928     -1.1163887071     -1.1153962539     -1.0973271357   0.530786E-03     0.23
+         8  0.01550309  123.508     -1.1133979574     -1.1128112667     -1.0973081718   0.656212E-03     0.23
+         9  0.01428927   71.351     -1.1119610076     -1.1116220739     -1.0973328023   0.755177E-03     0.23
+        10  0.01412005   48.653     -1.1117171754     -1.1114860650     -1.0973660187   0.826435E-03     0.23
+        11  0.01454963   43.205     -1.1121477411     -1.1119425095     -1.0973928823   0.875667E-03     0.22
+        12  0.01522198   44.147     -1.1128400647     -1.1126303571     -1.0974083755   0.911456E-03     0.23
+        13  0.01592316   45.526     -1.1135548344     -1.1133385763     -1.0974154187   0.942258E-03     0.23
+        14  0.01655033   45.568     -1.1141854503     -1.1139689917     -1.0974186637   0.974901E-03     0.24
+        15  0.01706605   44.715     -1.1146975180     -1.1144851121     -1.0974190627   0.101412E-02     0.23
+        16  0.01746680   44.005     -1.1150947618     -1.1148857283     -1.0974189329   0.106282E-02     0.26
+        17  0.01776074   44.244     -1.1153899632     -1.1151797929     -1.0974190575   0.112264E-02     0.32
+        18  0.01795742   45.772     -1.1155935307     -1.1153761050     -1.0974186815   0.119434E-02     0.34
+        19  0.01806576   48.537     -1.1157147808     -1.1154842182     -1.0974184559   0.127815E-02     0.31
+        20  0.01809373   52.255     -1.1157599169     -1.1155116921     -1.0974179583   0.137401E-02     0.25
+        21  0.01805054   56.516     -1.1157360008     -1.1154675379     -1.0974169961   0.148167E-02     0.23
+        22  0.01794636   60.905     -1.1156512292     -1.1153619159     -1.0974155607   0.160074E-02     0.24
+        23  0.01779314   65.074     -1.1155167676     -1.1152076534     -1.0974145094   0.173073E-02     0.24
+        24  0.01760410   68.722     -1.1153426839     -1.1150162383     -1.0974121397   0.187108E-02     0.31
+        25  0.01739640   71.638     -1.1151469827     -1.1148066858     -1.0974102809   0.202107E-02     0.31
+        26  0.01718921   73.709     -1.1149481806     -1.1145980447     -1.0974088338   0.217994E-02     0.31
+        27  0.01699582   74.870     -1.1147573603     -1.1144017101     -1.0974058862   0.234681E-02     0.30
+        28  0.01683495   75.111     -1.1145981234     -1.1142413309     -1.0974063855   0.252070E-02     0.26
+        29  0.01670265   74.489     -1.1144603569     -1.1141065157     -1.0974038654   0.270054E-02     0.24
+        30  0.01661442   73.081     -1.1143644220     -1.1140172732     -1.0974028537   0.288524E-02     0.24
+        31  0.01655815   70.980     -1.1143033888     -1.1139662190     -1.0974080684   0.307358E-02     0.24
+        32  0.01650569   68.325     -1.1142240908     -1.1138995296     -1.0973938363   0.326432E-02     0.26
+        33  0.01657766   65.255     -1.1142857160     -1.1139757411     -1.0973980782   0.345624E-02     0.25
+        34  0.01674936   61.905     -1.1144438592     -1.1141497957     -1.0974004352   0.364807E-02     0.25
+        35  0.01702316   58.440     -1.1146791594     -1.1144015566     -1.0973784004   0.383857E-02     0.25
+        36  0.01763441   55.015     -1.1152782856     -1.1150169543     -1.0973825424   0.402661E-02     0.24
+        37  0.01848514   51.771     -1.1161573098     -1.1159113844     -1.0974262399   0.421112E-02     0.24
+        38  0.01897016   48.857     -1.1166648547     -1.1164327728     -1.0974626172   0.439118E-02     0.23
+        39  0.01858750   46.386     -1.1162605862     -1.1160402423     -1.0974527395   0.456614E-02     0.24
+        40  0.01744917   44.419     -1.1150750202     -1.1148640199     -1.0974148488   0.473558E-02     0.23
+        41  0.01610603   42.978     -1.1136853843     -1.1134812305     -1.0973752036   0.489928E-02     0.24
+        42  0.01516204   42.048     -1.1127114865     -1.1125117498     -1.0973497053   0.505718E-02     0.24
+        43  0.01497724   41.607     -1.1125324644     -1.1123348215     -1.0973575818   0.520925E-02     0.24
+        44  0.01549914   41.655     -1.1130663421     -1.1128684718     -1.0973693342   0.535541E-02     0.24
+        45  0.01649282   42.196     -1.1140950557     -1.1138946136     -1.0974017920   0.549556E-02     0.24
+        46  0.01752242   43.235     -1.1151502868     -1.1149449129     -1.0974224937   0.562968E-02     0.24
+        47  0.01826876   44.768     -1.1159079382     -1.1156952780     -1.0974265218   0.575782E-02     0.23
+        48  0.01863973   46.745     -1.1162911025     -1.1160690555     -1.0974293221   0.588031E-02     0.24
+        49  0.01862430   49.045     -1.1162747263     -1.1160417513     -1.0974174556   0.599772E-02     0.24
+        50  0.01840782   51.542     -1.1160488582     -1.1158040226     -1.0973962069   0.611084E-02     0.23
diff --git a/test/unittests/cpmd_4.1/md/forces/FTRAJECTORY b/test/unittests/cpmd_4.1/md/forces/FTRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..c32140aaa6a67986256f7b824726c08d1502b027
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/FTRAJECTORY
@@ -0,0 +1,100 @@
+      1        0.70201340784773        0.00096620207776        0.00104702184853        0.00039772295627        0.00024115257177        0.00026132422738        0.15293653991241       -0.00036559789218       -0.00039617900820
+      1       -0.70201340784773       -0.00096620207776       -0.00104702184853       -0.00039772295627       -0.00024115257177       -0.00026132422738       -0.15293653991238        0.00036559789217        0.00039617900820
+      2        0.70427017594465        0.00192922057414        0.00209059381907        0.00068971096691        0.00024011990909        0.00026020518573        0.11531531366819       -0.00058311803901       -0.00063189402061
+      2       -0.70427017594465       -0.00192922057414       -0.00209059381907       -0.00068971096691       -0.00024011990909       -0.00026020518573       -0.11531531366817        0.00058311803901        0.00063189402061
+      3        0.70753109558303        0.00288716135048        0.00312866333435        0.00088653459833        0.00023876982089        0.00025874216695        0.06550822028645       -0.00065721940559       -0.00071219369650
+      3       -0.70753109558303       -0.00288716135048       -0.00312866333435       -0.00088653459833       -0.00023876982089       -0.00025874216695       -0.06550822028643        0.00065721940559        0.00071219369650
+      4        0.71136245273128        0.00383937914123        0.00416053115468        0.00097170700396        0.00023727594271        0.00025712333073        0.01274038874145       -0.00071521910454       -0.00077504482656
+      4       -0.71136245273128       -0.00383937914123       -0.00416053115468       -0.00097170700396       -0.00023727594271       -0.00025712333073       -0.01274038874143        0.00071521910454        0.00077504482656
+      5        0.71530475161473        0.00478536889215        0.00518564998016        0.00094644268934        0.00023563385430        0.00025534388718       -0.03595092814462       -0.00079338139843       -0.00085974499854
+      5       -0.71530475161473       -0.00478536889215       -0.00518564998016       -0.00094644268934       -0.00023563385430       -0.00025534388718        0.03595092814462        0.00079338139843        0.00085974499854
+      6        0.71893399424602        0.00572444997561        0.00620328225215        0.00082839676152        0.00023386099777        0.00025342273759       -0.07249886359899       -0.00083535687643       -0.00090523137578
+      6       -0.71893399424602       -0.00572444997561       -0.00620328225215       -0.00082839676152       -0.00023386099777       -0.00025342273759        0.07249886359898        0.00083535687643        0.00090523137578
+      7        0.72193192570691        0.00665625687434        0.00721303188086        0.00065043437225        0.00023204071799        0.00025145019840       -0.09099668775815       -0.00083694955081       -0.00090695704761
+      7       -0.72193192570691       -0.00665625687434       -0.00721303188086       -0.00065043437225       -0.00023204071799       -0.00025145019840        0.09099668775813        0.00083694955081        0.00090695704761
+      8        0.72413746922406        0.00758077571951        0.00821488383936        0.00045168695311        0.00023026062676        0.00024952121008       -0.09159424624682       -0.00079843530690       -0.00086522082866
+      8       -0.72413746922405       -0.00758077571951       -0.00821488383936       -0.00045168695311       -0.00023026062676       -0.00024952121008        0.09159424624680        0.00079843530690        0.00086522082866
+      9        0.72554542133177        0.00849834188842        0.00920920156151        0.00026604758553        0.00022865706989        0.00024778352359       -0.07895420997853       -0.00067476594144       -0.00073120644326
+      9       -0.72554542133177       -0.00849834188842       -0.00920920156151       -0.00026604758553       -0.00022865706989       -0.00024778352359        0.07895420997851        0.00067476594144        0.00073120644326
+     10        0.72626584990829        0.00941003227866        0.01019715202805        0.00011553435138        0.00022739762125        0.00024641872984       -0.05932357053850       -0.00048230017030       -0.00052264110802
+     10       -0.72626584990828       -0.00941003227866       -0.01019715202805       -0.00011553435138       -0.00022739762125       -0.00024641872984        0.05932357053847        0.00048230017030        0.00052264110802
+     11        0.72646969614282        0.01031752285845        0.01118055140022        0.00000919157561        0.00022656626230        0.00024551783523       -0.03837443648509       -0.00028147632690       -0.00030501838365
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diff --git a/test/unittests/cpmd_4.1/md/forces/GEOMETRY b/test/unittests/cpmd_4.1/md/forces/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..99afcdea42b2a843f164962a4b29f8f63c16e0db
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/GEOMETRY
@@ -0,0 +1,2 @@
+      0.740084462274      0.045946600273      0.049790097126             -0.000187193069      0.000212525459      0.000230307582
+     -0.740084462274     -0.045946600273     -0.049790097126              0.000187193069     -0.000212525459     -0.000230307582
diff --git a/test/unittests/cpmd_4.1/md/forces/GEOMETRY.xyz b/test/unittests/cpmd_4.1/md/forces/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15b6e3715df41db74f68e973a4f400d438925ea8
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      0.391635831546      0.024313893781      0.026347784726             -0.000099058306      0.000112463630      0.000121873524
+  H     -0.391635831546     -0.024313893781     -0.026347784726              0.000099058306     -0.000112463630     -0.000121873524
diff --git a/test/unittests/cpmd_4.1/md/forces/LATEST b/test/unittests/cpmd_4.1/md/forces/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           1
diff --git a/test/unittests/cpmd_4.1/md/forces/RESTART.1 b/test/unittests/cpmd_4.1/md/forces/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..0192fc11db83ddc1c5fc1ed39b856dbb06f9eefd
Binary files /dev/null and b/test/unittests/cpmd_4.1/md/forces/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/md/forces/TRAJEC.xyz b/test/unittests/cpmd_4.1/md/forces/TRAJEC.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a550acbe47e5c4d4cdbabaf65041ca6e70a0fa95
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/TRAJEC.xyz
@@ -0,0 +1,200 @@
+           2
+ STEP:           1
+ H      0.371489      0.000511      0.000554
+ H     -0.371489     -0.000511     -0.000554
+           2
+ STEP:           2
+ H      0.372684      0.001021      0.001106
+ H     -0.372684     -0.001021     -0.001106
+           2
+ STEP:           3
+ H      0.374409      0.001528      0.001656
+ H     -0.374409     -0.001528     -0.001656
+           2
+ STEP:           4
+ H      0.376437      0.002032      0.002202
+ H     -0.376437     -0.002032     -0.002202
+           2
+ STEP:           5
+ H      0.378523      0.002532      0.002744
+ H     -0.378523     -0.002532     -0.002744
+           2
+ STEP:           6
+ H      0.380443      0.003029      0.003283
+ H     -0.380443     -0.003029     -0.003283
+           2
+ STEP:           7
+ H      0.382030      0.003522      0.003817
+ H     -0.382030     -0.003522     -0.003817
+           2
+ STEP:           8
+ H      0.383197      0.004012      0.004347
+ H     -0.383197     -0.004012     -0.004347
+           2
+ STEP:           9
+ H      0.383942      0.004497      0.004873
+ H     -0.383942     -0.004497     -0.004873
+           2
+ STEP:          10
+ H      0.384323      0.004980      0.005396
+ H     -0.384323     -0.004980     -0.005396
+           2
+ STEP:          11
+ H      0.384431      0.005460      0.005916
+ H     -0.384431     -0.005460     -0.005916
+           2
+ STEP:          12
+ H      0.384362      0.005939      0.006435
+ H     -0.384362     -0.005939     -0.006435
+           2
+ STEP:          13
+ H      0.384203      0.006417      0.006954
+ H     -0.384203     -0.006417     -0.006954
+           2
+ STEP:          14
+ H      0.384023      0.006896      0.007473
+ H     -0.384023     -0.006896     -0.007473
+           2
+ STEP:          15
+ H      0.383871      0.007377      0.007994
+ H     -0.383871     -0.007377     -0.007994
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+ STEP:          16
+ H      0.383780      0.007859      0.008516
+ H     -0.383780     -0.007859     -0.008516
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+ STEP:          17
+ H      0.383769      0.008343      0.009040
+ H     -0.383769     -0.008343     -0.009040
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+ STEP:          18
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+ H     -0.383844     -0.008829     -0.009567
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+ H     -0.384007     -0.009317     -0.010096
+           2
+ STEP:          20
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+ H     -0.384253     -0.009807     -0.010627
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+ STEP:          21
+ H      0.384574      0.010299      0.011161
+ H     -0.384574     -0.010299     -0.011161
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+ STEP:          22
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+ STEP:          27
+ H      0.387545      0.013280      0.014390
+ H     -0.387545     -0.013280     -0.014390
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+ H      0.388120      0.013778      0.014931
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+           2
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+           2
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+           2
+ STEP:          39
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+ H     -0.392862     -0.019190     -0.020795
+           2
+ STEP:          40
+ H      0.393019      0.019670      0.021315
+ H     -0.393019     -0.019670     -0.021315
+           2
+ STEP:          41
+ H      0.393122      0.020147      0.021832
+ H     -0.393122     -0.020147     -0.021832
+           2
+ STEP:          42
+ H      0.393171      0.020621      0.022346
+ H     -0.393171     -0.020621     -0.022346
+           2
+ STEP:          43
+ H      0.393167      0.021093      0.022857
+ H     -0.393167     -0.021093     -0.022857
+           2
+ STEP:          44
+ H      0.393109      0.021562      0.023366
+ H     -0.393109     -0.021562     -0.023366
+           2
+ STEP:          45
+ H      0.392997      0.022028      0.023871
+ H     -0.392997     -0.022028     -0.023871
+           2
+ STEP:          46
+ H      0.392831      0.022491      0.024373
+ H     -0.392831     -0.022491     -0.024373
+           2
+ STEP:          47
+ H      0.392610      0.022951      0.024871
+ H     -0.392610     -0.022951     -0.024871
+           2
+ STEP:          48
+ H      0.392336      0.023409      0.025367
+ H     -0.392336     -0.023409     -0.025367
+           2
+ STEP:          49
+ H      0.392010      0.023863      0.025859
+ H     -0.392010     -0.023863     -0.025859
+           2
+ STEP:          50
+ H      0.391636      0.024314      0.026348
+ H     -0.391636     -0.024314     -0.026348
diff --git a/test/unittests/cpmd_4.1/md/forces/TRAJECTORY b/test/unittests/cpmd_4.1/md/forces/TRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..938315e8aa26e0a107af689e5ee1e95ca0febae0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/TRAJECTORY
@@ -0,0 +1,100 @@
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+     43       -0.74297731733313       -0.03986003838995       -0.04319430656967        0.00001474968690       -0.00022219565239       -0.00024078445181
+     44        0.74286781383868        0.04074621700688        0.04415462305260       -0.00004009642226        0.00022088100968        0.00023936007438
+     44       -0.74286781383868       -0.04074621700688       -0.04415462305261        0.00004009642226       -0.00022088100968       -0.00023936007438
+     45        0.74265654595502        0.04162708646738        0.04510918716471       -0.00006564676576        0.00021952106504        0.00023788664062
+     45       -0.74265654595502       -0.04162708646739       -0.04510918716471        0.00006564676576       -0.00021952106504       -0.00023788664062
+     46        0.74234263971264        0.04250238552716        0.04605771617754       -0.00009134238039        0.00021810231001        0.00023634953748
+     46       -0.74234263971264       -0.04250238552717       -0.04605771617754        0.00009134238039       -0.00021810231001       -0.00023634953748
+     47        0.74192580691191        0.04337190494748        0.04699998346457       -0.00011688598986        0.00021667055455        0.00023479831214
+     47       -0.74192580691191       -0.04337190494748       -0.04699998346457        0.00011688598986       -0.00021667055455       -0.00023479831214
+     48        0.74140755179378        0.04423574996358        0.04793610267467       -0.00014176306461        0.00021525878766        0.00023326873051
+     48       -0.74140755179378       -0.04423574996359       -0.04793610267468        0.00014176306461       -0.00021525878766       -0.00023326873051
+     49        0.74079170239500        0.04509397524877        0.04886613330868       -0.00016538618998        0.00021385628867        0.00023174930644
+     49       -0.74079170239500       -0.04509397524877       -0.04886613330868        0.00016538618998       -0.00021385628867       -0.00023174930644
+     50        0.74008446227396        0.04594660027294        0.04979009712617       -0.00018719306900        0.00021252545941        0.00023030758250
+     50       -0.74008446227396       -0.04594660027294       -0.04979009712617        0.00018719306900       -0.00021252545941       -0.00023030758250
diff --git a/test/unittests/cpmd_4.1/md/forces/input.inp b/test/unittests/cpmd_4.1/md/forces/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..ed8782c3ade62b6b03780bfe63a7ee9690c40563
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/input.inp
@@ -0,0 +1,41 @@
+&INFO
+isolated hydrogen molecule.
