diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
index 9805eab50a6b6a7db3f18953577f66b7bd78a519..7f22bf9344da4655480a2c4cd542ae94926b4104 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
@@ -15,10 +15,14 @@ class CPMDInputParser(BasicParser):
         """
         super(CPMDInputParser, self).__init__(file_path, parser_context)
         self.input_tree = None
+        self.cache_service.add("trajectory_range", False)
+        self.cache_service.add("trajectory_sample", False)
+        self.cache_service.add("print_freq", 1)
 
     def parse(self):
         self.setup_input_tree(self.parser_context.version_id)
         self.collect_input()
+        self.analyze_input()
         self.fill_metadata()
 
     def collect_input(self):
@@ -109,6 +113,27 @@ class CPMDInputParser(BasicParser):
                 if keyword_object is None:
                     parameters.append(line)
 
+    def analyze_input(self):
+        # Get the trajectory print settings
+        root = self.input_tree
+        cpmd = root.get_section("CPMD")
+        trajectory = cpmd.get_keyword("TRAJECTORY")
+        if trajectory:
+            options = trajectory.options
+            if options:
+                if "RANGE" in options:
+                    self.cache_service["trajectory_range"] = True
+                if "SAMPLE" in options:
+                    self.cache_service["trajectory_sample"] = True
+                    parameters = trajectory.parameters
+                    try:
+                        lines = parameters.split("\n")
+                        print_freq = int(lines[-1])
+                    except (IndexError, ValueError):
+                        self.cache_service["print_freq"] = None
+                    else:
+                        self.cache_service["print_freq"] = print_freq
+
     def fill_metadata(self):
         """Goes through the input data and pushes everything to the
         backend.
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
index b11d1d5c4bebb647f3b10447d8f875781e8f7872..2cdc631e4327c77b7f768418afe1fdb9977f0d55 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
@@ -110,6 +110,11 @@ class CPMDMDParser(MainHierarchicalParser):
         """Parses all the md step information.
         """
         # Decide from which file trajectory is read
+        n_atoms = self.cache_service["number_of_atoms"]
+        trajectory_range = self.cache_service["trajectory_range"]
+        trajectory_sample = self.cache_service["trajectory_sample"]
+        print_freq = self.cache_service["print_freq"]
+        read_trajectory = True
         traj_file = None
         traj_step = 1
         trajec_file_iterator = None
@@ -125,11 +130,15 @@ class CPMDMDParser(MainHierarchicalParser):
             except ValueError:
                 pass
 
-        # Initialize the TRAJECTORY file iterator
+        # If RANGE is not specified, initialize the TRAJECTORY and FTRAJECTORY
+        # iterators if files available
+        ftrajectory_file_iterator = None
         trajectory_file_iterator = None
-        if self.trajectory_filepath is not None:
-            n_atoms = self.cache_service["number_of_atoms"]
-            trajectory_file_iterator = nomadcore.csvparsing.iread(self.trajectory_filepath, columns=range(7), n_conf=n_atoms)
+        if not trajectory_range:
+            if self.ftrajectory_filepath is not None:
+                ftrajectory_file_iterator = nomadcore.csvparsing.iread(self.ftrajectory_filepath, columns=range(10), n_conf=n_atoms)
+            if self.trajectory_filepath is not None:
+                trajectory_file_iterator = nomadcore.csvparsing.iread(self.trajectory_filepath, columns=range(7), n_conf=n_atoms)
 
         # Initialize the ENERGIES file iterator
         energies_iterator = nomadcore.csvparsing.iread(self.energies_filepath, columns=range(8))
@@ -157,29 +166,49 @@ class CPMDMDParser(MainHierarchicalParser):
             self.cache_service.addArrayValues("simulation_cell", unit="bohr")
             self.cache_service.addValue("number_of_atoms")
 
-            # TRAJEC file
-            if trajec_file_iterator is not None:
-                if i_frame % traj_step == 0:
-                    try:
-                        pos = next(trajec_file_iterator)
-                    except StopIteration:
-                        LOGGER.error("Could not get the next geometries from a TRAJEC file.")
-                    else:
-                        self.backend.addArrayValues("atom_positions", pos, unit="angstrom")
-
-            # TRAJECTORY file
-            if trajectory_file_iterator is not None:
-                try:
-                    values = next(trajectory_file_iterator)
-                except StopIteration:
-                    LOGGER.error("Could not get the next configuration from a TRAJECTORY file.")
-                else:
-                    velocities = values[:, 4:]
-                    self.backend.addArrayValues("atom_velocities", velocities, unit="bohr/(hbar/hartree)")
+            if print_freq is not None:
+                if i_frame % print_freq == 0:
+
+                    # TRAJEC file
+                    if trajec_file_iterator is not None:
+                        try:
+                            pos = next(trajec_file_iterator)
+                        except StopIteration:
+                            LOGGER.error("Could not get the next geometries from a TRAJEC file.")
+                        else:
+                            self.backend.addArrayValues("atom_positions", pos, unit="angstrom")
+
+                    # FTRAJECTORY file
+                    if ftrajectory_file_iterator is not None:
+                        try:
+                            values = next(ftrajectory_file_iterator)
+                        except StopIteration:
+                            LOGGER.error("Could not get the next configuration from a FTRAJECTORY file.")
+                        else:
+                            velocities = values[:, 4:7]
+                            self.backend.addArrayValues("atom_velocities", velocities, unit="bohr/(hbar/hartree)")
 