+simple molecular dynamics deltat=4au
+&END
+
+&CPMD
+ MOLECULAR DYNAMICS CP
+
+ TRAJECTORY XYZ FORCES
+
+ TEMPERATURE
+  50.0D0
+
+ MAXSTEP
+  50
+ TIMESTEP
+  4.0
+&END
+
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 0.371   0.000   0.000
+-0.371   0.000   0.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/md/forces/output.out b/test/unittests/cpmd_4.1/md/forces/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..e1d43a7f863436a4425ef15318b7bb95658b9e75
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/output.out
@@ -0,0 +1,376 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-26 14:24:59.995   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/forces
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/forces
+ THE PROCESS ID IS:                                         11742
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * simple molecular dynamics deltat=4au                                       *
+ ******************************************************************************
+
+ CAR-PARRINELLO MOLECULAR DYNAMICS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ ITERATIVE ORTHOGONALIZATION
+    MAXIT:                                                     30
+    EPS:                                                 1.00E-06
+ MAXIMUM NUMBER OF STEPS:                                50 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  4.0000
+ TIME STEP FOR IONS:                                       4.0000
+ TRAJECTORIES ARE SAVED ON FILE
+ TRAJEC.xyz IS SAVED ON FILE
+ ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
+ ION DYNAMICS:      THE TEMPERATURE IS NOT CONTROLLED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                                            NONE
+    LDA XC THROUGH PADE APPROXIMATION
+    S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      H       0.701088       0.000000       0.000000       3
+    2      H      -0.701088       0.000000       0.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              1
+ NUMBER OF ELECTRONS:                                     2.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Jan 11 18:21:49 1996   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   H                   |  
+    |  Atomic Number                   :   1                   |  
+    |  Number of core states           :   0                   |  
+    |  Number of valence states        :   1                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Ceperley-Alder                     |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    1.0000              |  
+    |  Full Potential Total Energy     -.445894                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     1    S     .5000      -.23366                        |  
+    |     2    P     .5000      -.23366                        |  
+    |  Number of Mesh Points :   511                           |  
+    |  Pseudoatom Total Energy    -.445889                     |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   17133  136605      90    1281    5089       1       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 15.11781
+ CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              3455.14726
+ LATTICE VECTOR A1(BOHR):           15.1178     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    15.1178     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0661     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0661     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0661
+ REAL SPACE MESH:                    90           90           90
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 136605
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                0.58 SECONDS
+
+ ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    2.000000 (G-SPACE):    2.000000
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+
+ DEGREES OF FREEDOM FOR SYSTEM:                                 3
+
+ RVSCAL| RESCALING IONIC TEMP FROM      50.00000 TO      50.00000
+ ================================================================
+ ==                     FORCES INITIALIZATION                  ==
+ ================================================================
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+ ================================================================
+ ==                END OF FORCES INITIALIZATION                ==
+ ================================================================
+
+ TIME FOR INITIALIZATION:                            1.17 SECONDS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.702013       0.000966       0.001047
+       2       H          -0.702013      -0.000966      -0.001047
+ ****************************************************************
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.10234921 A.U.
+ (K)                  KINETIC ENERGY =            0.83136071 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.48680398 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.17235462 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -0.86930120 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.57760473 A.U.
+
+       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
+         1  0.00473   110.1      -1.10235      -1.10183      -1.09710   0.289E-05    0.25
+         2  0.01424   232.5      -1.11287      -1.11176      -1.09752   0.182E-04    0.24
+         3  0.02229   352.0      -1.12169      -1.12002      -1.09773   0.596E-04    0.23
+         4  0.02592   412.6      -1.12562      -1.12366      -1.09774   0.138E-03    0.23
+         5  0.02507   393.2      -1.12453      -1.12267      -1.09759   0.252E-03    0.27
+         6  0.02170   311.4      -1.12061      -1.11913      -1.09743   0.390E-03    0.26
+         7  0.01807   208.9      -1.11639      -1.11540      -1.09733   0.531E-03    0.23
+         8  0.01550   123.5      -1.11340      -1.11281      -1.09731   0.656E-03    0.23
+         9  0.01429    71.4      -1.11196      -1.11162      -1.09733   0.755E-03    0.23
+        10  0.01412    48.7      -1.11172      -1.11149      -1.09737   0.826E-03    0.23
+        11  0.01455    43.2      -1.11215      -1.11194      -1.09739   0.876E-03    0.22
+        12  0.01522    44.1      -1.11284      -1.11263      -1.09741   0.911E-03    0.23
+        13  0.01592    45.5      -1.11355      -1.11334      -1.09742   0.942E-03    0.23
+        14  0.01655    45.6      -1.11419      -1.11397      -1.09742   0.975E-03    0.24
+        15  0.01707    44.7      -1.11470      -1.11449      -1.09742   0.101E-02    0.23
+        16  0.01747    44.0      -1.11509      -1.11489      -1.09742   0.106E-02    0.26
+        17  0.01776    44.2      -1.11539      -1.11518      -1.09742   0.112E-02    0.32
+        18  0.01796    45.8      -1.11559      -1.11538      -1.09742   0.119E-02    0.34
+        19  0.01807    48.5      -1.11571      -1.11548      -1.09742   0.128E-02    0.31
+        20  0.01809    52.3      -1.11576      -1.11551      -1.09742   0.137E-02    0.25
+        21  0.01805    56.5      -1.11574      -1.11547      -1.09742   0.148E-02    0.23
+        22  0.01795    60.9      -1.11565      -1.11536      -1.09742   0.160E-02    0.24
+        23  0.01779    65.1      -1.11552      -1.11521      -1.09741   0.173E-02    0.24
+        24  0.01760    68.7      -1.11534      -1.11502      -1.09741   0.187E-02    0.31
+        25  0.01740    71.6      -1.11515      -1.11481      -1.09741   0.202E-02    0.31
+        26  0.01719    73.7      -1.11495      -1.11460      -1.09741   0.218E-02    0.31
+        27  0.01700    74.9      -1.11476      -1.11440      -1.09741   0.235E-02    0.30
+        28  0.01683    75.1      -1.11460      -1.11424      -1.09741   0.252E-02    0.26
+        29  0.01670    74.5      -1.11446      -1.11411      -1.09740   0.270E-02    0.24
+        30  0.01661    73.1      -1.11436      -1.11402      -1.09740   0.289E-02    0.24
+        31  0.01656    71.0      -1.11430      -1.11397      -1.09741   0.307E-02    0.24
+        32  0.01651    68.3      -1.11422      -1.11390      -1.09739   0.326E-02    0.26
+        33  0.01658    65.3      -1.11429      -1.11398      -1.09740   0.346E-02    0.25
+        34  0.01675    61.9      -1.11444      -1.11415      -1.09740   0.365E-02    0.25
+        35  0.01702    58.4      -1.11468      -1.11440      -1.09738   0.384E-02    0.25
+        36  0.01763    55.0      -1.11528      -1.11502      -1.09738   0.403E-02    0.24
+        37  0.01849    51.8      -1.11616      -1.11591      -1.09743   0.421E-02    0.24
+        38  0.01897    48.9      -1.11666      -1.11643      -1.09746   0.439E-02    0.23
+        39  0.01859    46.4      -1.11626      -1.11604      -1.09745   0.457E-02    0.24
+        40  0.01745    44.4      -1.11508      -1.11486      -1.09741   0.474E-02    0.23
+        41  0.01611    43.0      -1.11369      -1.11348      -1.09738   0.490E-02    0.24
+        42  0.01516    42.0      -1.11271      -1.11251      -1.09735   0.506E-02    0.24
+        43  0.01498    41.6      -1.11253      -1.11233      -1.09736   0.521E-02    0.24
+        44  0.01550    41.7      -1.11307      -1.11287      -1.09737   0.536E-02    0.24
+        45  0.01649    42.2      -1.11410      -1.11389      -1.09740   0.550E-02    0.24
+        46  0.01752    43.2      -1.11515      -1.11494      -1.09742   0.563E-02    0.24
+        47  0.01827    44.8      -1.11591      -1.11570      -1.09743   0.576E-02    0.23
+        48  0.01864    46.7      -1.11629      -1.11607      -1.09743   0.588E-02    0.24
+        49  0.01862    49.0      -1.11627      -1.11604      -1.09742   0.600E-02    0.24
+        50  0.01841    51.5      -1.11605      -1.11580      -1.09740   0.611E-02    0.23
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                      AVERAGED QUANTITIES                     *
+ ****************************************************************
+                              MEAN VALUE       +/-  RMS DEVIATION
+                                     <x>     [<x^2>-<x>^2]**(1/2)
+ ELECTRON KINETIC ENERGY        0.017239             0.288826E-02
+ IONIC TEMPERATURE               88.6689              90.3464    
+ DENSITY FUNCTIONAL ENERGY     -1.115075             0.322126E-02
+ CLASSICAL ENERGY              -1.114654             0.296260E-02
+ CONSERVED ENERGY              -1.097415             0.889663E-04
+ NOSE ENERGY ELECTRONS          0.000000              0.00000    
+ NOSE ENERGY IONS               0.000000              0.00000    
+ CONSTRAINTS ENERGY             0.000000              0.00000    
+ RESTRAINTS ENERGY              0.000000              0.00000    
+ ION DISPLACEMENT           0.260644E-02             0.193303E-02
+ CPU TIME                         0.2502
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.740084       0.045947       0.049790
+       2       H          -0.740084      -0.045947      -0.049790
+ ****************************************************************
+
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.39929E-02         NORM =    2.08955E-03
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     1.9999999999
+    IN R-SPACE =                                     1.9999999999
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.11604886 A.U.
+ (K)                  KINETIC ENERGY =            1.06454894 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.50409415 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.14497305 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.04064388 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.63585977 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.01      0.01     14.26     14.26
+ mdpt                 1        0.00      0.00     13.68     13.68
+ mdmain               1        0.02      0.02     13.68     13.68
+ forcedr             51        0.00      0.00     12.69     12.69
+ forces              51        0.00      0.00     12.69     12.69
+ forces_a            51        0.00      0.00      9.87      9.87
+ rscpot              51        0.00      0.00      9.87      9.87
+ vofrho              52        0.00      0.00      8.39      8.39
+ INVFFTN            157        5.29      5.29      5.29      5.29
+ VOFRHOB             52        0.22      0.22      5.22      5.22
+ FWFFTN             105        3.21      3.21      3.21      3.21
+ VOFRHOA             52        0.13      0.13      3.17      3.17
+ vpsi                53        0.29      0.29      2.90      2.90
+ xcener_new          52        0.19      0.19      2.58      2.58
+ mikeu               52        2.38      2.38      2.38      2.38
+ rhoofr              51        0.40      0.40      1.80      1.80
+ initrun              1        0.00      0.00      0.91      0.91
+ rinitwf              1        0.00      0.00      0.91      0.91
+ ATOMWF               1        0.00      0.00      0.91      0.91
+ potfor              51        0.51      0.51      0.51      0.51
+ ATRHO                1        0.44      0.44      0.49      0.49
+ ppener              52        0.31      0.31      0.31      0.31
+ rinit                1        0.00      0.00      0.30      0.30
+ rggen                1        0.01      0.01      0.30      0.30
+ loadpa               1        0.02      0.02      0.30      0.30
+ EICALC              52        0.20      0.20      0.20      0.20
+ NUMPW                1        0.13      0.13      0.13      0.13
+ RINFORCE             1        0.00      0.00      0.12      0.12
+ loadpa_b             1        0.12      0.12      0.12      0.12
+ FORMFN               1        0.11      0.11      0.11      0.11
+ loadpa_c             1        0.11      0.11      0.11      0.11
+ dist_ksmat           1        0.00      0.00      0.10      0.10
+ loadpa_a             1        0.05      0.05      0.05      0.05
+ POSUPA              50        0.01      0.01      0.03      0.03
+ ovlap              152        0.01      0.01      0.03      0.03
+ RORTOG              50        0.00      0.00      0.02      0.02
+ ovlap_grps_a       152        0.02      0.02      0.02      0.02
+ ROTATE             152        0.02      0.02      0.02      0.02
+ PHFAC               51        0.01      0.01      0.01      0.01
+ forces_b            51        0.01      0.01      0.01      0.01
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES 14.26 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES 14.26 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-26 14:25:14.254   
diff --git a/test/unittests/cpmd_4.1/md/forces/run.sh b/test/unittests/cpmd_4.1/md/forces/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/forces/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/md/ntraj/ENERGIES b/test/unittests/cpmd_4.1/md/ntraj/ENERGIES
new file mode 100644
index 0000000000000000000000000000000000000000..02c7d2ffbe3c10b2428d26bd946366d011c75922
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/ENERGIES
@@ -0,0 +1,50 @@
+         1  0.00472945  110.096     -1.1023492072     -1.1018262261     -1.0970967730   0.288545E-05     0.25
+         2  0.01424065  232.496     -1.1128688938     -1.1117644858     -1.0975238350   0.182162E-04     0.26
+         3  0.02228702  351.956     -1.1216882365     -1.1200163669     -1.0977293448   0.596327E-04     0.25
+         4  0.02592222  412.578     -1.1256188624     -1.1236590243     -1.0977368045   0.137607E-03     0.25
+         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.41
+         6  0.02170348  311.439     -1.1206087528     -1.1191293469     -1.0974258636   0.389716E-03     0.35
+         7  0.01806912  208.928     -1.1163887071     -1.1153962539     -1.0973271357   0.530786E-03     0.36
+         8  0.01550309  123.508     -1.1133979574     -1.1128112667     -1.0973081718   0.656212E-03     0.37
+         9  0.01428927   71.351     -1.1119610076     -1.1116220739     -1.0973328023   0.755177E-03     0.37
+        10  0.01412005   48.653     -1.1117171754     -1.1114860650     -1.0973660187   0.826435E-03     0.39
+        11  0.01454963   43.205     -1.1121477411     -1.1119425095     -1.0973928823   0.875667E-03     0.33
+        12  0.01522198   44.147     -1.1128400647     -1.1126303571     -1.0974083755   0.911456E-03     0.26
+        13  0.01592316   45.526     -1.1135548344     -1.1133385763     -1.0974154187   0.942258E-03     0.24
+        14  0.01655033   45.568     -1.1141854503     -1.1139689917     -1.0974186637   0.974901E-03     0.24
+        15  0.01706605   44.715     -1.1146975180     -1.1144851121     -1.0974190627   0.101412E-02     0.24
+        16  0.01746680   44.005     -1.1150947618     -1.1148857283     -1.0974189329   0.106282E-02     0.26
+        17  0.01776074   44.244     -1.1153899632     -1.1151797929     -1.0974190575   0.112264E-02     0.35
+        18  0.01795742   45.772     -1.1155935307     -1.1153761050     -1.0974186815   0.119434E-02     0.35
+        19  0.01806576   48.537     -1.1157147808     -1.1154842182     -1.0974184559   0.127815E-02     0.34
+        20  0.01809373   52.255     -1.1157599169     -1.1155116921     -1.0974179583   0.137401E-02     0.32
+        21  0.01805054   56.516     -1.1157360008     -1.1154675379     -1.0974169961   0.148167E-02     0.23
+        22  0.01794636   60.905     -1.1156512292     -1.1153619159     -1.0974155607   0.160074E-02     0.23
+        23  0.01779314   65.074     -1.1155167676     -1.1152076534     -1.0974145094   0.173073E-02     0.23
+        24  0.01760410   68.722     -1.1153426839     -1.1150162383     -1.0974121397   0.187108E-02     0.23
+        25  0.01739640   71.638     -1.1151469827     -1.1148066858     -1.0974102809   0.202107E-02     0.23
+        26  0.01718921   73.709     -1.1149481806     -1.1145980447     -1.0974088338   0.217994E-02     0.23
+        27  0.01699582   74.870     -1.1147573603     -1.1144017101     -1.0974058862   0.234681E-02     0.23
+        28  0.01683495   75.111     -1.1145981234     -1.1142413309     -1.0974063855   0.252070E-02     0.23
+        29  0.01670265   74.489     -1.1144603569     -1.1141065157     -1.0974038654   0.270054E-02     0.22
+        30  0.01661442   73.081     -1.1143644220     -1.1140172732     -1.0974028537   0.288524E-02     0.23
+        31  0.01655815   70.980     -1.1143033888     -1.1139662190     -1.0974080684   0.307358E-02     0.24
+        32  0.01650569   68.325     -1.1142240908     -1.1138995296     -1.0973938363   0.326432E-02     0.22
+        33  0.01657766   65.255     -1.1142857160     -1.1139757411     -1.0973980782   0.345624E-02     0.23
+        34  0.01674936   61.905     -1.1144438592     -1.1141497957     -1.0974004352   0.364807E-02     0.23
+        35  0.01702316   58.440     -1.1146791594     -1.1144015566     -1.0973784004   0.383857E-02     0.22
+        36  0.01763441   55.015     -1.1152782856     -1.1150169543     -1.0973825424   0.402661E-02     0.23
+        37  0.01848514   51.771     -1.1161573098     -1.1159113844     -1.0974262399   0.421112E-02     0.22
+        38  0.01897016   48.857     -1.1166648547     -1.1164327728     -1.0974626172   0.439118E-02     0.22
+        39  0.01858750   46.386     -1.1162605862     -1.1160402423     -1.0974527395   0.456614E-02     0.24
+        40  0.01744917   44.419     -1.1150750202     -1.1148640199     -1.0974148488   0.473558E-02     0.23
+        41  0.01610603   42.978     -1.1136853843     -1.1134812305     -1.0973752036   0.489928E-02     0.23
+        42  0.01516204   42.048     -1.1127114865     -1.1125117498     -1.0973497053   0.505718E-02     0.22
+        43  0.01497724   41.607     -1.1125324644     -1.1123348215     -1.0973575818   0.520925E-02     0.23
+        44  0.01549914   41.655     -1.1130663421     -1.1128684718     -1.0973693342   0.535541E-02     0.23
+        45  0.01649282   42.196     -1.1140950557     -1.1138946136     -1.0974017920   0.549556E-02     0.22
+        46  0.01752242   43.235     -1.1151502868     -1.1149449129     -1.0974224937   0.562968E-02     0.22
+        47  0.01826876   44.768     -1.1159079382     -1.1156952780     -1.0974265218   0.575782E-02     0.23
+        48  0.01863973   46.745     -1.1162911025     -1.1160690555     -1.0974293221   0.588031E-02     0.23
+        49  0.01862430   49.045     -1.1162747263     -1.1160417513     -1.0974174556   0.599772E-02     0.23
+        50  0.01840782   51.542     -1.1160488582     -1.1158040226     -1.0973962069   0.611084E-02     0.22
diff --git a/test/unittests/cpmd_4.1/md/ntraj/GEOMETRY b/test/unittests/cpmd_4.1/md/ntraj/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..99afcdea42b2a843f164962a4b29f8f63c16e0db
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/GEOMETRY
@@ -0,0 +1,2 @@
+      0.740084462274      0.045946600273      0.049790097126             -0.000187193069      0.000212525459      0.000230307582
+     -0.740084462274     -0.045946600273     -0.049790097126              0.000187193069     -0.000212525459     -0.000230307582
diff --git a/test/unittests/cpmd_4.1/md/ntraj/GEOMETRY.xyz b/test/unittests/cpmd_4.1/md/ntraj/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15b6e3715df41db74f68e973a4f400d438925ea8
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      0.391635831546      0.024313893781      0.026347784726             -0.000099058306      0.000112463630      0.000121873524
+  H     -0.391635831546     -0.024313893781     -0.026347784726              0.000099058306     -0.000112463630     -0.000121873524
diff --git a/test/unittests/cpmd_4.1/md/ntraj/LATEST b/test/unittests/cpmd_4.1/md/ntraj/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           1
diff --git a/test/unittests/cpmd_4.1/md/ntraj/RESTART.1 b/test/unittests/cpmd_4.1/md/ntraj/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..f5d79f1aa4969bb60dbcfbca85786c92e0135968
Binary files /dev/null and b/test/unittests/cpmd_4.1/md/ntraj/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/md/ntraj/TRAJEC.xyz b/test/unittests/cpmd_4.1/md/ntraj/TRAJEC.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d7e893edac3a468b0365fd495885b9e580dc4101
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/TRAJEC.xyz
@@ -0,0 +1,32 @@
+           2
+ STEP:           1
+ H      0.371489      0.000511      0.000554
+ H     -0.371489     -0.000511     -0.000554
+           2
+ STEP:           8
+ H      0.383197      0.004012      0.004347
+ H     -0.383197     -0.004012     -0.004347
+           2
+ STEP:          15
+ H      0.383871      0.007377      0.007994
+ H     -0.383871     -0.007377     -0.007994
+           2
+ STEP:          22
+ H      0.384963      0.010793      0.011696
+ H     -0.384963     -0.010793     -0.011696
+           2
+ STEP:          29
+ H      0.388694      0.014276      0.015471
+ H     -0.388694     -0.014276     -0.015471
+           2
+ STEP:          36
+ H      0.392062      0.017736      0.019220
+ H     -0.392062     -0.017736     -0.019220
+           2
+ STEP:          43
+ H      0.393167      0.021093      0.022857
+ H     -0.393167     -0.021093     -0.022857
+           2
+ STEP:          50
+ H      0.391636      0.024314      0.026348
+ H     -0.391636     -0.024314     -0.026348
diff --git a/test/unittests/cpmd_4.1/md/ntraj/TRAJECTORY b/test/unittests/cpmd_4.1/md/ntraj/TRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..147fc65673d4ce8634102b0975449d3d083d49b7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/TRAJECTORY
@@ -0,0 +1,16 @@
+      1        0.70201340784773        0.00096620207776        0.00104702184853        0.00039772295627        0.00024115257177        0.00026132422738
+      1       -0.70201340784773       -0.00096620207776       -0.00104702184853       -0.00039772295627       -0.00024115257177       -0.00026132422738
+      8        0.72413746922406        0.00758077571951        0.00821488383936        0.00045168695311        0.00023026062676        0.00024952121008
+      8       -0.72413746922405       -0.00758077571951       -0.00821488383936       -0.00045168695311       -0.00023026062676       -0.00024952121008
+     15        0.72541141597952        0.01393987125682        0.01510589837261       -0.00005721545799        0.00022729120928        0.00024630345710
+     15       -0.72541141597952       -0.01393987125682       -0.01510589837261        0.00005721545799       -0.00022729120928       -0.00024630345710
+     22        0.72747394256230        0.02039650999872        0.02210261801843        0.00019672664260        0.00023370463452        0.00025325351120
+     22       -0.72747394256230       -0.02039650999872       -0.02210261801843       -0.00019672664260       -0.00023370463452       -0.00025325351120
+     29        0.73452501168355        0.02697851051064        0.02923519332609        0.00026869648870        0.00023529533309        0.00025497768132
+     29       -0.73452501168355       -0.02697851051064       -0.02923519332609       -0.00026869648870       -0.00023529533309       -0.00025497768132
+     36        0.74089002841595        0.03351605907910        0.03631961522256        0.00016284624701        0.00023068680238        0.00024998447545
+     36       -0.74089002841595       -0.03351605907910       -0.03631961522256       -0.00016284624701       -0.00023068680238       -0.00024998447545
+     43        0.74297731733313        0.03986003838995        0.04319430656967       -0.00001474968690        0.00022219565239        0.00024078445181
+     43       -0.74297731733313       -0.03986003838995       -0.04319430656967        0.00001474968690       -0.00022219565239       -0.00024078445181
+     50        0.74008446227396        0.04594660027294        0.04979009712617       -0.00018719306900        0.00021252545941        0.00023030758250
+     50       -0.74008446227396       -0.04594660027294       -0.04979009712617        0.00018719306900       -0.00021252545941       -0.00023030758250
diff --git a/test/unittests/cpmd_4.1/md/ntraj/input.inp b/test/unittests/cpmd_4.1/md/ntraj/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..f698db9707b03d92a16eb4bfad7997ac29725e68
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/input.inp
@@ -0,0 +1,42 @@
+&INFO
+isolated hydrogen molecule.
+simple molecular dynamics deltat=4au
+&END
+
+&CPMD
+ MOLECULAR DYNAMICS CP
+
+ TRAJECTORY XYZ SAMPLE
+  7
+
+ TEMPERATURE
+  50.0D0
+
+ MAXSTEP
+  50
+ TIMESTEP
+  4.0
+&END
+
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 0.371   0.000   0.000
+-0.371   0.000   0.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/md/ntraj/output.out b/test/unittests/cpmd_4.1/md/ntraj/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..2d7249c527d6940aa47276616a237b15cce566e0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/output.out
@@ -0,0 +1,373 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-26 14:08:55.686   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/ntraj
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/ntraj
+ THE PROCESS ID IS:                                         10413
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * simple molecular dynamics deltat=4au                                       *
+ ******************************************************************************
+
+ CAR-PARRINELLO MOLECULAR DYNAMICS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ ITERATIVE ORTHOGONALIZATION
+    MAXIT:                                                     30
+    EPS:                                                 1.00E-06
+ MAXIMUM NUMBER OF STEPS:                                50 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  4.0000
+ TIME STEP FOR IONS:                                       4.0000
+ TRAJECTORIES ARE SAVED ON FILE EVERY                     7 STEPS
+ TRAJEC.xyz IS SAVED ON FILE EVERY                        7 STEPS
+ ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
+ ION DYNAMICS:      THE TEMPERATURE IS NOT CONTROLLED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                                            NONE
+    LDA XC THROUGH PADE APPROXIMATION
+    S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      H       0.701088       0.000000       0.000000       3
+    2      H      -0.701088       0.000000       0.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              1
+ NUMBER OF ELECTRONS:                                     2.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Jan 11 18:21:49 1996   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   H                   |  
+    |  Atomic Number                   :   1                   |  
+    |  Number of core states           :   0                   |  
+    |  Number of valence states        :   1                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Ceperley-Alder                     |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    1.0000              |  
+    |  Full Potential Total Energy     -.445894                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     1    S     .5000      -.23366                        |  
+    |     2    P     .5000      -.23366                        |  
+    |  Number of Mesh Points :   511                           |  
+    |  Pseudoatom Total Energy    -.445889                     |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   17133  136605      90    1281    5089       1       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 15.11781
+ CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              3455.14726
+ LATTICE VECTOR A1(BOHR):           15.1178     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    15.1178     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0661     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0661     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0661
+ REAL SPACE MESH:                    90           90           90
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 136605
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                0.48 SECONDS
+
+ ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    2.000000 (G-SPACE):    2.000000
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+
+ DEGREES OF FREEDOM FOR SYSTEM:                                 3
+
+ RVSCAL| RESCALING IONIC TEMP FROM      50.00000 TO      50.00000
+ ================================================================
+ ==                     FORCES INITIALIZATION                  ==
+ ================================================================
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+ ================================================================
+ ==                END OF FORCES INITIALIZATION                ==
+ ================================================================
+
+ TIME FOR INITIALIZATION:                            1.12 SECONDS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.702013       0.000966       0.001047
+       2       H          -0.702013      -0.000966      -0.001047
+ ****************************************************************
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.10234921 A.U.
+ (K)                  KINETIC ENERGY =            0.83136071 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.48680398 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.17235462 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -0.86930120 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.57760473 A.U.
+
+       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
+         1  0.00473   110.1      -1.10235      -1.10183      -1.09710   0.289E-05    0.25
+         2  0.01424   232.5      -1.11287      -1.11176      -1.09752   0.182E-04    0.26
+         3  0.02229   352.0      -1.12169      -1.12002      -1.09773   0.596E-04    0.25
+         4  0.02592   412.6      -1.12562      -1.12366      -1.09774   0.138E-03    0.25
+         5  0.02507   393.2      -1.12453      -1.12267      -1.09759   0.252E-03    0.41
+         6  0.02170   311.4      -1.12061      -1.11913      -1.09743   0.390E-03    0.35
+         7  0.01807   208.9      -1.11639      -1.11540      -1.09733   0.531E-03    0.36
+         8  0.01550   123.5      -1.11340      -1.11281      -1.09731   0.656E-03    0.37
+         9  0.01429    71.4      -1.11196      -1.11162      -1.09733   0.755E-03    0.37
+        10  0.01412    48.7      -1.11172      -1.11149      -1.09737   0.826E-03    0.39
+        11  0.01455    43.2      -1.11215      -1.11194      -1.09739   0.876E-03    0.33
+        12  0.01522    44.1      -1.11284      -1.11263      -1.09741   0.911E-03    0.26
+        13  0.01592    45.5      -1.11355      -1.11334      -1.09742   0.942E-03    0.24
+        14  0.01655    45.6      -1.11419      -1.11397      -1.09742   0.975E-03    0.24
+        15  0.01707    44.7      -1.11470      -1.11449      -1.09742   0.101E-02    0.24
+        16  0.01747    44.0      -1.11509      -1.11489      -1.09742   0.106E-02    0.26
+        17  0.01776    44.2      -1.11539      -1.11518      -1.09742   0.112E-02    0.35
+        18  0.01796    45.8      -1.11559      -1.11538      -1.09742   0.119E-02    0.35
+        19  0.01807    48.5      -1.11571      -1.11548      -1.09742   0.128E-02    0.34
+        20  0.01809    52.3      -1.11576      -1.11551      -1.09742   0.137E-02    0.32
+        21  0.01805    56.5      -1.11574      -1.11547      -1.09742   0.148E-02    0.23
+        22  0.01795    60.9      -1.11565      -1.11536      -1.09742   0.160E-02    0.23
+        23  0.01779    65.1      -1.11552      -1.11521      -1.09741   0.173E-02    0.23
+        24  0.01760    68.7      -1.11534      -1.11502      -1.09741   0.187E-02    0.23
+        25  0.01740    71.6      -1.11515      -1.11481      -1.09741   0.202E-02    0.23
+        26  0.01719    73.7      -1.11495      -1.11460      -1.09741   0.218E-02    0.23
+        27  0.01700    74.9      -1.11476      -1.11440      -1.09741   0.235E-02    0.23
+        28  0.01683    75.1      -1.11460      -1.11424      -1.09741   0.252E-02    0.23
+        29  0.01670    74.5      -1.11446      -1.11411      -1.09740   0.270E-02    0.22
+        30  0.01661    73.1      -1.11436      -1.11402      -1.09740   0.289E-02    0.23
+        31  0.01656    71.0      -1.11430      -1.11397      -1.09741   0.307E-02    0.24
+        32  0.01651    68.3      -1.11422      -1.11390      -1.09739   0.326E-02    0.22
+        33  0.01658    65.3      -1.11429      -1.11398      -1.09740   0.346E-02    0.23
+        34  0.01675    61.9      -1.11444      -1.11415      -1.09740   0.365E-02    0.23
+        35  0.01702    58.4      -1.11468      -1.11440      -1.09738   0.384E-02    0.22
+        36  0.01763    55.0      -1.11528      -1.11502      -1.09738   0.403E-02    0.23
+        37  0.01849    51.8      -1.11616      -1.11591      -1.09743   0.421E-02    0.22
+        38  0.01897    48.9      -1.11666      -1.11643      -1.09746   0.439E-02    0.22
+        39  0.01859    46.4      -1.11626      -1.11604      -1.09745   0.457E-02    0.24
+        40  0.01745    44.4      -1.11508      -1.11486      -1.09741   0.474E-02    0.23
+        41  0.01611    43.0      -1.11369      -1.11348      -1.09738   0.490E-02    0.23
+        42  0.01516    42.0      -1.11271      -1.11251      -1.09735   0.506E-02    0.22
+        43  0.01498    41.6      -1.11253      -1.11233      -1.09736   0.521E-02    0.23
+        44  0.01550    41.7      -1.11307      -1.11287      -1.09737   0.536E-02    0.23
+        45  0.01649    42.2      -1.11410      -1.11389      -1.09740   0.550E-02    0.22
+        46  0.01752    43.2      -1.11515      -1.11494      -1.09742   0.563E-02    0.22
+        47  0.01827    44.8      -1.11591      -1.11570      -1.09743   0.576E-02    0.23
+        48  0.01864    46.7      -1.11629      -1.11607      -1.09743   0.588E-02    0.23
+        49  0.01862    49.0      -1.11627      -1.11604      -1.09742   0.600E-02    0.23
+        50  0.01841    51.5      -1.11605      -1.11580      -1.09740   0.611E-02    0.22
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                      AVERAGED QUANTITIES                     *
+ ****************************************************************
+                              MEAN VALUE       +/-  RMS DEVIATION
+                                     <x>     [<x^2>-<x>^2]**(1/2)
+ ELECTRON KINETIC ENERGY        0.017239             0.288826E-02
+ IONIC TEMPERATURE               88.6689              90.3464    
+ DENSITY FUNCTIONAL ENERGY     -1.115075             0.322126E-02
+ CLASSICAL ENERGY              -1.114654             0.296260E-02
+ CONSERVED ENERGY              -1.097415             0.889663E-04
+ NOSE ENERGY ELECTRONS          0.000000              0.00000    
+ NOSE ENERGY IONS               0.000000              0.00000    
+ CONSTRAINTS ENERGY             0.000000              0.00000    
+ RESTRAINTS ENERGY              0.000000              0.00000    
+ ION DISPLACEMENT           0.260644E-02             0.193303E-02
+ CPU TIME                         0.2600
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.740084       0.045947       0.049790
+       2       H          -0.740084      -0.045947      -0.049790
+ ****************************************************************
+
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.39929E-02         NORM =    2.08955E-03
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     1.9999999999
+    IN R-SPACE =                                     1.9999999999
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.11604886 A.U.