-                    if trajec_file_iterator is None:
-                        pos = values[:, 1:4]
-                        self.backend.addArrayValues("atom_positions", pos, unit="bohr")
+                            forces = values[:, 7:10]
+                            self.backend.addArrayValues("atom_forces", forces, unit="forceAu")
+
+                            if trajec_file_iterator is None:
+                                pos = values[:, 1:4]
+                                self.backend.addArrayValues("atom_positions", pos, unit="bohr")
+
+                    # TRAJECTORY file
+                    if ftrajectory_file_iterator is None:
+                        if trajectory_file_iterator is not None:
+                            try:
+                                values = next(trajectory_file_iterator)
+                            except StopIteration:
+                                LOGGER.error("Could not get the next configuration from a TRAJECTORY file.")
+                            else:
+                                velocities = values[:, 4:]
+                                self.backend.addArrayValues("atom_velocities", velocities, unit="bohr/(hbar/hartree)")
+
+                                if trajec_file_iterator is None:
+                                    pos = values[:, 1:4]
+                                    self.backend.addArrayValues("atom_positions", pos, unit="bohr")
 
             # Energies file
             if energies_iterator is not None:
@@ -204,6 +233,9 @@ class CPMDMDParser(MainHierarchicalParser):
                     self.backend.addRealValue("energy_total", potential_energy, unit="hartree")
                     self.backend.addValue("time_calculation", tcpu)
 