+ (K)                  KINETIC ENERGY =            1.06454894 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.50409415 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.14497305 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.04064388 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.63585977 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.00      0.00     14.60     14.60
+ mdpt                 1        0.00      0.00     14.13     14.13
+ mdmain               1        0.01      0.01     14.13     14.13
+ forcedr             51        0.00      0.00     13.22     13.22
+ forces              51        0.00      0.00     13.22     13.22
+ forces_a            51        0.00      0.00     10.36     10.36
+ rscpot              51        0.00      0.00     10.36     10.36
+ vofrho              52        0.00      0.00      8.82      8.82
+ INVFFTN            157        5.48      5.48      5.48      5.48
+ VOFRHOB             52        0.27      0.27      5.43      5.43
+ VOFRHOA             52        0.12      0.12      3.39      3.39
+ FWFFTN             105        3.39      3.39      3.39      3.39
+ vpsi                53        0.29      0.29      2.94      2.94
+ xcener_new          52        0.21      0.21      2.61      2.61
+ mikeu               52        2.39      2.39      2.39      2.39
+ rhoofr              51        0.44      0.44      1.88      1.88
+ initrun              1        0.00      0.00      0.83      0.83
+ rinitwf              1        0.00      0.00      0.83      0.83
+ ATOMWF               1        0.00      0.00      0.83      0.83
+ potfor              51        0.56      0.56      0.56      0.56
+ ATRHO                1        0.36      0.36      0.40      0.40
+ ppener              52        0.32      0.32      0.32      0.32
+ rinit                1        0.00      0.00      0.26      0.26
+ rggen                1        0.01      0.01      0.26      0.26
+ loadpa               1        0.01      0.01      0.26      0.26
+ EICALC              52        0.19      0.19      0.19      0.19
+ RINFORCE             1        0.00      0.00      0.10      0.10
+ loadpa_b             1        0.10      0.10      0.10      0.10
+ NUMPW                1        0.10      0.10      0.10      0.10
+ dist_ksmat           1        0.00      0.00      0.10      0.10
+ loadpa_c             1        0.10      0.10      0.10      0.10
+ FORMFN               1        0.10      0.10      0.10      0.10
+ loadpa_a             1        0.04      0.04      0.04      0.04
+ POSUPA              50        0.00      0.00      0.02      0.02
+ PHFAC               51        0.02      0.02      0.02      0.02
+ ovlap              152        0.01      0.01      0.02      0.02
+ RORTOG              50        0.00      0.00      0.02      0.02
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES 14.61 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES 14.61 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-26 14:09:10.292   
diff --git a/test/unittests/cpmd_4.1/md/ntraj/run.sh b/test/unittests/cpmd_4.1/md/ntraj/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ntraj/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/md/nve/ENERGIES b/test/unittests/cpmd_4.1/md/nve/ENERGIES
new file mode 100644
index 0000000000000000000000000000000000000000..3779f299b02fbce5ef6fbb2303f56c6cf2d640e7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/ENERGIES
@@ -0,0 +1,50 @@
+         1  0.00472945  110.096     -1.1023492072     -1.1018262261     -1.0970967730   0.288545E-05     0.25
+         2  0.01424065  232.496     -1.1128688938     -1.1117644858     -1.0975238350   0.182162E-04     0.25
+         3  0.02228702  351.956     -1.1216882365     -1.1200163669     -1.0977293448   0.596327E-04     0.25
+         4  0.02592222  412.578     -1.1256188624     -1.1236590243     -1.0977368045   0.137607E-03     0.24
+         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.23
+         6  0.02170348  311.439     -1.1206087528     -1.1191293469     -1.0974258636   0.389716E-03     0.24
+         7  0.01806912  208.928     -1.1163887071     -1.1153962539     -1.0973271357   0.530786E-03     0.23
+         8  0.01550309  123.508     -1.1133979574     -1.1128112667     -1.0973081718   0.656212E-03     0.23
+         9  0.01428927   71.351     -1.1119610076     -1.1116220739     -1.0973328023   0.755177E-03     0.24
+        10  0.01412005   48.653     -1.1117171754     -1.1114860650     -1.0973660187   0.826435E-03     0.23
+        11  0.01454963   43.205     -1.1121477411     -1.1119425095     -1.0973928823   0.875667E-03     0.23
+        12  0.01522198   44.147     -1.1128400647     -1.1126303571     -1.0974083755   0.911456E-03     0.23
+        13  0.01592316   45.526     -1.1135548344     -1.1133385763     -1.0974154187   0.942258E-03     0.23
+        14  0.01655033   45.568     -1.1141854503     -1.1139689917     -1.0974186637   0.974901E-03     0.24
+        15  0.01706605   44.715     -1.1146975180     -1.1144851121     -1.0974190627   0.101412E-02     0.23
+        16  0.01746680   44.005     -1.1150947618     -1.1148857283     -1.0974189329   0.106282E-02     0.22
+        17  0.01776074   44.244     -1.1153899632     -1.1151797929     -1.0974190575   0.112264E-02     0.24
+        18  0.01795742   45.772     -1.1155935307     -1.1153761050     -1.0974186815   0.119434E-02     0.23
+        19  0.01806576   48.537     -1.1157147808     -1.1154842182     -1.0974184559   0.127815E-02     0.23
+        20  0.01809373   52.255     -1.1157599169     -1.1155116921     -1.0974179583   0.137401E-02     0.23
+        21  0.01805054   56.516     -1.1157360008     -1.1154675379     -1.0974169961   0.148167E-02     0.23
+        22  0.01794636   60.905     -1.1156512292     -1.1153619159     -1.0974155607   0.160074E-02     0.24
+        23  0.01779314   65.074     -1.1155167676     -1.1152076534     -1.0974145094   0.173073E-02     0.23
+        24  0.01760410   68.722     -1.1153426839     -1.1150162383     -1.0974121397   0.187108E-02     0.24
+        25  0.01739640   71.638     -1.1151469827     -1.1148066858     -1.0974102809   0.202107E-02     0.24
+        26  0.01718921   73.709     -1.1149481806     -1.1145980447     -1.0974088338   0.217994E-02     0.23
+        27  0.01699582   74.870     -1.1147573603     -1.1144017101     -1.0974058862   0.234681E-02     0.23
+        28  0.01683495   75.111     -1.1145981234     -1.1142413309     -1.0974063855   0.252070E-02     0.25
+        29  0.01670265   74.489     -1.1144603569     -1.1141065157     -1.0974038654   0.270054E-02     0.24
+        30  0.01661442   73.081     -1.1143644220     -1.1140172732     -1.0974028537   0.288524E-02     0.24
+        31  0.01655815   70.980     -1.1143033888     -1.1139662190     -1.0974080684   0.307358E-02     0.23
+        32  0.01650569   68.325     -1.1142240908     -1.1138995296     -1.0973938363   0.326432E-02     0.23
+        33  0.01657766   65.255     -1.1142857160     -1.1139757411     -1.0973980782   0.345624E-02     0.23
+        34  0.01674936   61.905     -1.1144438592     -1.1141497957     -1.0974004352   0.364807E-02     0.23
+        35  0.01702316   58.440     -1.1146791594     -1.1144015566     -1.0973784004   0.383857E-02     0.23
+        36  0.01763441   55.015     -1.1152782856     -1.1150169543     -1.0973825424   0.402661E-02     0.23
+        37  0.01848514   51.771     -1.1161573098     -1.1159113844     -1.0974262399   0.421112E-02     0.23
+        38  0.01897016   48.857     -1.1166648547     -1.1164327728     -1.0974626172   0.439118E-02     0.23
+        39  0.01858750   46.386     -1.1162605862     -1.1160402423     -1.0974527395   0.456614E-02     0.22
+        40  0.01744917   44.419     -1.1150750202     -1.1148640199     -1.0974148488   0.473558E-02     0.23
+        41  0.01610603   42.978     -1.1136853843     -1.1134812305     -1.0973752036   0.489928E-02     0.23
+        42  0.01516204   42.048     -1.1127114865     -1.1125117498     -1.0973497053   0.505718E-02     0.23
+        43  0.01497724   41.607     -1.1125324644     -1.1123348215     -1.0973575818   0.520925E-02     0.23
+        44  0.01549914   41.655     -1.1130663421     -1.1128684718     -1.0973693342   0.535541E-02     0.24
+        45  0.01649282   42.196     -1.1140950557     -1.1138946136     -1.0974017920   0.549556E-02     0.24
+        46  0.01752242   43.235     -1.1151502868     -1.1149449129     -1.0974224937   0.562968E-02     0.23
+        47  0.01826876   44.768     -1.1159079382     -1.1156952780     -1.0974265218   0.575782E-02     0.29
+        48  0.01863973   46.745     -1.1162911025     -1.1160690555     -1.0974293221   0.588031E-02     0.28
+        49  0.01862430   49.045     -1.1162747263     -1.1160417513     -1.0974174556   0.599772E-02     0.24
+        50  0.01840782   51.542     -1.1160488582     -1.1158040226     -1.0973962069   0.611084E-02     0.23
diff --git a/test/unittests/cpmd_4.1/md/nve/GEOMETRY b/test/unittests/cpmd_4.1/md/nve/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..99afcdea42b2a843f164962a4b29f8f63c16e0db
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/GEOMETRY
@@ -0,0 +1,2 @@
+      0.740084462274      0.045946600273      0.049790097126             -0.000187193069      0.000212525459      0.000230307582
+     -0.740084462274     -0.045946600273     -0.049790097126              0.000187193069     -0.000212525459     -0.000230307582
diff --git a/test/unittests/cpmd_4.1/md/nve/GEOMETRY.xyz b/test/unittests/cpmd_4.1/md/nve/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15b6e3715df41db74f68e973a4f400d438925ea8
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      0.391635831546      0.024313893781      0.026347784726             -0.000099058306      0.000112463630      0.000121873524
+  H     -0.391635831546     -0.024313893781     -0.026347784726              0.000099058306     -0.000112463630     -0.000121873524
diff --git a/test/unittests/cpmd_4.1/md/nve/LATEST b/test/unittests/cpmd_4.1/md/nve/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           1
diff --git a/test/unittests/cpmd_4.1/md/nve/RESTART.1 b/test/unittests/cpmd_4.1/md/nve/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..146dd1cb90e5bff9998ad2a2567dcf3167124809
Binary files /dev/null and b/test/unittests/cpmd_4.1/md/nve/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/md/nve/TRAJEC.xyz b/test/unittests/cpmd_4.1/md/nve/TRAJEC.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a550acbe47e5c4d4cdbabaf65041ca6e70a0fa95
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/TRAJEC.xyz
@@ -0,0 +1,200 @@
+           2
+ STEP:           1
+ H      0.371489      0.000511      0.000554
+ H     -0.371489     -0.000511     -0.000554
+           2
+ STEP:           2
+ H      0.372684      0.001021      0.001106
+ H     -0.372684     -0.001021     -0.001106
+           2
+ STEP:           3
+ H      0.374409      0.001528      0.001656
+ H     -0.374409     -0.001528     -0.001656
+           2
+ STEP:           4
+ H      0.376437      0.002032      0.002202
+ H     -0.376437     -0.002032     -0.002202
+           2
+ STEP:           5
+ H      0.378523      0.002532      0.002744
+ H     -0.378523     -0.002532     -0.002744
+           2
+ STEP:           6
+ H      0.380443      0.003029      0.003283
+ H     -0.380443     -0.003029     -0.003283
+           2
+ STEP:           7
+ H      0.382030      0.003522      0.003817
+ H     -0.382030     -0.003522     -0.003817
+           2
+ STEP:           8
+ H      0.383197      0.004012      0.004347
+ H     -0.383197     -0.004012     -0.004347
+           2
+ STEP:           9
+ H      0.383942      0.004497      0.004873
+ H     -0.383942     -0.004497     -0.004873
+           2
+ STEP:          10
+ H      0.384323      0.004980      0.005396
+ H     -0.384323     -0.004980     -0.005396
+           2
+ STEP:          11
+ H      0.384431      0.005460      0.005916
+ H     -0.384431     -0.005460     -0.005916
+           2
+ STEP:          12
+ H      0.384362      0.005939      0.006435
+ H     -0.384362     -0.005939     -0.006435
+           2
+ STEP:          13
+ H      0.384203      0.006417      0.006954
+ H     -0.384203     -0.006417     -0.006954
+           2
+ STEP:          14
+ H      0.384023      0.006896      0.007473
+ H     -0.384023     -0.006896     -0.007473
+           2
+ STEP:          15
+ H      0.383871      0.007377      0.007994
+ H     -0.383871     -0.007377     -0.007994
+           2
+ STEP:          16
+ H      0.383780      0.007859      0.008516
+ H     -0.383780     -0.007859     -0.008516
+           2
+ STEP:          17
+ H      0.383769      0.008343      0.009040
+ H     -0.383769     -0.008343     -0.009040
+           2
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+ H      0.383844      0.008829      0.009567
+ H     -0.383844     -0.008829     -0.009567
+           2
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+ H      0.384007      0.009317      0.010096
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+           2
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+ H      0.384253      0.009807      0.010627
+ H     -0.384253     -0.009807     -0.010627
+           2
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+ H      0.384574      0.010299      0.011161
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+           2
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+ H      0.384963      0.010793      0.011696
+ H     -0.384963     -0.010793     -0.011696
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+ H      0.387545      0.013280      0.014390
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+           2
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+           2
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+ H      0.388694      0.014276      0.015471
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+           2
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+ H      0.389258      0.014774      0.016010
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+           2
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+ H      0.389805      0.015271      0.016549
+ H     -0.389805     -0.015271     -0.016549
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+ H      0.390328      0.015767      0.017086
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+           2
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+ H      0.390820      0.016262      0.017622
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+           2
+ STEP:          34
+ H      0.391277      0.016755      0.018157
+ H     -0.391277     -0.016755     -0.018157
+           2
+ STEP:          35
+ H      0.391693      0.017247      0.018689
+ H     -0.391693     -0.017247     -0.018689
+           2
+ STEP:          36
+ H      0.392062      0.017736      0.019220
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+           2
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+ H     -0.392382     -0.018223     -0.019747
+           2
+ STEP:          38
+ H      0.392649      0.018708      0.020273
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+           2
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+ H      0.392862      0.019190      0.020795
+ H     -0.392862     -0.019190     -0.020795
+           2
+ STEP:          40
+ H      0.393019      0.019670      0.021315
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+           2
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+ H      0.393122      0.020147      0.021832
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+           2
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+ H      0.393171      0.020621      0.022346
+ H     -0.393171     -0.020621     -0.022346
+           2
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+ H      0.393167      0.021093      0.022857
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+           2
+ STEP:          44
+ H      0.393109      0.021562      0.023366
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+           2
+ STEP:          45
+ H      0.392997      0.022028      0.023871
+ H     -0.392997     -0.022028     -0.023871
+           2
+ STEP:          46
+ H      0.392831      0.022491      0.024373
+ H     -0.392831     -0.022491     -0.024373
+           2
+ STEP:          47
+ H      0.392610      0.022951      0.024871
+ H     -0.392610     -0.022951     -0.024871
+           2
+ STEP:          48
+ H      0.392336      0.023409      0.025367
+ H     -0.392336     -0.023409     -0.025367
+           2
+ STEP:          49
+ H      0.392010      0.023863      0.025859
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+           2
+ STEP:          50
+ H      0.391636      0.024314      0.026348
+ H     -0.391636     -0.024314     -0.026348
diff --git a/test/unittests/cpmd_4.1/md/nve/TRAJECTORY b/test/unittests/cpmd_4.1/md/nve/TRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..938315e8aa26e0a107af689e5ee1e95ca0febae0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/TRAJECTORY
@@ -0,0 +1,100 @@
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+     29        0.73452501168355        0.02697851051064        0.02923519332609        0.00026869648870        0.00023529533309        0.00025497768132
+     29       -0.73452501168355       -0.02697851051064       -0.02923519332609       -0.00026869648870       -0.00023529533309       -0.00025497768132
+     30        0.73559077265617        0.02791923312252        0.03025460713037        0.00026241162068        0.00023499769277        0.00025465523294
+     30       -0.73559077265616       -0.02791923312252       -0.03025460713037       -0.00026241162068       -0.00023499769277       -0.00025465523294