+            # Add reference to system
+            self.backend.addValue("single_configuration_calculation_to_system_ref", sys_id)
+
             # Close sections
             self.backend.closeSection("section_single_configuration_calculation", scc_id)
             self.backend.closeSection("section_system", sys_id)
diff --git a/test/unittests/cpmd_4.1/geo_opt/xyz/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/xyz/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..873904884da422dad33e22a6ff59bf43b3309714
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/xyz/GEOMETRY
@@ -0,0 +1,2 @@
+      8.285412756178      7.558904499132      7.558904499132              0.000099666027      0.000000000000      0.000000000000
+      6.832396242085      7.558904499132      7.558904499132             -0.000099666027      0.000000000000      0.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/xyz/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/xyz/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d877d082af4882f3cec6a375f74d39a6717fa2a
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/xyz/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      4.384451613130      4.000000000000      4.000000000000              0.000052740990      0.000000000000      0.000000000000
+  H      3.615548386870      4.000000000000      4.000000000000             -0.000052740990      0.000000000000      0.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/xyz/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/xyz/GEO_OPT.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4b1df922939a47d3d0c7a8d8b627a6dad47068bf
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/xyz/GEO_OPT.xyz
@@ -0,0 +1,20 @@
+       2
+       1
+  H      4.371000000000      4.000000000000      4.000000000000
+  H      3.629000000000      4.000000000000      4.000000000000
+       2
+       2
+  H      4.386613267056      4.000000000000      4.000000000000
+  H      3.613386732944      4.000000000000      4.000000000000
+       2
+       3
+  H      4.384560328257      4.000000000000      4.000000000000
+  H      3.615439671743      4.000000000000      4.000000000000
+       2
+       4
+  H      4.384483260689      4.000000000000      4.000000000000
+  H      3.615516739311      4.000000000000      4.000000000000
+       2
+       5
+  H      4.384451613130      4.000000000000      4.000000000000
+  H      3.615548386870      4.000000000000      4.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/xyz/HESSIAN b/test/unittests/cpmd_4.1/geo_opt/xyz/HESSIAN
new file mode 100644
index 0000000000000000000000000000000000000000..87abfb994d499847a053ade25466ab860be519c7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/xyz/HESSIAN
@@ -0,0 +1,7 @@
+           6
+  0.32162103301424910        2.6424233700674593E-013   3.0211452071429970E-013 -0.32162103301800982       -1.7076247922074472E-013   8.9700778872892222E-014
+   2.6424233700674583E-013   2.1710026863726043E-025   2.4821587770250913E-025  -2.6424233700983574E-013  -1.4029765453914316E-025   7.3697740531939222E-026
+   3.0211452071429965E-013   2.4821587770250913E-025   2.8379109031214153E-025  -3.0211452071783233E-013  -1.6040563044729485E-025   8.4260371788814519E-026
+ -0.32162103301800987       -2.6424233700983574E-013  -3.0211452071783233E-013  0.32162103302177036        1.7076247922274146E-013  -8.9700778873941091E-014
+  -1.7076247922074470E-013  -1.4029765453914316E-025  -1.6040563044729482E-025   1.7076247922274146E-013   9.0665165882740565E-026  -4.7626012654739061E-026
+   8.9700778872892222E-014   7.3697740531939222E-026   8.4260371788814519E-026  -8.9700778873941104E-014  -4.7626012654739061E-026   2.5017734863276278E-026
diff --git a/test/unittests/cpmd_4.1/geo_opt/xyz/LATEST b/test/unittests/cpmd_4.1/geo_opt/xyz/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..478a14ba44c5fab2e46cd9b5618c667f6728f024
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/xyz/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           6
diff --git a/test/unittests/cpmd_4.1/geo_opt/xyz/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/xyz/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..a868bd551de4b946f89b84b032d939b07d174c3a
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/xyz/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/xyz/input.inp b/test/unittests/cpmd_4.1/geo_opt/xyz/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..84ed8c17b20d6c56404ad92b301299ba9c7bafa0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/xyz/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+geometry optimization
+&END
+
+&CPMD
+ OPTIMIZE GEOMETRY XYZ
+ CONVERGENCE ORBITALS
+  1.0d-7
+ CONVERGENCE GEOMETRY
+  1.0d-4
+&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
+ 4.371   4.000   4.000
+ 3.629   4.000   4.000
+&END  
+
diff --git a/test/unittests/cpmd_4.1/geo_opt/xyz/output.out b/test/unittests/cpmd_4.1/geo_opt/xyz/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..daa272bd91284bcd0f1c84594bf10314ef23a316
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/xyz/output.out
@@ -0,0 +1,394 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-28 13:15:28.133   
+ 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/geo_opt/xyz
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/xyz
+ THE PROCESS ID IS:                                         24054
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * geometry optimization                                                      *
+ ******************************************************************************
+
+ OPTIMIZATION OF IONIC POSITIONS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS:                             10000 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:                                  5.0000
+ TIME STEP FOR IONS:                                       5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS:                      10
+ FULL ELECTRONIC GRADIENT IS USED 
+ CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     1.000000E-04
+ GEOMETRY OPTIMIZATION BY GDIIS/BFGS      
+   SIZE OF GDIIS MATRIX:                                        5
+GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz
+ EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) 
+ 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       8.259993       7.558904       7.558904       3
+    2      H       6.857816       7.558904       7.558904       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:                                0.52 SECONDS
+
+ ***    GMOPTS| 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
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+   2  H  6.8578  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+
+ INITIALIZE EMPIRICAL HESSIAN 
+                           <<<<< ASSUMED BONDS >>>>>
+    2 <-->  1
+ TOTAL NUMBER OF MOLECULAR STRUCTURES:  1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+   2  H  6.8578  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+ CPU TIME FOR INITIALIZATION                         0.88 SECONDS
+
+
+ ================================================================
+ =                  GEOMETRY OPTIMIZATION                       =
+ ================================================================
+ NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+   1  3.816E-02   2.886E-03      -1.096898   -1.097E+00      0.24
+   2  8.628E-03   1.041E-03      -1.130803   -3.391E-02      0.23
+   3  2.736E-03   2.293E-04      -1.132376   -1.572E-03      0.23
+   4  6.115E-04   4.235E-05      -1.132456   -8.056E-05      0.25
+   5  1.532E-04   7.007E-06      -1.132459   -3.315E-06      0.23
+   6  3.895E-05   1.396E-06      -1.132460   -1.338E-07      0.24
+   7  6.288E-06   4.459E-07      -1.132460   -7.717E-09      0.24
+   8  7.941E-07   1.282E-07      -1.132460   -4.283E-10      0.24
+   9  1.237E-07   2.861E-08      -1.132460   -1.992E-11      0.25
+  10  2.278E-08   5.401E-09      -1.132460   -8.606E-13      0.26
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589  -1.780E-02  8.421E-17  7.760E-17
+   2  H  6.8578  7.5589  7.5589   1.780E-02  1.778E-16  1.682E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    10           GEOMETRY STEP NR.      1  ***
+ *** GNMAX=  1.779860E-02                ETOT=     -1.132460  ***
+ *** GNORM=  1.027603E-02               DETOT=     0.000E+00  ***
+ *** CNSTR=  0.000000E+00                TCPU=          2.41  ***
+ ****************************************************************
+   1  5.012E-03   9.718E-04      -1.131471    9.887E-04      0.28
+   2  4.287E-04   1.613E-04      -1.132846   -1.375E-03      0.25
+   3  1.489E-04   3.429E-05      -1.132883   -3.658E-05      0.24
+   4  3.265E-05   6.786E-06      -1.132885   -1.887E-06      0.25
+   5  7.649E-06   9.659E-07      -1.132885   -9.037E-08      0.25
+   6  1.707E-06   2.336E-07      -1.132885   -2.124E-09      0.25
+   7  3.870E-07   5.941E-08      -1.132885   -9.984E-11      0.25
+   8  7.619E-08   1.498E-08      -1.132885   -5.241E-12      0.25
+   9  2.806E-08   2.950E-09      -1.132885   -1.432E-13      0.26
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2895  7.5589  7.5589   2.695E-03  7.970E-17  7.714E-17
+   2  H  6.8283  7.5589  7.5589  -2.695E-03  1.350E-16  1.183E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    19           GEOMETRY STEP NR.      2  ***
+ *** GNMAX=  2.694583E-03 [2.95E-02]     ETOT=     -1.132885  ***
+ *** GNORM=  1.555718E-03               DETOT=    -4.251E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          2.30  ***
+ ****************************************************************
+   1  6.188E-04   1.259E-04      -1.132872    1.251E-05      0.16
+   2  6.604E-05   2.142E-05      -1.132895   -2.326E-05      0.17
+   3  2.121E-05   4.085E-06      -1.132896   -6.178E-07      0.19