+     31        0.73662430464896        0.02885849205281        0.03127243518962        0.00025272074446        0.00023456774370        0.00025418941566
+     31       -0.73662430464896       -0.02885849205281       -0.03127243518962       -0.00025272074446       -0.00023456774370       -0.00025418941566
+     32        0.73761253861181        0.02979577507214        0.03228812245563        0.00023992413820        0.00023402010459        0.00025359607392
+     32       -0.73761253861180       -0.02979577507214       -0.03228812245563       -0.00023992413820       -0.00023402010459       -0.00025359607392
+     33        0.73854369775457        0.03073065288949        0.03330120378100        0.00022427440798        0.00023335689709        0.00025287750774
+     33       -0.73854369775457       -0.03073065288950       -0.03330120378100       -0.00022427440798       -0.00023335689709       -0.00025287750774
+     34        0.73940673387562        0.03166263024882        0.03431114251756        0.00020599682177        0.00023257175449        0.00025202681362
+     34       -0.73940673387561       -0.03166263024882       -0.03431114251756       -0.00020599682177       -0.00023257175449       -0.00025202681362
+     35        0.74019167232872        0.03259122692542        0.03531741828998        0.00018541181754        0.00023167860378        0.00025105908813
+     35       -0.74019167232872       -0.03259122692542       -0.03531741828998       -0.00018541181754       -0.00023167860378       -0.00025105908813
+     36        0.74089002841595        0.03351605907910        0.03631961522256        0.00016284624701        0.00023068680238        0.00024998447545
+     36       -0.74089002841595       -0.03351605907910       -0.03631961522256       -0.00016284624701       -0.00023068680238       -0.00024998447545
+     37        0.74149444230477        0.03443672134444        0.03731729409361        0.00013864647024        0.00022959911555        0.00024880596230
+     37       -0.74149444230477       -0.03443672134444       -0.03731729409361       -0.00013864647024       -0.00022959911555       -0.00024880596230
+     38        0.74199920017784        0.03535285200351        0.03831006292093        0.00011333074516        0.00022843904823        0.00024754902429
+     38       -0.74199920017784       -0.03535285200351       -0.03831006292093       -0.00011333074516       -0.00022843904823       -0.00024754902429
+     39        0.74240108826605        0.03626423373030        0.03929768628789        0.00008747527307        0.00022723141891        0.00024624056979
+     39       -0.74240108826605       -0.03626423373031       -0.03929768628789       -0.00008747527307       -0.00022723141891       -0.00024624056979
+     40        0.74269900236237        0.03717070335480        0.04027998747923        0.00006153996769        0.00022599290438        0.00024489865284
+     40       -0.74269900236237       -0.03717070335480       -0.04027998747923       -0.00006153996769       -0.00022599290438       -0.00024489865284
+     41        0.74289340800760        0.03807217696532        0.04125687551058        0.00003585112144        0.00022474355412        0.00024354499486
+     41       -0.74289340800760       -0.03807217696533       -0.04125687551058       -0.00003585112144       -0.00022474355412       -0.00024354499486
+     42        0.74298581133387        0.03896865178777        0.04222834743813        0.00001048866569        0.00022348267808        0.00024217888239
+     42       -0.74298581133387       -0.03896865178777       -0.04222834743813       -0.00001048866569       -0.00022348267808       -0.00024217888239
+     43        0.74297731733313        0.03986003838995        0.04319430656967       -0.00001474968690        0.00022219565239        0.00024078445181
+     43       -0.74297731733313       -0.03986003838995       -0.04319430656967        0.00001474968690       -0.00022219565239       -0.00024078445181
+     44        0.74286781383868        0.04074621700688        0.04415462305260       -0.00004009642226        0.00022088100968        0.00023936007438
+     44       -0.74286781383868       -0.04074621700688       -0.04415462305261        0.00004009642226       -0.00022088100968       -0.00023936007438
+     45        0.74265654595502        0.04162708646738        0.04510918716471       -0.00006564676576        0.00021952106504        0.00023788664062
+     45       -0.74265654595502       -0.04162708646739       -0.04510918716471        0.00006564676576       -0.00021952106504       -0.00023788664062
+     46        0.74234263971264        0.04250238552716        0.04605771617754       -0.00009134238039        0.00021810231001        0.00023634953748
+     46       -0.74234263971264       -0.04250238552717       -0.04605771617754        0.00009134238039       -0.00021810231001       -0.00023634953748
+     47        0.74192580691191        0.04337190494748        0.04699998346457       -0.00011688598986        0.00021667055455        0.00023479831214
+     47       -0.74192580691191       -0.04337190494748       -0.04699998346457        0.00011688598986       -0.00021667055455       -0.00023479831214
+     48        0.74140755179378        0.04423574996358        0.04793610267467       -0.00014176306461        0.00021525878766        0.00023326873051
+     48       -0.74140755179378       -0.04423574996359       -0.04793610267468        0.00014176306461       -0.00021525878766       -0.00023326873051
+     49        0.74079170239500        0.04509397524877        0.04886613330868       -0.00016538618998        0.00021385628867        0.00023174930644
+     49       -0.74079170239500       -0.04509397524877       -0.04886613330868        0.00016538618998       -0.00021385628867       -0.00023174930644
+     50        0.74008446227396        0.04594660027294        0.04979009712617       -0.00018719306900        0.00021252545941        0.00023030758250
+     50       -0.74008446227396       -0.04594660027294       -0.04979009712617        0.00018719306900       -0.00021252545941       -0.00023030758250
diff --git a/test/unittests/cpmd_4.1/md/nve/input.inp b/test/unittests/cpmd_4.1/md/nve/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..6fc12e118ffb5d28c1e98e28c0b7eac69d1788e7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/input.inp
@@ -0,0 +1,41 @@
+&INFO
+isolated hydrogen molecule.
+simple molecular dynamics deltat=4au
+&END
+
+&CPMD
+ MOLECULAR DYNAMICS CP
+
+ TRAJECTORY XYZ
+
+ TEMPERATURE
+  50.0D0
+
+ MAXSTEP
+  50
+ TIMESTEP
+  4.0
+&END
+
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 0.371   0.000   0.000
+-0.371   0.000   0.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/md/nve/output.out b/test/unittests/cpmd_4.1/md/nve/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..b625a45fff05a02658c881cdd8fe97631662722b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/output.out
@@ -0,0 +1,374 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-25 17:12:06.301   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/nve
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/nve
+ THE PROCESS ID IS:                                         25046
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * simple molecular dynamics deltat=4au                                       *
+ ******************************************************************************
+
+ CAR-PARRINELLO MOLECULAR DYNAMICS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ ITERATIVE ORTHOGONALIZATION
+    MAXIT:                                                     30
+    EPS:                                                 1.00E-06
+ MAXIMUM NUMBER OF STEPS:                                50 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  4.0000
+ TIME STEP FOR IONS:                                       4.0000
+ TRAJECTORIES ARE SAVED ON FILE
+ TRAJEC.xyz IS SAVED ON FILE
+ ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
+ ION DYNAMICS:      THE TEMPERATURE IS NOT CONTROLLED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                                            NONE
+    LDA XC THROUGH PADE APPROXIMATION
+    S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      H       0.701088       0.000000       0.000000       3
+    2      H      -0.701088       0.000000       0.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              1
+ NUMBER OF ELECTRONS:                                     2.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Jan 11 18:21:49 1996   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   H                   |  
+    |  Atomic Number                   :   1                   |  
+    |  Number of core states           :   0                   |  
+    |  Number of valence states        :   1                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Ceperley-Alder                     |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    1.0000              |  
+    |  Full Potential Total Energy     -.445894                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     1    S     .5000      -.23366                        |  
+    |     2    P     .5000      -.23366                        |  
+    |  Number of Mesh Points :   511                           |  
+    |  Pseudoatom Total Energy    -.445889                     |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   17133  136605      90    1281    5089       1       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 15.11781
+ CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              3455.14726
+ LATTICE VECTOR A1(BOHR):           15.1178     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    15.1178     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0661     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0661     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0661
+ REAL SPACE MESH:                    90           90           90
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 136605
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                0.48 SECONDS
+
+ ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    2.000000 (G-SPACE):    2.000000
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+
+ DEGREES OF FREEDOM FOR SYSTEM:                                 3
+
+ RVSCAL| RESCALING IONIC TEMP FROM      50.00000 TO      50.00000
+ ================================================================
+ ==                     FORCES INITIALIZATION                  ==
+ ================================================================
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+ ================================================================
+ ==                END OF FORCES INITIALIZATION                ==
+ ================================================================
+
+ TIME FOR INITIALIZATION:                            1.07 SECONDS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.702013       0.000966       0.001047
+       2       H          -0.702013      -0.000966      -0.001047
+ ****************************************************************
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.10234921 A.U.
+ (K)                  KINETIC ENERGY =            0.83136071 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.48680398 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.17235462 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -0.86930120 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.57760473 A.U.
+
+       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
+         1  0.00473   110.1      -1.10235      -1.10183      -1.09710   0.289E-05    0.25
+         2  0.01424   232.5      -1.11287      -1.11176      -1.09752   0.182E-04    0.25
+         3  0.02229   352.0      -1.12169      -1.12002      -1.09773   0.596E-04    0.25
+         4  0.02592   412.6      -1.12562      -1.12366      -1.09774   0.138E-03    0.24
+         5  0.02507   393.2      -1.12453      -1.12267      -1.09759   0.252E-03    0.23
+         6  0.02170   311.4      -1.12061      -1.11913      -1.09743   0.390E-03    0.24
+         7  0.01807   208.9      -1.11639      -1.11540      -1.09733   0.531E-03    0.23
+         8  0.01550   123.5      -1.11340      -1.11281      -1.09731   0.656E-03    0.23
+         9  0.01429    71.4      -1.11196      -1.11162      -1.09733   0.755E-03    0.24
+        10  0.01412    48.7      -1.11172      -1.11149      -1.09737   0.826E-03    0.23
+        11  0.01455    43.2      -1.11215      -1.11194      -1.09739   0.876E-03    0.23
+        12  0.01522    44.1      -1.11284      -1.11263      -1.09741   0.911E-03    0.23
+        13  0.01592    45.5      -1.11355      -1.11334      -1.09742   0.942E-03    0.23
+        14  0.01655    45.6      -1.11419      -1.11397      -1.09742   0.975E-03    0.24
+        15  0.01707    44.7      -1.11470      -1.11449      -1.09742   0.101E-02    0.23
+        16  0.01747    44.0      -1.11509      -1.11489      -1.09742   0.106E-02    0.22
+        17  0.01776    44.2      -1.11539      -1.11518      -1.09742   0.112E-02    0.24
+        18  0.01796    45.8      -1.11559      -1.11538      -1.09742   0.119E-02    0.23
+        19  0.01807    48.5      -1.11571      -1.11548      -1.09742   0.128E-02    0.23
+        20  0.01809    52.3      -1.11576      -1.11551      -1.09742   0.137E-02    0.23
+        21  0.01805    56.5      -1.11574      -1.11547      -1.09742   0.148E-02    0.23
+        22  0.01795    60.9      -1.11565      -1.11536      -1.09742   0.160E-02    0.24
+        23  0.01779    65.1      -1.11552      -1.11521      -1.09741   0.173E-02    0.23
+        24  0.01760    68.7      -1.11534      -1.11502      -1.09741   0.187E-02    0.24
+        25  0.01740    71.6      -1.11515      -1.11481      -1.09741   0.202E-02    0.24
+        26  0.01719    73.7      -1.11495      -1.11460      -1.09741   0.218E-02    0.23
+        27  0.01700    74.9      -1.11476      -1.11440      -1.09741   0.235E-02    0.23
+        28  0.01683    75.1      -1.11460      -1.11424      -1.09741   0.252E-02    0.25
+        29  0.01670    74.5      -1.11446      -1.11411      -1.09740   0.270E-02    0.24
+        30  0.01661    73.1      -1.11436      -1.11402      -1.09740   0.289E-02    0.24
+        31  0.01656    71.0      -1.11430      -1.11397      -1.09741   0.307E-02    0.23
+        32  0.01651    68.3      -1.11422      -1.11390      -1.09739   0.326E-02    0.23
+        33  0.01658    65.3      -1.11429      -1.11398      -1.09740   0.346E-02    0.23
+        34  0.01675    61.9      -1.11444      -1.11415      -1.09740   0.365E-02    0.23
+        35  0.01702    58.4      -1.11468      -1.11440      -1.09738   0.384E-02    0.23
+        36  0.01763    55.0      -1.11528      -1.11502      -1.09738   0.403E-02    0.23
+        37  0.01849    51.8      -1.11616      -1.11591      -1.09743   0.421E-02    0.23
+        38  0.01897    48.9      -1.11666      -1.11643      -1.09746   0.439E-02    0.23
+        39  0.01859    46.4      -1.11626      -1.11604      -1.09745   0.457E-02    0.22
+        40  0.01745    44.4      -1.11508      -1.11486      -1.09741   0.474E-02    0.23
+        41  0.01611    43.0      -1.11369      -1.11348      -1.09738   0.490E-02    0.23
+        42  0.01516    42.0      -1.11271      -1.11251      -1.09735   0.506E-02    0.23
+        43  0.01498    41.6      -1.11253      -1.11233      -1.09736   0.521E-02    0.23
+        44  0.01550    41.7      -1.11307      -1.11287      -1.09737   0.536E-02    0.24
+        45  0.01649    42.2      -1.11410      -1.11389      -1.09740   0.550E-02    0.24
+        46  0.01752    43.2      -1.11515      -1.11494      -1.09742   0.563E-02    0.23
+        47  0.01827    44.8      -1.11591      -1.11570      -1.09743   0.576E-02    0.29
+        48  0.01864    46.7      -1.11629      -1.11607      -1.09743   0.588E-02    0.28
+        49  0.01862    49.0      -1.11627      -1.11604      -1.09742   0.600E-02    0.24
+        50  0.01841    51.5      -1.11605      -1.11580      -1.09740   0.611E-02    0.23
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                      AVERAGED QUANTITIES                     *
+ ****************************************************************
+                              MEAN VALUE       +/-  RMS DEVIATION
+                                     <x>     [<x^2>-<x>^2]**(1/2)
+ ELECTRON KINETIC ENERGY        0.017239             0.288826E-02
+ IONIC TEMPERATURE               88.6689              90.3464    
+ DENSITY FUNCTIONAL ENERGY     -1.115075             0.322126E-02
+ CLASSICAL ENERGY              -1.114654             0.296260E-02
+ CONSERVED ENERGY              -1.097415             0.889663E-04
+ NOSE ENERGY ELECTRONS          0.000000              0.00000    
+ NOSE ENERGY IONS               0.000000              0.00000    
+ CONSTRAINTS ENERGY             0.000000              0.00000    
+ RESTRAINTS ENERGY              0.000000              0.00000    
+ ION DISPLACEMENT           0.260644E-02             0.193303E-02
+ CPU TIME                         0.2361
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.740084       0.045947       0.049790
+       2       H          -0.740084      -0.045947      -0.049790
+ ****************************************************************
+
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.39929E-02         NORM =    2.08955E-03
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     1.9999999999
+    IN R-SPACE =                                     1.9999999999
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.11604886 A.U.