+   4  5.282E-06   7.354E-07      -1.132896   -2.729E-08      0.15
+   5  1.316E-06   1.026E-07      -1.132896   -1.177E-09      0.15
+   6  3.022E-07   2.511E-08      -1.132896   -2.822E-11      0.15
+   7  4.514E-08   6.465E-09      -1.132896   -1.464E-12      0.15
+   8  6.481E-09   1.550E-09      -1.132896   -7.150E-14      0.18
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2856  7.5589  7.5589   2.320E-04  6.810E-17  9.413E-17
+   2  H  6.8322  7.5589  7.5589  -2.320E-04  1.697E-16  1.268E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    27           GEOMETRY STEP NR.      3  ***
+ *** GNMAX=  2.319650E-04 [3.88E-03]     ETOT=     -1.132896  ***
+ *** GNORM=  1.339250E-04               DETOT=    -1.140E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          1.30  ***
+ ****************************************************************
+   1  2.342E-05   4.736E-06      -1.132896   -2.010E-08      0.15
+   2  2.423E-06   8.019E-07      -1.132896   -3.290E-08      0.15
+   3  7.883E-07   1.543E-07      -1.132896   -8.668E-10      0.15
+   4  1.573E-07   2.777E-08      -1.132896   -3.902E-11      0.14
+   5  3.639E-08   3.740E-09      -1.132896   -1.561E-12      0.17
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2855  7.5589  7.5589   1.381E-04  1.267E-16  1.019E-16
+   2  H  6.8323  7.5589  7.5589  -1.381E-04  1.620E-16  1.442E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    32           GEOMETRY STEP NR.      4  ***
+ *** GNMAX=  1.381353E-04 [1.46E-04]     ETOT=     -1.132896  ***
+ *** GNORM=  7.975243E-05               DETOT=    -5.391E-08  ***
+ *** CNSTR=  0.000000E+00                TCPU=          0.77  ***
+ ****************************************************************
+   1  9.625E-06   1.945E-06      -1.132896   -8.527E-09      0.16
+   2  9.934E-07   3.289E-07      -1.132896   -5.549E-09      0.17
+   3  3.220E-07   6.333E-08      -1.132896   -1.457E-10      0.19
+   4  7.210E-08   1.115E-08      -1.132896   -6.622E-12      0.17
+   5  1.683E-08   1.567E-09      -1.132896   -4.368E-13      0.16
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.13289611 A.U.
+ (K)                  KINETIC ENERGY =            1.06574787 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.49247553 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.15550684 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.06363345 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.64253500 A.U.
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2854  7.5589  7.5589   9.967E-05  9.505E-17  6.575E-17
+   2  H  6.8324  7.5589  7.5589  -9.967E-05  1.824E-16  1.335E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    37           GEOMETRY STEP NR.      5  ***
+ *** GNMAX=  9.966603E-05 [5.98E-05]     ETOT=     -1.132896  ***
+ *** GNORM=  5.754221E-05               DETOT=    -1.423E-08  ***
+ *** CNSTR=  0.000000E+00                TCPU=          0.86  ***
+ ****************************************************************
+ ================================================================
+ =              END OF GEOMETRY OPTIMIZATION                    =
+ ================================================================
+
+
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2854  7.5589  7.5589   9.967E-05  9.505E-17  6.575E-17
+   2  H  6.8324  7.5589  7.5589  -9.967E-05  1.824E-16  1.335E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.68333E-08         NORM =    1.56737E-09
+ NUCLEAR GRADIENT:
+    MAX. COMPONENT =    9.96660E-05         NORM =    5.75422E-05
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.13289611 A.U.
+ (K)                  KINETIC ENERGY =            1.06574787 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.49247553 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.15550684 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.06363345 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.64253500 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.01      0.01      9.03      9.03
+ gmopts               1        0.00      0.00      8.52      8.52
+ RGMOPT               1        0.00      0.00      8.52      8.52
+ updwf               37        0.00      0.00      7.63      7.63
+ forcedr             37        0.00      0.00      7.52      7.52
+ forces              37        0.00      0.00      7.52      7.52
+ forces_a            37        0.00      0.00      5.69      5.69
+ rscpot              37        0.00      0.00      5.69      5.69
+ vofrho              38        0.00      0.00      4.90      4.90
+ INVFFTN            115        3.38      3.38      3.38      3.38
+ VOFRHOB             38        0.18      0.18      3.20      3.20
+ FWFFTN              77        2.00      2.00      2.00      2.00
+ vpsi                39        0.22      0.22      1.95      1.95
+ VOFRHOA             38        0.09      0.09      1.71      1.71