+ (K)                  KINETIC ENERGY =            1.06454894 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.50409415 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.14497305 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.04064388 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.63585977 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.00      0.00     13.36     13.36
+ mdpt                 1        0.00      0.00     12.89     12.89
+ mdmain               1        0.02      0.02     12.89     12.89
+ forcedr             51        0.00      0.00     11.98     11.98
+ forces              51        0.00      0.00     11.97     11.97
+ forces_a            51        0.00      0.00      9.41      9.41
+ rscpot              51        0.00      0.00      9.41      9.41
+ vofrho              52        0.00      0.00      8.04      8.04
+ VOFRHOB             52        0.21      0.21      5.04      5.04
+ INVFFTN            157        5.02      5.02      5.02      5.02
+ FWFFTN             105        3.00      3.00      3.00      3.00
+ VOFRHOA             52        0.12      0.12      3.00      3.00
+ vpsi                53        0.26      0.26      2.65      2.65
+ xcener_new          52        0.17      0.17      2.46      2.46
+ mikeu               52        2.29      2.29      2.29      2.29
+ rhoofr              51        0.39      0.39      1.70      1.70
+ initrun              1        0.00      0.00      0.83      0.83
+ rinitwf              1        0.00      0.00      0.83      0.83
+ ATOMWF               1        0.00      0.00      0.83      0.83
+ potfor              51        0.49      0.49      0.49      0.49
+ ATRHO                1        0.35      0.35      0.40      0.40
+ ppener              52        0.29      0.29      0.29      0.29
+ rinit                1        0.00      0.00      0.26      0.26
+ rggen                1        0.01      0.01      0.26      0.26
+ loadpa               1        0.01      0.01      0.26      0.26
+ EICALC              52        0.18      0.18      0.18      0.18
+ NUMPW                1        0.10      0.10      0.10      0.10
+ dist_ksmat           1        0.00      0.00      0.10      0.10
+ RINFORCE             1        0.00      0.00      0.10      0.10
+ loadpa_b             1        0.10      0.10      0.10      0.10
+ loadpa_c             1        0.10      0.10      0.10      0.10
+ FORMFN               1        0.10      0.10      0.10      0.10
+ loadpa_a             1        0.05      0.05      0.05      0.05
+ POSUPA              50        0.01      0.01      0.03      0.03
+ ovlap              152        0.01      0.01      0.02      0.02
+ VELUPA             100        0.02      0.02      0.02      0.02
+ PHFAC               51        0.01      0.01      0.01      0.01
+ RORTOG              50        0.00      0.00      0.01      0.01
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES 13.36 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES 13.37 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-25 17:12:19.667   
diff --git a/test/unittests/cpmd_4.1/md/nve/run.sh b/test/unittests/cpmd_4.1/md/nve/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/md/range/ENERGIES b/test/unittests/cpmd_4.1/md/range/ENERGIES
new file mode 100644
index 0000000000000000000000000000000000000000..66527e259ee4971fda2affb0f5b88d45f9305c62
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/ENERGIES
@@ -0,0 +1,50 @@
+         1  0.00472945  110.096     -1.1023492072     -1.1018262261     -1.0970967730   0.288545E-05     0.24
+         2  0.01424065  232.496     -1.1128688938     -1.1117644858     -1.0975238350   0.182162E-04     0.26
+         3  0.02228702  351.956     -1.1216882365     -1.1200163669     -1.0977293448   0.596327E-04     0.24
+         4  0.02592222  412.578     -1.1256188624     -1.1236590243     -1.0977368045   0.137607E-03     0.24
+         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.23
+         6  0.02170348  311.439     -1.1206087528     -1.1191293469     -1.0974258636   0.389716E-03     0.23
+         7  0.01806912  208.928     -1.1163887071     -1.1153962539     -1.0973271357   0.530786E-03     0.23
+         8  0.01550309  123.508     -1.1133979574     -1.1128112667     -1.0973081718   0.656212E-03     0.22
+         9  0.01428927   71.351     -1.1119610076     -1.1116220739     -1.0973328023   0.755177E-03     0.24
+        10  0.01412005   48.653     -1.1117171754     -1.1114860650     -1.0973660187   0.826435E-03     0.23
+        11  0.01454963   43.205     -1.1121477411     -1.1119425095     -1.0973928823   0.875667E-03     0.23
+        12  0.01522198   44.147     -1.1128400647     -1.1126303571     -1.0974083755   0.911456E-03     0.23
+        13  0.01592316   45.526     -1.1135548344     -1.1133385763     -1.0974154187   0.942258E-03     0.26
+        14  0.01655033   45.568     -1.1141854503     -1.1139689917     -1.0974186637   0.974901E-03     0.31
+        15  0.01706605   44.715     -1.1146975180     -1.1144851121     -1.0974190627   0.101412E-02     0.32
+        16  0.01746680   44.005     -1.1150947618     -1.1148857283     -1.0974189329   0.106282E-02     0.31
+        17  0.01776074   44.244     -1.1153899632     -1.1151797929     -1.0974190575   0.112264E-02     0.24
+        18  0.01795742   45.772     -1.1155935307     -1.1153761050     -1.0974186815   0.119434E-02     0.23
+        19  0.01806576   48.537     -1.1157147808     -1.1154842182     -1.0974184559   0.127815E-02     0.24
+        20  0.01809373   52.255     -1.1157599169     -1.1155116921     -1.0974179583   0.137401E-02     0.23
+        21  0.01805054   56.516     -1.1157360008     -1.1154675379     -1.0974169961   0.148167E-02     0.30
+        22  0.01794636   60.905     -1.1156512292     -1.1153619159     -1.0974155607   0.160074E-02     0.30
+        23  0.01779314   65.074     -1.1155167676     -1.1152076534     -1.0974145094   0.173073E-02     0.31
+        24  0.01760410   68.722     -1.1153426839     -1.1150162383     -1.0974121397   0.187108E-02     0.28
+        25  0.01739640   71.638     -1.1151469827     -1.1148066858     -1.0974102809   0.202107E-02     0.23
+        26  0.01718921   73.709     -1.1149481806     -1.1145980447     -1.0974088338   0.217994E-02     0.24
+        27  0.01699582   74.870     -1.1147573603     -1.1144017101     -1.0974058862   0.234681E-02     0.24
+        28  0.01683495   75.111     -1.1145981234     -1.1142413309     -1.0974063855   0.252070E-02     0.24
+        29  0.01670265   74.489     -1.1144603569     -1.1141065157     -1.0974038654   0.270054E-02     0.24
+        30  0.01661442   73.081     -1.1143644220     -1.1140172732     -1.0974028537   0.288524E-02     0.24
+        31  0.01655815   70.980     -1.1143033888     -1.1139662190     -1.0974080684   0.307358E-02     0.23
+        32  0.01650569   68.325     -1.1142240908     -1.1138995296     -1.0973938363   0.326432E-02     0.23
+        33  0.01657766   65.255     -1.1142857160     -1.1139757411     -1.0973980782   0.345624E-02     0.22
+        34  0.01674936   61.905     -1.1144438592     -1.1141497957     -1.0974004352   0.364807E-02     0.23
+        35  0.01702316   58.440     -1.1146791594     -1.1144015566     -1.0973784004   0.383857E-02     0.22
+        36  0.01763441   55.015     -1.1152782856     -1.1150169543     -1.0973825424   0.402661E-02     0.22
+        37  0.01848514   51.771     -1.1161573098     -1.1159113844     -1.0974262399   0.421112E-02     0.23
+        38  0.01897016   48.857     -1.1166648547     -1.1164327728     -1.0974626172   0.439118E-02     0.23
+        39  0.01858750   46.386     -1.1162605862     -1.1160402423     -1.0974527395   0.456614E-02     0.22
+        40  0.01744917   44.419     -1.1150750202     -1.1148640199     -1.0974148488   0.473558E-02     0.23
+        41  0.01610603   42.978     -1.1136853843     -1.1134812305     -1.0973752036   0.489928E-02     0.23
+        42  0.01516204   42.048     -1.1127114865     -1.1125117498     -1.0973497053   0.505718E-02     0.23
+        43  0.01497724   41.607     -1.1125324644     -1.1123348215     -1.0973575818   0.520925E-02     0.23
+        44  0.01549914   41.655     -1.1130663421     -1.1128684718     -1.0973693342   0.535541E-02     0.23
+        45  0.01649282   42.196     -1.1140950557     -1.1138946136     -1.0974017920   0.549556E-02     0.23
+        46  0.01752242   43.235     -1.1151502868     -1.1149449129     -1.0974224937   0.562968E-02     0.23
+        47  0.01826876   44.768     -1.1159079382     -1.1156952780     -1.0974265218   0.575782E-02     0.24
+        48  0.01863973   46.745     -1.1162911025     -1.1160690555     -1.0974293221   0.588031E-02     0.24
+        49  0.01862430   49.045     -1.1162747263     -1.1160417513     -1.0974174556   0.599772E-02     0.23
+        50  0.01840782   51.542     -1.1160488582     -1.1158040226     -1.0973962069   0.611084E-02     0.23
diff --git a/test/unittests/cpmd_4.1/md/range/GEOMETRY b/test/unittests/cpmd_4.1/md/range/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..99afcdea42b2a843f164962a4b29f8f63c16e0db
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/GEOMETRY
@@ -0,0 +1,2 @@
+      0.740084462274      0.045946600273      0.049790097126             -0.000187193069      0.000212525459      0.000230307582
+     -0.740084462274     -0.045946600273     -0.049790097126              0.000187193069     -0.000212525459     -0.000230307582
diff --git a/test/unittests/cpmd_4.1/md/range/GEOMETRY.xyz b/test/unittests/cpmd_4.1/md/range/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15b6e3715df41db74f68e973a4f400d438925ea8
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      0.391635831546      0.024313893781      0.026347784726             -0.000099058306      0.000112463630      0.000121873524
+  H     -0.391635831546     -0.024313893781     -0.026347784726              0.000099058306     -0.000112463630     -0.000121873524
diff --git a/test/unittests/cpmd_4.1/md/range/LATEST b/test/unittests/cpmd_4.1/md/range/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           1
diff --git a/test/unittests/cpmd_4.1/md/range/RESTART.1 b/test/unittests/cpmd_4.1/md/range/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..2936a0715180dfde3899160f87fd3d7b863c6d64
Binary files /dev/null and b/test/unittests/cpmd_4.1/md/range/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/md/range/TRAJEC.xyz b/test/unittests/cpmd_4.1/md/range/TRAJEC.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a550acbe47e5c4d4cdbabaf65041ca6e70a0fa95
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/TRAJEC.xyz
@@ -0,0 +1,200 @@
+           2
+ STEP:           1
+ H      0.371489      0.000511      0.000554
+ H     -0.371489     -0.000511     -0.000554
+           2
+ STEP:           2
+ H      0.372684      0.001021      0.001106
+ H     -0.372684     -0.001021     -0.001106
+           2
+ STEP:           3
+ H      0.374409      0.001528      0.001656
+ H     -0.374409     -0.001528     -0.001656
+           2
+ STEP:           4
+ H      0.376437      0.002032      0.002202
+ H     -0.376437     -0.002032     -0.002202
+           2
+ STEP:           5
+ H      0.378523      0.002532      0.002744
+ H     -0.378523     -0.002532     -0.002744
+           2
+ STEP:           6
+ H      0.380443      0.003029      0.003283
+ H     -0.380443     -0.003029     -0.003283
+           2
+ STEP:           7
+ H      0.382030      0.003522      0.003817
+ H     -0.382030     -0.003522     -0.003817
+           2
+ STEP:           8
+ H      0.383197      0.004012      0.004347
+ H     -0.383197     -0.004012     -0.004347
+           2
+ STEP:           9
+ H      0.383942      0.004497      0.004873
+ H     -0.383942     -0.004497     -0.004873
+           2
+ STEP:          10
+ H      0.384323      0.004980      0.005396
+ H     -0.384323     -0.004980     -0.005396
+           2
+ STEP:          11
+ H      0.384431      0.005460      0.005916
+ H     -0.384431     -0.005460     -0.005916
+           2
+ STEP:          12
+ H      0.384362      0.005939      0.006435
+ H     -0.384362     -0.005939     -0.006435
+           2
+ STEP:          13
+ H      0.384203      0.006417      0.006954
+ H     -0.384203     -0.006417     -0.006954
+           2
+ STEP:          14
+ H      0.384023      0.006896      0.007473
+ H     -0.384023     -0.006896     -0.007473
+           2
+ STEP:          15
+ H      0.383871      0.007377      0.007994
+ H     -0.383871     -0.007377     -0.007994
+           2
+ STEP:          16
+ H      0.383780      0.007859      0.008516
+ H     -0.383780     -0.007859     -0.008516
+           2
+ STEP:          17
+ H      0.383769      0.008343      0.009040
+ H     -0.383769     -0.008343     -0.009040
+           2
+ STEP:          18
+ H      0.383844      0.008829      0.009567
+ H     -0.383844     -0.008829     -0.009567
+           2
+ STEP:          19
+ H      0.384007      0.009317      0.010096
+ H     -0.384007     -0.009317     -0.010096
+           2
+ STEP:          20
+ H      0.384253      0.009807      0.010627
+ H     -0.384253     -0.009807     -0.010627
+           2
+ STEP:          21
+ H      0.384574      0.010299      0.011161
+ H     -0.384574     -0.010299     -0.011161
+           2
+ STEP:          22
+ H      0.384963      0.010793      0.011696
+ H     -0.384963     -0.010793     -0.011696
+           2
+ STEP:          23
+ H      0.385407      0.011289      0.012233
+ H     -0.385407     -0.011289     -0.012233
+           2
+ STEP:          24
+ H      0.385898      0.011785      0.012771
+ H     -0.385898     -0.011785     -0.012771
+           2
+ STEP:          25
+ H      0.386425      0.012283      0.013310
+ H     -0.386425     -0.012283     -0.013310
+           2
+ STEP:          26
+ H      0.386977      0.012781      0.013850
+ H     -0.386977     -0.012781     -0.013850
+           2
+ STEP:          27
+ H      0.387545      0.013280      0.014390
+ H     -0.387545     -0.013280     -0.014390
+           2
+ STEP:          28
+ H      0.388120      0.013778      0.014931
+ H     -0.388120     -0.013778     -0.014931
+           2
+ STEP:          29
+ H      0.388694      0.014276      0.015471
+ H     -0.388694     -0.014276     -0.015471
+           2
+ STEP:          30
+ H      0.389258      0.014774      0.016010
+ H     -0.389258     -0.014774     -0.016010
+           2
+ STEP:          31
+ H      0.389805      0.015271      0.016549
+ H     -0.389805     -0.015271     -0.016549
+           2
+ STEP:          32
+ H      0.390328      0.015767      0.017086
+ H     -0.390328     -0.015767     -0.017086
+           2
+ STEP:          33
+ H      0.390820      0.016262      0.017622
+ H     -0.390820     -0.016262     -0.017622
+           2
+ STEP:          34
+ H      0.391277      0.016755      0.018157
+ H     -0.391277     -0.016755     -0.018157
+           2
+ STEP:          35
+ H      0.391693      0.017247      0.018689
+ H     -0.391693     -0.017247     -0.018689
+           2
+ STEP:          36
+ H      0.392062      0.017736      0.019220
+ H     -0.392062     -0.017736     -0.019220
+           2
+ STEP:          37
+ H      0.392382      0.018223      0.019747
+ H     -0.392382     -0.018223     -0.019747
+           2
+ STEP:          38
+ H      0.392649      0.018708      0.020273
+ H     -0.392649     -0.018708     -0.020273
+           2
+ STEP:          39
+ H      0.392862      0.019190      0.020795
+ H     -0.392862     -0.019190     -0.020795
+           2
+ STEP:          40
+ H      0.393019      0.019670      0.021315
+ H     -0.393019     -0.019670     -0.021315
+           2
+ STEP:          41
+ H      0.393122      0.020147      0.021832
+ H     -0.393122     -0.020147     -0.021832
+           2
+ STEP:          42
+ H      0.393171      0.020621      0.022346
+ H     -0.393171     -0.020621     -0.022346
+           2
+ STEP:          43
+ H      0.393167      0.021093      0.022857
+ H     -0.393167     -0.021093     -0.022857
+           2
+ STEP:          44
+ H      0.393109      0.021562      0.023366
+ H     -0.393109     -0.021562     -0.023366
+           2
+ STEP:          45
+ H      0.392997      0.022028      0.023871
+ H     -0.392997     -0.022028     -0.023871
+           2
+ STEP:          46
+ H      0.392831      0.022491      0.024373
+ H     -0.392831     -0.022491     -0.024373
+           2
+ STEP:          47
+ H      0.392610      0.022951      0.024871
+ H     -0.392610     -0.022951     -0.024871
+           2
+ STEP:          48
+ H      0.392336      0.023409      0.025367
+ H     -0.392336     -0.023409     -0.025367
+           2
+ STEP:          49
+ H      0.392010      0.023863      0.025859
+ H     -0.392010     -0.023863     -0.025859
+           2
+ STEP:          50
+ H      0.391636      0.024314      0.026348
+ H     -0.391636     -0.024314     -0.026348
diff --git a/test/unittests/cpmd_4.1/md/range/TRAJECTORY b/test/unittests/cpmd_4.1/md/range/TRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..4a0b27c83a61ed24297d986a6125b78fa403fbf7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/TRAJECTORY
@@ -0,0 +1,50 @@
+      1        0.70201340784773        0.00096620207776        0.00104702184853        0.00039772295627        0.00024115257177        0.00026132422738
+      2        0.70427017594465        0.00192922057414        0.00209059381907        0.00068971096691        0.00024011990909        0.00026020518573
+      3        0.70753109558303        0.00288716135048        0.00312866333435        0.00088653459833        0.00023876982089        0.00025874216695
+      4        0.71136245273128        0.00383937914123        0.00416053115468        0.00097170700396        0.00023727594271        0.00025712333073
+      5        0.71530475161473        0.00478536889215        0.00518564998016        0.00094644268934        0.00023563385430        0.00025534388718
+      6        0.71893399424602        0.00572444997561        0.00620328225215        0.00082839676152        0.00023386099777        0.00025342273759
+      7        0.72193192570691        0.00665625687434        0.00721303188086        0.00065043437225        0.00023204071799        0.00025145019840