+ xcener_new          38        0.14      0.14      1.51      1.51
+ mikeu               38        1.37      1.37      1.37      1.37
+ rhoofr              37        0.26      0.26      1.12      1.12
+ initrun              1        0.00      0.00      0.88      0.88
+ rinitwf              1        0.00      0.00      0.88      0.88
+ ATOMWF               1        0.00      0.00      0.88      0.88
+ ATRHO                1        0.37      0.37      0.41      0.41
+ rinit                1        0.00      0.00      0.27      0.27
+ rggen                1        0.01      0.01      0.27      0.27
+ loadpa               1        0.01      0.01      0.26      0.26
+ ppener              38        0.20      0.20      0.20      0.20
+ dist_ksmat           1        0.00      0.00      0.13      0.13
+ EICALC              38        0.12      0.12      0.12      0.12
+ NUMPW                1        0.12      0.12      0.12      0.12
+ RINFORCE             1        0.00      0.00      0.11      0.11
+ loadpa_b             1        0.11      0.11      0.11      0.11
+ FORMFN               1        0.10      0.10      0.10      0.10
+ odiis               37        0.10      0.10      0.10      0.10
+ loadpa_c             1        0.09      0.09      0.09      0.09
+ loadpa_a             1        0.05      0.05      0.05      0.05
+ potfor               5        0.04      0.04      0.04      0.04
+ forces_b            37        0.01      0.01      0.01      0.01
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES  9.04 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES  9.04 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-28 13:15:37.169   
diff --git a/test/unittests/cpmd_4.1/md/ntraj/run.sh b/test/unittests/cpmd_4.1/geo_opt/xyz/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/md/ntraj/run.sh
rename to test/unittests/cpmd_4.1/geo_opt/xyz/run.sh
diff --git a/test/unittests/cpmd_4.1/md/ftrajectory/ENERGIES b/test/unittests/cpmd_4.1/md/ftrajectory/ENERGIES
new file mode 100644
index 0000000000000000000000000000000000000000..0f46ded43b768a12bb7efdc59722e646ac99c4a3
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ftrajectory/ENERGIES
@@ -0,0 +1,5 @@
+         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     0.24
+         3  0.02228702  351.956     -1.1216882365     -1.1200163669     -1.0977293448   0.596327E-04     0.22
+         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     0.23
diff --git a/test/unittests/cpmd_4.1/md/ftrajectory/FTRAJECTORY b/test/unittests/cpmd_4.1/md/ftrajectory/FTRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..e8df6b8d3637fdae3cf7be8f449218a9026f79ec
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ftrajectory/FTRAJECTORY
@@ -0,0 +1,10 @@
+      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
diff --git a/test/unittests/cpmd_4.1/md/ftrajectory/GEOMETRY b/test/unittests/cpmd_4.1/md/ftrajectory/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..5209a7da40841355f0f4a8ebe66f3f6b212e2da1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ftrajectory/GEOMETRY
@@ -0,0 +1,2 @@
+      0.715304751615      0.004785368892      0.005185649980              0.000946442689      0.000235633854      0.000255343887
+     -0.715304751615     -0.004785368892     -0.005185649980             -0.000946442689     -0.000235633854     -0.000255343887
diff --git a/test/unittests/cpmd_4.1/md/ftrajectory/GEOMETRY.xyz b/test/unittests/cpmd_4.1/md/ftrajectory/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..644d2c0c17085461cbc66efb46bfc7ea7b45720e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ftrajectory/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      0.378522973374      0.002532308163      0.002744127793              0.000500835903      0.000124692066      0.000135122166
+  H     -0.378522973374     -0.002532308163     -0.002744127793             -0.000500835903     -0.000124692066     -0.000135122166
diff --git a/test/unittests/cpmd_4.1/md/ntraj/LATEST b/test/unittests/cpmd_4.1/md/ftrajectory/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/md/ntraj/LATEST
rename to test/unittests/cpmd_4.1/md/ftrajectory/LATEST
diff --git a/test/unittests/cpmd_4.1/md/ftrajectory/RESTART.1 b/test/unittests/cpmd_4.1/md/ftrajectory/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..6ece95a535a7ff0dcdba46f146e33023d70675f8
Binary files /dev/null and b/test/unittests/cpmd_4.1/md/ftrajectory/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/md/ntraj/input.inp b/test/unittests/cpmd_4.1/md/ftrajectory/input.inp
similarity index 91%
rename from test/unittests/cpmd_4.1/md/ntraj/input.inp
rename to test/unittests/cpmd_4.1/md/ftrajectory/input.inp
index f698db9707b03d92a16eb4bfad7997ac29725e68..13c7d309fb76626671b3aa3ab3ec0fcc0701393c 100755
--- a/test/unittests/cpmd_4.1/md/ntraj/input.inp
+++ b/test/unittests/cpmd_4.1/md/ftrajectory/input.inp
@@ -6,14 +6,13 @@ simple molecular dynamics deltat=4au
 &CPMD
  MOLECULAR DYNAMICS CP
 