+      8        0.72413746922406        0.00758077571951        0.00821488383936        0.00045168695311        0.00023026062676        0.00024952121008
+      9        0.72554542133177        0.00849834188842        0.00920920156151        0.00026604758553        0.00022865706989        0.00024778352359
+     10        0.72626584990829        0.00941003227866        0.01019715202805        0.00011553435138        0.00022739762125        0.00024641872984
+     11        0.72646969614282        0.01031752285845        0.01118055140022        0.00000919157561        0.00022656626230        0.00024551783523
+     12        0.72633938251320        0.01122256237707        0.01216129470990       -0.00005391350069        0.00022617397185        0.00024509273727
+     13        0.72603838813733        0.01212691463322        0.01314129329840       -0.00008020751653        0.00022621309441        0.00024513514017
+     14        0.72569772238094        0.01303226713237        0.01412237583128       -0.00007837151973        0.00022661957795        0.00024557563428
+     15        0.72541141597952        0.01393987125682        0.01510589837261       -0.00005721545799        0.00022729120928        0.00024630345710
+     16        0.72523999871705        0.01485059680662        0.01609280348805       -0.00002416178131        0.00022815395964        0.00024723838775
+     17        0.72521812172908        0.01576510293390        0.01708380547460        0.00001507794579        0.00022913474609        0.00024830123034
+     18        0.72536062228341        0.01668367477532        0.01807921333078        0.00005625041435        0.00023014808425        0.00024939935061
+     19        0.72566812504388        0.01760628760793        0.01907900027949        0.00009650087857        0.00023114641406        0.00025048121053
+     20        0.72613262931195        0.01853284608778        0.02008306301505        0.00013403687154        0.00023209856863        0.00025151303647
+     21        0.72674042001620        0.01946307615693        0.02109110457125        0.00016766415629        0.00023295798887        0.00025244437542
+     22        0.72747394256230        0.02039650999872        0.02210261801843        0.00019672664260        0.00023370463452        0.00025325351120
+     23        0.72831423315702        0.02133271323312        0.02311713266083        0.00022098344374        0.00023433759982        0.00025393946265
+     24        0.72924181011222        0.02227121079730        0.02413413371961        0.00024032818130        0.00023483603069        0.00025447963179
+     25        0.73023685860739        0.02321140147860        0.02515296971514        0.00025481624125        0.00023519298119        0.00025486649200
+     26        0.73128034004219        0.02415275464679        0.02617306565557        0.00026467349225        0.00023542168715        0.00025511438699
+     27        0.73235424654535        0.02509477497584        0.02719388481103        0.00027010758805        0.00023551447637        0.00025521500303
+     28        0.73344120074658        0.02603687045779        0.02821478567984        0.00027134564227        0.00023546694185        0.00025516356438
+     29        0.73452501168355        0.02697851051064        0.02923519332609        0.00026869648870        0.00023529533309        0.00025497768132
+     30        0.73559077265617        0.02791923312252        0.03025460713037        0.00026241162068        0.00023499769277        0.00025465523294
+     31        0.73662430464896        0.02885849205281        0.03127243518962        0.00025272074446        0.00023456774370        0.00025418941566
+     32        0.73761253861181        0.02979577507214        0.03228812245563        0.00023992413820        0.00023402010459        0.00025359607392
+     33        0.73854369775457        0.03073065288949        0.03330120378100        0.00022427440798        0.00023335689709        0.00025287750774
+     34        0.73940673387562        0.03166263024882        0.03431114251756        0.00020599682177        0.00023257175449        0.00025202681362
+     35        0.74019167232872        0.03259122692542        0.03531741828998        0.00018541181754        0.00023167860378        0.00025105908813
+     36        0.74089002841595        0.03351605907910        0.03631961522256        0.00016284624701        0.00023068680238        0.00024998447545
+     37        0.74149444230477        0.03443672134444        0.03731729409361        0.00013864647024        0.00022959911555        0.00024880596230
+     38        0.74199920017784        0.03535285200351        0.03831006292093        0.00011333074516        0.00022843904823        0.00024754902429
+     39        0.74240108826605        0.03626423373030        0.03929768628789        0.00008747527307        0.00022723141891        0.00024624056979
+     40        0.74269900236237        0.03717070335480        0.04027998747923        0.00006153996769        0.00022599290438        0.00024489865284
+     41        0.74289340800760        0.03807217696532        0.04125687551058        0.00003585112144        0.00022474355412        0.00024354499486
+     42        0.74298581133387        0.03896865178777        0.04222834743813        0.00001048866569        0.00022348267808        0.00024217888239
+     43        0.74297731733313        0.03986003838995        0.04319430656967       -0.00001474968690        0.00022219565239        0.00024078445181
+     44        0.74286781383868        0.04074621700688        0.04415462305260       -0.00004009642226        0.00022088100968        0.00023936007438
+     45        0.74265654595502        0.04162708646738        0.04510918716471       -0.00006564676576        0.00021952106504        0.00023788664062
+     46        0.74234263971264        0.04250238552716        0.04605771617754       -0.00009134238039        0.00021810231001        0.00023634953748
+     47        0.74192580691191        0.04337190494748        0.04699998346457       -0.00011688598986        0.00021667055455        0.00023479831214
+     48        0.74140755179378        0.04423574996358        0.04793610267467       -0.00014176306461        0.00021525878766        0.00023326873051
+     49        0.74079170239500        0.04509397524877        0.04886613330868       -0.00016538618998        0.00021385628867        0.00023174930644
+     50        0.74008446227396        0.04594660027294        0.04979009712617       -0.00018719306900        0.00021252545941        0.00023030758250
diff --git a/test/unittests/cpmd_4.1/md/range/input.inp b/test/unittests/cpmd_4.1/md/range/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..fe4ecddad9c5b2f9a6fbb209929cb23ef1e501df
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/input.inp
@@ -0,0 +1,42 @@
+&INFO
+isolated hydrogen molecule.
+simple molecular dynamics deltat=4au
+&END
+
+&CPMD
+ MOLECULAR DYNAMICS CP
+
+ TRAJECTORY XYZ RANGE
+  1 1
+
+ TEMPERATURE
+  50.0D0
+
+ MAXSTEP
+  50
+ TIMESTEP
+  4.0
+&END
+
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 0.371   0.000   0.000
+-0.371   0.000   0.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/md/range/output.out b/test/unittests/cpmd_4.1/md/range/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..d9f7f17e29a6c20ac1e9ab1f1af97fca1b4930c8
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/output.out
@@ -0,0 +1,374 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-26 14:28:14.740   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/range
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/range
+ THE PROCESS ID IS:                                         11976
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * simple molecular dynamics deltat=4au                                       *
+ ******************************************************************************
+
+ CAR-PARRINELLO MOLECULAR DYNAMICS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ ITERATIVE ORTHOGONALIZATION
+    MAXIT:                                                     30
+    EPS:                                                 1.00E-06
+ MAXIMUM NUMBER OF STEPS:                                50 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  4.0000
+ TIME STEP FOR IONS:                                       4.0000
+ TRAJECTORIES ARE SAVED ON FILE
+ TRAJEC.xyz IS SAVED ON FILE
+ ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
+ ION DYNAMICS:      THE TEMPERATURE IS NOT CONTROLLED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                                            NONE
+    LDA XC THROUGH PADE APPROXIMATION
+    S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      H       0.701088       0.000000       0.000000       3
+    2      H      -0.701088       0.000000       0.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              1
+ NUMBER OF ELECTRONS:                                     2.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Jan 11 18:21:49 1996   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   H                   |  
+    |  Atomic Number                   :   1                   |  
+    |  Number of core states           :   0                   |  
+    |  Number of valence states        :   1                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Ceperley-Alder                     |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    1.0000              |  
+    |  Full Potential Total Energy     -.445894                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     1    S     .5000      -.23366                        |  
+    |     2    P     .5000      -.23366                        |  
+    |  Number of Mesh Points :   511                           |  
+    |  Pseudoatom Total Energy    -.445889                     |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   17133  136605      90    1281    5089       1       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 15.11781
+ CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              3455.14726
+ LATTICE VECTOR A1(BOHR):           15.1178     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    15.1178     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0661     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0661     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0661
+ REAL SPACE MESH:                    90           90           90
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 136605
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                0.48 SECONDS
+
+ ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    2.000000 (G-SPACE):    2.000000
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+
+ DEGREES OF FREEDOM FOR SYSTEM:                                 3
+
+ RVSCAL| RESCALING IONIC TEMP FROM      50.00000 TO      50.00000
+ ================================================================
+ ==                     FORCES INITIALIZATION                  ==
+ ================================================================
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.701088       0.000000       0.000000
+       2       H          -0.701088       0.000000       0.000000
+ ****************************************************************
+
+ ================================================================
+ ==                END OF FORCES INITIALIZATION                ==
+ ================================================================
+
+ TIME FOR INITIALIZATION:                            1.06 SECONDS
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.702013       0.000966       0.001047
+       2       H          -0.702013      -0.000966      -0.001047
+ ****************************************************************
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.10234921 A.U.
+ (K)                  KINETIC ENERGY =            0.83136071 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.48680398 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.17235462 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -0.86930120 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.57760473 A.U.
+
+       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
+         1  0.00473   110.1      -1.10235      -1.10183      -1.09710   0.289E-05    0.24
+         2  0.01424   232.5      -1.11287      -1.11176      -1.09752   0.182E-04    0.26
+         3  0.02229   352.0      -1.12169      -1.12002      -1.09773   0.596E-04    0.24
+         4  0.02592   412.6      -1.12562      -1.12366      -1.09774   0.138E-03    0.24
+         5  0.02507   393.2      -1.12453      -1.12267      -1.09759   0.252E-03    0.23
+         6  0.02170   311.4      -1.12061      -1.11913      -1.09743   0.390E-03    0.23
+         7  0.01807   208.9      -1.11639      -1.11540      -1.09733   0.531E-03    0.23
+         8  0.01550   123.5      -1.11340      -1.11281      -1.09731   0.656E-03    0.22
+         9  0.01429    71.4      -1.11196      -1.11162      -1.09733   0.755E-03    0.24
+        10  0.01412    48.7      -1.11172      -1.11149      -1.09737   0.826E-03    0.23
+        11  0.01455    43.2      -1.11215      -1.11194      -1.09739   0.876E-03    0.23
+        12  0.01522    44.1      -1.11284      -1.11263      -1.09741   0.911E-03    0.23
+        13  0.01592    45.5      -1.11355      -1.11334      -1.09742   0.942E-03    0.26
+        14  0.01655    45.6      -1.11419      -1.11397      -1.09742   0.975E-03    0.31
+        15  0.01707    44.7      -1.11470      -1.11449      -1.09742   0.101E-02    0.32
+        16  0.01747    44.0      -1.11509      -1.11489      -1.09742   0.106E-02    0.31
+        17  0.01776    44.2      -1.11539      -1.11518      -1.09742   0.112E-02    0.24
+        18  0.01796    45.8      -1.11559      -1.11538      -1.09742   0.119E-02    0.23
+        19  0.01807    48.5      -1.11571      -1.11548      -1.09742   0.128E-02    0.24
+        20  0.01809    52.3      -1.11576      -1.11551      -1.09742   0.137E-02    0.23
+        21  0.01805    56.5      -1.11574      -1.11547      -1.09742   0.148E-02    0.30
+        22  0.01795    60.9      -1.11565      -1.11536      -1.09742   0.160E-02    0.30
+        23  0.01779    65.1      -1.11552      -1.11521      -1.09741   0.173E-02    0.31
+        24  0.01760    68.7      -1.11534      -1.11502      -1.09741   0.187E-02    0.28
+        25  0.01740    71.6      -1.11515      -1.11481      -1.09741   0.202E-02    0.23
+        26  0.01719    73.7      -1.11495      -1.11460      -1.09741   0.218E-02    0.24
+        27  0.01700    74.9      -1.11476      -1.11440      -1.09741   0.235E-02    0.24
+        28  0.01683    75.1      -1.11460      -1.11424      -1.09741   0.252E-02    0.24
+        29  0.01670    74.5      -1.11446      -1.11411      -1.09740   0.270E-02    0.24
+        30  0.01661    73.1      -1.11436      -1.11402      -1.09740   0.289E-02    0.24
+        31  0.01656    71.0      -1.11430      -1.11397      -1.09741   0.307E-02    0.23
+        32  0.01651    68.3      -1.11422      -1.11390      -1.09739   0.326E-02    0.23
+        33  0.01658    65.3      -1.11429      -1.11398      -1.09740   0.346E-02    0.22
+        34  0.01675    61.9      -1.11444      -1.11415      -1.09740   0.365E-02    0.23
+        35  0.01702    58.4      -1.11468      -1.11440      -1.09738   0.384E-02    0.22
+        36  0.01763    55.0      -1.11528      -1.11502      -1.09738   0.403E-02    0.22
+        37  0.01849    51.8      -1.11616      -1.11591      -1.09743   0.421E-02    0.23
+        38  0.01897    48.9      -1.11666      -1.11643      -1.09746   0.439E-02    0.23
+        39  0.01859    46.4      -1.11626      -1.11604      -1.09745   0.457E-02    0.22
+        40  0.01745    44.4      -1.11508      -1.11486      -1.09741   0.474E-02    0.23
+        41  0.01611    43.0      -1.11369      -1.11348      -1.09738   0.490E-02    0.23
+        42  0.01516    42.0      -1.11271      -1.11251      -1.09735   0.506E-02    0.23
+        43  0.01498    41.6      -1.11253      -1.11233      -1.09736   0.521E-02    0.23
+        44  0.01550    41.7      -1.11307      -1.11287      -1.09737   0.536E-02    0.23
+        45  0.01649    42.2      -1.11410      -1.11389      -1.09740   0.550E-02    0.23
+        46  0.01752    43.2      -1.11515      -1.11494      -1.09742   0.563E-02    0.23
+        47  0.01827    44.8      -1.11591      -1.11570      -1.09743   0.576E-02    0.24
+        48  0.01864    46.7      -1.11629      -1.11607      -1.09743   0.588E-02    0.24
+        49  0.01862    49.0      -1.11627      -1.11604      -1.09742   0.600E-02    0.23
+        50  0.01841    51.5      -1.11605      -1.11580      -1.09740   0.611E-02    0.23
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                      AVERAGED QUANTITIES                     *
+ ****************************************************************
+                              MEAN VALUE       +/-  RMS DEVIATION
+                                     <x>     [<x^2>-<x>^2]**(1/2)
+ ELECTRON KINETIC ENERGY        0.017239             0.288826E-02
+ IONIC TEMPERATURE               88.6689              90.3464    
+ DENSITY FUNCTIONAL ENERGY     -1.115075             0.322126E-02
+ CLASSICAL ENERGY              -1.114654             0.296260E-02
+ CONSERVED ENERGY              -1.097415             0.889663E-04
+ NOSE ENERGY ELECTRONS          0.000000              0.00000    
+ NOSE ENERGY IONS               0.000000              0.00000    
+ CONSTRAINTS ENERGY             0.000000              0.00000    
+ RESTRAINTS ENERGY              0.000000              0.00000    
+ ION DISPLACEMENT           0.260644E-02             0.193303E-02
+ CPU TIME                         0.2417
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.740084       0.045947       0.049790
+       2       H          -0.740084      -0.045947      -0.049790
+ ****************************************************************
+
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.39929E-02         NORM =    2.08955E-03
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     1.9999999999
+    IN R-SPACE =                                     1.9999999999
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.11604886 A.U.