- TRAJECTORY XYZ SAMPLE
-  7
+ TRAJECTORY FORCES
 
  TEMPERATURE
   50.0D0
 
  MAXSTEP
-  50
+  5
  TIMESTEP
   4.0
 &END
diff --git a/test/unittests/cpmd_4.1/md/ftrajectory/output.out b/test/unittests/cpmd_4.1/md/ftrajectory/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..fe4c66ac9ea533be82331cb0115abf3948a1493f
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ftrajectory/output.out
@@ -0,0 +1,328 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-28 10:04:03.110   
+ 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/ftrajectory
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/ftrajectory
+ THE PROCESS ID IS:                                         13279
+ 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:                                 5 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
+ 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:                                0.47 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:                            1.03 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    0.24
+         3  0.02229   352.0      -1.12169      -1.12002      -1.09773   0.596E-04    0.22
+         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    0.23
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                      AVERAGED QUANTITIES                     *
+ ****************************************************************
+                              MEAN VALUE       +/-  RMS DEVIATION
+                                     <x>     [<x^2>-<x>^2]**(1/2)
+ ELECTRON KINETIC ENERGY        0.018451             0.800503E-02
+ IONIC TEMPERATURE              300.0613              113.733    
+ DENSITY FUNCTIONAL ENERGY     -1.117412             0.876222E-02
+ CLASSICAL ENERGY              -1.115986             0.822265E-02
+ CONSERVED ENERGY              -1.097536             0.234060E-03
+ 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           0.940474E-04             0.917156E-04
+ CPU TIME                         0.2318
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+ ****************************************************************
+ *                      ATOMIC COORDINATES                      *
+ ****************************************************************
+       1       H           0.715305       0.004785       0.005186
+       2       H          -0.715305      -0.004785      -0.005186
+ ****************************************************************
+
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    7.46544E-03         NORM =    1.85389E-03
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     1.9999999998
+    IN R-SPACE =                                     1.9999999998
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.12453355 A.U.
+ (K)                  KINETIC ENERGY =            1.11789875 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.47871616 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.16297859 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.11784096 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.64587518 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.00      0.00      2.66      2.66
+ mdpt                 1        0.00      0.00      2.19      2.19
+ mdmain               1        0.00      0.00      2.19      2.19
+ forcedr              6        0.00      0.00      1.38      1.38
+ forces               6        0.00      0.00      1.38      1.38
+ vofrho               7        0.00      0.00      1.22      1.22
+ forces_a             6        0.00      0.00      1.10      1.10
+ rscpot               6        0.00      0.00      1.10      1.10
+ VOFRHOB              7        0.03      0.03      0.83      0.83
+ initrun              1        0.00      0.00      0.80      0.80
+ rinitwf              1        0.00      0.00      0.80      0.80
+ ATOMWF               1        0.00      0.00      0.80      0.80
+ INVFFTN             22        0.71      0.71      0.71      0.71
+ xcener_new           7        0.03      0.03      0.47      0.47
+ mikeu                7        0.45      0.45      0.45      0.45
+ FWFFTN              15        0.41      0.41      0.41      0.41
+ ATRHO                1        0.35      0.35      0.39      0.39
+ vpsi                 8        0.03      0.03      0.39      0.39
+ VOFRHOA              7        0.01      0.01      0.39      0.39
+ rinit                1        0.00      0.00      0.25      0.25
+ rggen                1        0.01      0.01      0.25      0.25
+ loadpa               1        0.01      0.01      0.25      0.25
+ rhoofr               6        0.04      0.04      0.19      0.19
+ RINFORCE             1        0.00      0.00      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_b             1        0.10      0.10      0.10      0.10
+ loadpa_c             1        0.09      0.09      0.09      0.09
+ FORMFN               1        0.09      0.09      0.09      0.09
+ potfor               6        0.06      0.06      0.06      0.06
+ loadpa_a             1        0.04      0.04      0.04      0.04
+ ppener               7        0.04      0.04      0.04      0.04
+ EICALC               7        0.03      0.03      0.03      0.03
+ PUTPS                1        0.01      0.01      0.01      0.01
+ fftprp               1        0.00      0.00      0.00      0.00
+ ovlap               17        0.00      0.00      0.00      0.00
+ PHFAC                6        0.00      0.00      0.00      0.00
+ ovlap_grps_a        17        0.00      0.00      0.00      0.00
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES  2.66 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES  2.67 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-28 10:04:05.773   
diff --git a/test/unittests/cpmd_4.1/md/ftrajectory/run.sh b/test/unittests/cpmd_4.1/md/ftrajectory/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/ftrajectory/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
deleted file mode 100644
index 02c7d2ffbe3c10b2428d26bd946366d011c75922..0000000000000000000000000000000000000000
--- a/test/unittests/cpmd_4.1/md/ntraj/ENERGIES
+++ /dev/null
@@ -1,50 +0,0 @@
-         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
deleted file mode 100644
index 99afcdea42b2a843f164962a4b29f8f63c16e0db..0000000000000000000000000000000000000000
--- a/test/unittests/cpmd_4.1/md/ntraj/GEOMETRY
+++ /dev/null
@@ -1,2 +0,0 @@
-      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
deleted file mode 100644
index 15b6e3715df41db74f68e973a4f400d438925ea8..0000000000000000000000000000000000000000
--- a/test/unittests/cpmd_4.1/md/ntraj/GEOMETRY.xyz
+++ /dev/null
@@ -1,4 +0,0 @@
-       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/RESTART.1 b/test/unittests/cpmd_4.1/md/ntraj/RESTART.1
deleted file mode 100644
index f5d79f1aa4969bb60dbcfbca85786c92e0135968..0000000000000000000000000000000000000000
Binary files a/test/unittests/cpmd_4.1/md/ntraj/RESTART.1 and /dev/null differ
diff --git a/test/unittests/cpmd_4.1/md/ntraj/TRAJEC.xyz b/test/unittests/cpmd_4.1/md/ntraj/TRAJEC.xyz
deleted file mode 100644
index d7e893edac3a468b0365fd495885b9e580dc4101..0000000000000000000000000000000000000000
--- a/test/unittests/cpmd_4.1/md/ntraj/TRAJEC.xyz
+++ /dev/null
@@ -1,32 +0,0 @@
-           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
deleted file mode 100644
index 147fc65673d4ce8634102b0975449d3d083d49b7..0000000000000000000000000000000000000000
--- a/test/unittests/cpmd_4.1/md/ntraj/TRAJECTORY
+++ /dev/null
@@ -1,16 +0,0 @@
-      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/nve/ENERGIES b/test/unittests/cpmd_4.1/md/nve/ENERGIES
index 2e1b5cffe89fecba53fe53e3f5050b70cdfd1703..37844a9fded270c172da7b3feb2c1f8e38ea8db4 100644
--- a/test/unittests/cpmd_4.1/md/nve/ENERGIES
+++ b/test/unittests/cpmd_4.1/md/nve/ENERGIES
@@ -1,5 +1,5 @@
          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     0.24
-         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     0.24
-         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.23
+         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     0.24
+         4  0.02592222  412.578     -1.1256188624     -1.1236590243     -1.0977368045   0.137607E-03     0.28
+         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.28
diff --git a/test/unittests/cpmd_4.1/md/nve/FTRAJECTORY b/test/unittests/cpmd_4.1/md/nve/FTRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..e8df6b8d3637fdae3cf7be8f449218a9026f79ec
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/nve/FTRAJECTORY
@@ -0,0 +1,10 @@
+      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
diff --git a/test/unittests/cpmd_4.1/md/nve/RESTART.1 b/test/unittests/cpmd_4.1/md/nve/RESTART.1
index 7ce3c028478c60d90cc0e4a4374c823cbc0526dd..1e6fd36998ab71dc70652463360852ea8296ac7d 100644
Binary files a/test/unittests/cpmd_4.1/md/nve/RESTART.1 and b/test/unittests/cpmd_4.1/md/nve/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/md/nve/input.inp b/test/unittests/cpmd_4.1/md/nve/input.inp
index c442d2456ff62e83804949876a299079f47c9296..53dfb6d6d960cc668c0cf14d87ac64feeae52ea4 100755
--- a/test/unittests/cpmd_4.1/md/nve/input.inp
+++ b/test/unittests/cpmd_4.1/md/nve/input.inp
@@ -6,7 +6,7 @@ simple molecular dynamics deltat=4au
 &CPMD
  MOLECULAR DYNAMICS CP
 