+ (K)                  KINETIC ENERGY =            1.06454894 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.50409415 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.14497305 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.04064388 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.63585977 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.00      0.00     13.62     13.62
+ mdpt                 1        0.00      0.00     13.15     13.15
+ mdmain               1        0.02      0.02     13.15     13.15
+ forcedr             51        0.00      0.00     12.24     12.24
+ forces              51        0.00      0.00     12.24     12.24
+ forces_a            51        0.00      0.00      9.59      9.59
+ rscpot              51        0.00      0.00      9.59      9.59
+ vofrho              52        0.00      0.00      8.17      8.17
+ INVFFTN            157        5.11      5.11      5.11      5.11
+ VOFRHOB             52        0.21      0.21      5.10      5.10
+ FWFFTN             105        3.12      3.12      3.12      3.12
+ VOFRHOA             52        0.12      0.12      3.07      3.07
+ vpsi                53        0.28      0.28      2.75      2.75
+ xcener_new          52        0.19      0.19      2.50      2.50
+ mikeu               52        2.31      2.31      2.31      2.31
+ rhoofr              51        0.39      0.39      1.73      1.73
+ initrun              1        0.00      0.00      0.82      0.82
+ rinitwf              1        0.00      0.00      0.82      0.82
+ ATOMWF               1        0.00      0.00      0.82      0.82
+ potfor              51        0.48      0.48      0.48      0.48
+ ATRHO                1        0.35      0.35      0.40      0.40
+ ppener              52        0.30      0.30      0.30      0.30
+ rinit                1        0.00      0.00      0.26      0.26
+ rggen                1        0.01      0.01      0.26      0.26
+ loadpa               1        0.01      0.01      0.25      0.25
+ EICALC              52        0.18      0.18      0.18      0.18
+ dist_ksmat           1        0.00      0.00      0.11      0.11
+ RINFORCE             1        0.00      0.00      0.10      0.10
+ NUMPW                1        0.10      0.10      0.10      0.10
+ loadpa_b             1        0.10      0.10      0.10      0.10
+ FORMFN               1        0.10      0.10      0.10      0.10
+ loadpa_c             1        0.10      0.10      0.10      0.10
+ loadpa_a             1        0.04      0.04      0.04      0.04
+ POSUPA              50        0.01      0.01      0.03      0.03
+ ROTATE             152        0.02      0.02      0.02      0.02
+ ovlap              152        0.01      0.01      0.02      0.02
+ RORTOG              50        0.00      0.00      0.02      0.02
+ PHFAC               51        0.01      0.01      0.01      0.01
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES 13.63 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES 13.63 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-26 14:28:28.366   
diff --git a/test/unittests/cpmd_4.1/md/range/run.sh b/test/unittests/cpmd_4.1/md/range/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/range/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/md/xyz/input.inp b/test/unittests/cpmd_4.1/md/xyz/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..6fc12e118ffb5d28c1e98e28c0b7eac69d1788e7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/xyz/input.inp
@@ -0,0 +1,41 @@
+&INFO
+isolated hydrogen molecule.
+simple molecular dynamics deltat=4au
+&END
+
+&CPMD
+ MOLECULAR DYNAMICS CP
+
+ TRAJECTORY XYZ
+
+ TEMPERATURE
+  50.0D0
+
+ MAXSTEP
+  50
+ TIMESTEP
+  4.0
+&END
+
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 0.371   0.000   0.000
+-0.371   0.000   0.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/md/xyz/run.sh b/test/unittests/cpmd_4.1/md/xyz/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/xyz/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/run_tests.py b/test/unittests/cpmd_4.1/run_tests.py
index da888cf26ee23c761e83f95b05c859752a34818b..15bc9ee91799f44d4fe3b49b031cc849ed15ab6c 100644
--- a/test/unittests/cpmd_4.1/run_tests.py
+++ b/test/unittests/cpmd_4.1/run_tests.py
@@ -377,6 +377,198 @@ class TestGeoOpt(unittest.TestCase):
         self.assertTrue(np.array_equal(result, expected_result))
 
 
+#===============================================================================
+class TestMD(unittest.TestCase):
+
+    @classmethod
+    def setUpClass(cls):
+        cls.results = get_results("md/nve", "section_run")
+        cls.temp = convert_unit(
+            np.array([
+                300.000000000,
+                275.075405378,
+                235.091633019,
+                202.752506973,
+                192.266488819,
+                201.629598676,
+                218.299664775,
+                230.324748557,
+                232.691881533,
+                226.146979313,
+                213.165337396,
+            ]),
+            "K"
+        )
+        cls.cons = convert_unit(
+            np.array([
+                -34.323271136,
+                -34.323245645,
+                -34.323206964,
+                -34.323183380,
+                -34.323187747,
+                -34.323208962,
+                -34.323227533,
+                -34.323233583,
+                -34.323230715,
+                -34.323227013,
+                -34.323224123,
+            ]),
+            "hartree"
+        )
+        cls.pot = convert_unit(
+            np.array([
+                -34.330396471,
+                -34.329778993,
+                -34.328790653,
+                -34.327998978,
+                -34.327754290,
+                -34.327997890,
+                -34.328412394,
+                -34.328704052,
+                -34.328757407,
+                -34.328598255,
+                -34.328287038,
+            ]),
+            "hartree"
+        )
+        cls.kin = convert_unit(
+            np.array([
+                0.007125335,
+                0.006533348,
+                0.005583688,
+                0.004815598,
+                0.004566544,
+                0.004788928,
+                0.005184860,
+                0.005470470,
+                0.005526692,
+                0.005371243,
+                0.005062914,
+            ]),
+            "hartree"
+        )
+
+    def test_number_of_atoms(self):
+        result = self.results["number_of_atoms"]
+        expected_result = np.array(50*[2])
+        self.assertTrue(np.array_equal(result, expected_result))
+
+    def test_ensemble_type(self):
+        result = self.results["ensemble_type"]
+        self.assertEqual(result, "NVE")
+
+    def test_sampling_method(self):
+        result = self.results["sampling_method"]
+        self.assertEqual(result, "molecular_dynamics")
+
+    def test_number_of_frames_in_sequence(self):
+        result = self.results["number_of_frames_in_sequence"]
+        self.assertEqual(result, 50)
+
+    def test_atom_positions(self):
+        result = self.results["atom_positions"]
+        expected_start = convert_unit(
+            np.array([
+                [0.371489, 0.000511, 0.000554],
+                [-0.371489, -0.000511, -0.000554],
+            ]),
+            "angstrom"
+        )
+        expected_end = convert_unit(
+            np.array([
+                [0.391636, 0.024314, 0.026348],
+                [-0.391636, -0.024314, -0.026348],
+            ]),
+            "angstrom"
+        )
+        self.assertTrue(np.array_equal(result[0, :], expected_start))
+        self.assertTrue(np.array_equal(result[-1, :], expected_end))
+
+    # def test_atom_velocities(self):
+        # result = self.results["atom_velocities"]
+        # expected_start = convert_unit(
+            # np.array([
+                # [0.0000299284, 0.0000082360, -0.0000216368],
+                # [-0.0001665963, 0.0001143863, -0.0000622640],
+                # [-0.0005732926, -0.0003112611, -0.0007149779],
+                # [0.0013083605, -0.0009262219, 0.0006258560],
+                # [0.0012002313, -0.0003701042, 0.0002810523],
+                # [0.0002340810, -0.0003388418, 0.0011398583],
+            # ]),
+            # "bohr*(planckConstant/hartree)^-1"
+        # )
+        # expected_end = convert_unit(
+            # np.array([
+                # [0.0001600263, -0.0000383308, 0.0000153662],
+                # [-0.0001269381, -0.0000005151, -0.0000726214],
+                # [0.0000177093, -0.0003257814, -0.0000257852],
+                # [-0.0015067045, -0.0001700489, -0.0003651605],
+                # [0.0000307926, 0.0006886719, 0.0008431321],
+                # [0.0007424681, 0.0003614127, 0.0005749089],
+            # ]),
+            # "bohr*(planckConstant/hartree)^-1"
+        # )
+
+        # self.assertTrue(np.array_equal(result[0,:], expected_start))
+        # self.assertTrue(np.array_equal(result[-1,:], expected_end))
+
+    # def test_frame_sequence_potential_energy(self):
+        # result = self.results["frame_sequence_potential_energy"]
+        # self.assertTrue(np.array_equal(result, self.pot))
+
+    # def test_frame_sequence_kinetic_energy(self):
+        # result = self.results["frame_sequence_kinetic_energy"]
+        # self.assertTrue(np.array_equal(result, self.kin))
+
+    # def test_frame_sequence_conserved_quantity(self):
+        # result = self.results["frame_sequence_conserved_quantity"]
+        # self.assertTrue(np.array_equal(result, self.cons))
+
+    # def test_frame_sequence_temperature(self):
+        # result = self.results["frame_sequence_temperature"]
+        # self.assertTrue(np.array_equal(result, self.temp))
+
+    # def test_frame_sequence_time(self):
+        # result = self.results["frame_sequence_time"]
+        # expected_result = convert_unit(
+            # np.array([
+                # 0.000000,
+                # 0.500000,
+                # 1.000000,
+                # 1.500000,
+                # 2.000000,
+                # 2.500000,
+                # 3.000000,
+                # 3.500000,
+                # 4.000000,
+                # 4.500000,
+                # 5.000000,
+            # ]),
+            # "fs"
+        # )
+        # self.assertTrue(np.array_equal(result, expected_result))
+
+    # def test_frame_sequence_potential_energy_stats(self):
+        # result = self.results["frame_sequence_potential_energy_stats"]
+        # expected_result = np.array([self.pot.mean(), self.pot.std()])
+        # self.assertTrue(np.array_equal(result, expected_result))
+
+    # def test_frame_sequence_kinetic_energy_stats(self):
+        # result = self.results["frame_sequence_kinetic_energy_stats"]
+        # expected_result = np.array([self.kin.mean(), self.kin.std()])
+        # self.assertTrue(np.array_equal(result, expected_result))
+
+    # def test_frame_sequence_conserved_quantity_stats(self):
+        # result = self.results["frame_sequence_conserved_quantity_stats"]
+        # expected_result = np.array([self.cons.mean(), self.cons.std()])
+        # self.assertTrue(np.array_equal(result, expected_result))
+
+    # def test_frame_sequence_temperature_stats(self):
+        # result = self.results["frame_sequence_temperature_stats"]
+        # expected_result = np.array([self.temp.mean(), self.temp.std()])
+        # self.assertTrue(np.array_equal(result, expected_result))
+
+
 # #===============================================================================
 # class TestErrors(unittest.TestCase):
     # """Test misc. error stuations which may occur during the parsing.
@@ -606,9 +798,6 @@ class TestGeoOpt(unittest.TestCase):
         # self.assertEqual(result, "120")
 
 
-
-
-
 # # ===============================================================================
 # class TestGeoOptTrajFormats(unittest.TestCase):
 
@@ -744,206 +933,6 @@ class TestGeoOpt(unittest.TestCase):
             # i_conf += 1
 
 
-# #===============================================================================
-# class TestMD(unittest.TestCase):
-
-    # @classmethod
-    # def setUpClass(cls):
-        # cls.results = get_results("md/nve", "section_run")
-        # cls.temp = convert_unit(
-            # np.array([
-                # 300.000000000,
-                # 275.075405378,
-                # 235.091633019,
-                # 202.752506973,
-                # 192.266488819,
-                # 201.629598676,
-                # 218.299664775,
-                # 230.324748557,
-                # 232.691881533,
-                # 226.146979313,
-                # 213.165337396,
-            # ]),
-            # "K"
-        # )
-        # cls.cons = convert_unit(
-            # np.array([
-                # -34.323271136,
-                # -34.323245645,
-                # -34.323206964,
-                # -34.323183380,
-                # -34.323187747,
-                # -34.323208962,
-                # -34.323227533,
-                # -34.323233583,
-                # -34.323230715,
-                # -34.323227013,
-                # -34.323224123,
-            # ]),
-            # "hartree"
-        # )
-        # cls.pot = convert_unit(
-            # np.array([
-                # -34.330396471,
-                # -34.329778993,
-                # -34.328790653,
-                # -34.327998978,
-                # -34.327754290,
-                # -34.327997890,
-                # -34.328412394,
-                # -34.328704052,
-                # -34.328757407,
-                # -34.328598255,
-                # -34.328287038,
-            # ]),
-            # "hartree"
-        # )
-        # cls.kin = convert_unit(
-            # np.array([
-                # 0.007125335,
-                # 0.006533348,
-                # 0.005583688,
-                # 0.004815598,
-                # 0.004566544,
-                # 0.004788928,
-                # 0.005184860,
-                # 0.005470470,
-                # 0.005526692,
-                # 0.005371243,
-                # 0.005062914,
-            # ]),
-            # "hartree"
-        # )
-
-    # def test_number_of_atoms(self):
-        # result = self.results["number_of_atoms"]
-        # expected_result = np.array(11*[6])
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_ensemble_type(self):
-        # result = self.results["ensemble_type"]
-        # self.assertEqual(result, "NVE")
-
-    # def test_sampling_method(self):
-        # result = self.results["sampling_method"]
-        # self.assertEqual(result, "molecular_dynamics")
-
-    # def test_number_of_frames_in_sequence(self):
-        # result = self.results["number_of_frames_in_sequence"]
-        # self.assertEqual(result, 11)
-
-    # def test_atom_positions(self):
-        # result = self.results["atom_positions"]
-        # expected_start = convert_unit(
-            # np.array([
-                # [2.2803980000, 9.1465390000, 5.0886960000],
-                # [1.2517030000, 2.4062610000, 7.7699080000],
-                # [1.7620190000, 9.8204290000, 5.5284540000],
-                # [3.0959870000, 9.1070880000, 5.5881860000],
-                # [0.5541290000, 2.9826340000, 8.0820240000],
-                # [1.7712570000, 2.9547790000, 7.1821810000],
-            # ]),
-            # "angstrom"
-        # )
-        # expected_end = convert_unit(
-            # np.array([
-                # [2.2916014875, 9.1431763260, 5.0868100688],
-                # [1.2366834078, 2.4077552776, 7.7630044423],
-                # [1.6909790671, 9.8235337924, 5.5042564094],
-                # [3.1130341664, 9.0372111810, 5.6100739746],
-                # [0.5652070478, 3.0441761067, 8.1734257299],
-                # [1.8669280879, 2.9877213524, 7.2364955946],
-            # ]),
-            # "angstrom"
-        # )
-        # self.assertTrue(np.array_equal(result[0,:], expected_start))
-        # self.assertTrue(np.array_equal(result[-1,:], expected_end))
-
-    # def test_atom_velocities(self):
-        # result = self.results["atom_velocities"]
-        # expected_start = convert_unit(
-            # np.array([
-                # [0.0000299284, 0.0000082360, -0.0000216368],
-                # [-0.0001665963, 0.0001143863, -0.0000622640],
-                # [-0.0005732926, -0.0003112611, -0.0007149779],
-                # [0.0013083605, -0.0009262219, 0.0006258560],
-                # [0.0012002313, -0.0003701042, 0.0002810523],
-                # [0.0002340810, -0.0003388418, 0.0011398583],
-            # ]),
-            # "bohr*(planckConstant/hartree)^-1"
-        # )
-        # expected_end = convert_unit(
-            # np.array([
-                # [0.0001600263, -0.0000383308, 0.0000153662],
-                # [-0.0001269381, -0.0000005151, -0.0000726214],
-                # [0.0000177093, -0.0003257814, -0.0000257852],
-                # [-0.0015067045, -0.0001700489, -0.0003651605],
-                # [0.0000307926, 0.0006886719, 0.0008431321],
-                # [0.0007424681, 0.0003614127, 0.0005749089],
-            # ]),
-            # "bohr*(planckConstant/hartree)^-1"
-        # )
-
-        # self.assertTrue(np.array_equal(result[0,:], expected_start))
-        # self.assertTrue(np.array_equal(result[-1,:], expected_end))
-
-    # def test_frame_sequence_potential_energy(self):
-        # result = self.results["frame_sequence_potential_energy"]
-        # self.assertTrue(np.array_equal(result, self.pot))
-
-    # def test_frame_sequence_kinetic_energy(self):
-        # result = self.results["frame_sequence_kinetic_energy"]
-        # self.assertTrue(np.array_equal(result, self.kin))
-
-    # def test_frame_sequence_conserved_quantity(self):
-        # result = self.results["frame_sequence_conserved_quantity"]
-        # self.assertTrue(np.array_equal(result, self.cons))
-
-    # def test_frame_sequence_temperature(self):
-        # result = self.results["frame_sequence_temperature"]
-        # self.assertTrue(np.array_equal(result, self.temp))
-
-    # def test_frame_sequence_time(self):
-        # result = self.results["frame_sequence_time"]
-        # expected_result = convert_unit(
-            # np.array([
-                # 0.000000,
-                # 0.500000,
-                # 1.000000,
-                # 1.500000,
-                # 2.000000,
-                # 2.500000,
-                # 3.000000,
-                # 3.500000,
-                # 4.000000,
-                # 4.500000,
-                # 5.000000,
-            # ]),
-            # "fs"
-        # )
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_frame_sequence_potential_energy_stats(self):
-        # result = self.results["frame_sequence_potential_energy_stats"]
-        # expected_result = np.array([self.pot.mean(), self.pot.std()])
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_frame_sequence_kinetic_energy_stats(self):
-        # result = self.results["frame_sequence_kinetic_energy_stats"]
-        # expected_result = np.array([self.kin.mean(), self.kin.std()])
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_frame_sequence_conserved_quantity_stats(self):
-        # result = self.results["frame_sequence_conserved_quantity_stats"]
-        # expected_result = np.array([self.cons.mean(), self.cons.std()])
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_frame_sequence_temperature_stats(self):
-        # result = self.results["frame_sequence_temperature_stats"]
-        # expected_result = np.array([self.temp.mean(), self.temp.std()])
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-
 # #===============================================================================
 # class TestMDEnsembles(unittest.TestCase):
 
@@ -1045,8 +1034,9 @@ class TestGeoOpt(unittest.TestCase):
 #===============================================================================
 if __name__ == '__main__':
     suites = []
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSinglePoint))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
+    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSinglePoint))
+    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
+    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
     alltests = unittest.TestSuite(suites)
     unittest.TextTestRunner(verbosity=0).run(alltests)