- TRAJECTORY XYZ
+ TRAJECTORY XYZ FORCES
 
  TEMPERATURE
   50.0D0
diff --git a/test/unittests/cpmd_4.1/md/nve/output.out b/test/unittests/cpmd_4.1/md/nve/output.out
index dfd0bcc71d224df87dfabed431b4081142b4d450..b9b0e6fdcbc7cdef736b73282408c859eeab414a 100644
--- a/test/unittests/cpmd_4.1/md/nve/output.out
+++ b/test/unittests/cpmd_4.1/md/nve/output.out
@@ -1,5 +1,5 @@
  cp_groups: we are using a 1 x 1 grid (groups x nprocs).
- PROGRAM CPMD STARTED AT: 2016-07-27 13:27:37.467   
+ PROGRAM CPMD STARTED AT: 2016-07-28 11:09:25.169   
  SETCNST| USING: CODATA 2006 UNITS
 
 
@@ -32,7 +32,7 @@
  /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:                                          9982
+ THE PROCESS ID IS:                                         16100
  THE JOB WAS SUBMITTED BY:                                  lauri
 
 
@@ -154,7 +154,7 @@
         1S        ALPHA=   1.0000      OCCUPATION= 1.00
 
 
- INITIALIZATION TIME:                                0.49 SECONDS
+ INITIALIZATION TIME:                                0.48 SECONDS
 
  ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
  ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
@@ -189,7 +189,7 @@
  ==                END OF FORCES INITIALIZATION                ==
  ================================================================
 
- TIME FOR INITIALIZATION:                            1.09 SECONDS
+ TIME FOR INITIALIZATION:                            1.06 SECONDS
 
  ****************************************************************
  *                      ATOMIC COORDINATES                      *
@@ -214,10 +214,10 @@
 
        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    0.24
-         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    0.24
-         5  0.02507   393.2      -1.12453      -1.12267      -1.09759   0.252E-03    0.23
+         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    0.24
+         4  0.02592   412.6      -1.12562      -1.12366      -1.09774   0.138E-03    0.28
+         5  0.02507   393.2      -1.12453      -1.12267      -1.09759   0.252E-03    0.28
 
  RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
 
@@ -236,7 +236,7 @@
  CONSTRAINTS ENERGY             0.000000              0.00000    
  RESTRAINTS ENERGY              0.000000              0.00000    
  ION DISPLACEMENT           0.940474E-04             0.917156E-04
- CPU TIME                         0.2370
+ CPU TIME                         0.2596
 
  ****************************************************************
  *                                                              *
@@ -282,47 +282,45 @@
  ****************************************************************
  SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
                             AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
- cpmd                 1        0.01      0.01      2.76      2.76
- mdpt                 1        0.00      0.00      2.28      2.28
- mdmain               1        0.00      0.00      2.28      2.28
- forcedr              6        0.00      0.00      1.42      1.42
- forces               6        0.00      0.00      1.42      1.42
- vofrho               7        0.00      0.00      1.25      1.25
- forces_a             6        0.00      0.00      1.11      1.11
- rscpot               6        0.00      0.00      1.11      1.11
- initrun              1        0.00      0.00      0.85      0.85
- rinitwf              1        0.00      0.00      0.85      0.85
- ATOMWF               1        0.00      0.00      0.85      0.85
- VOFRHOB              7        0.03      0.03      0.85      0.85
- INVFFTN             22        0.72      0.72      0.72      0.72
- xcener_new           7        0.03      0.03      0.48      0.48
- mikeu                7        0.46      0.46      0.46      0.46
- FWFFTN              15        0.42      0.42      0.42      0.42
- ATRHO                1        0.38      0.38      0.42      0.42
- vpsi                 8        0.04      0.04      0.40      0.40
- VOFRHOA              7        0.02      0.02      0.40      0.40
+ cpmd                 1        0.00      0.00      2.84      2.84
+ mdpt                 1        0.00      0.00      2.37      2.37
+ mdmain               1        0.00      0.00      2.37      2.37
+ forcedr              6        0.00      0.00      1.53      1.53
+ forces               6        0.00      0.00      1.53      1.53
+ vofrho               7        0.00      0.00      1.33      1.33
+ forces_a             6        0.00      0.00      1.21      1.21
+ rscpot               6        0.00      0.00      1.21      1.21
+ VOFRHOB              7        0.03      0.03      0.91      0.91
+ 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
+ INVFFTN             22        0.77      0.77      0.77      0.77
+ xcener_new           7        0.04      0.04      0.52      0.52
+ mikeu                7        0.48      0.48      0.48      0.48
+ FWFFTN              15        0.44      0.44      0.44      0.44
+ VOFRHOA              7        0.02      0.02      0.43      0.43
+ vpsi                 8        0.04      0.04      0.42      0.42
+ ATRHO                1        0.36      0.36      0.40      0.40
  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
- rhoofr               6        0.04      0.04      0.19      0.19
- RINFORCE             1        0.00      0.00      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               1        0.01      0.01      0.26      0.26
+ rhoofr               6        0.04      0.04      0.20      0.20
+ RINFORCE             1        0.00      0.00      0.11      0.11
  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_c             1        0.09      0.09      0.09      0.09
+ dist_ksmat           1        0.00      0.00      0.10      0.10
+ NUMPW                1        0.10      0.10      0.10      0.10
  potfor               6        0.06      0.06      0.06      0.06
+ ppener               7        0.05      0.05      0.05      0.05
  loadpa_a             1        0.04      0.04      0.04      0.04
- ppener               7        0.04      0.04      0.04      0.04
  EICALC               7        0.03      0.03      0.03      0.03
  PUTPS                1        0.01      0.01      0.01      0.01
- fftprp               1        0.00      0.00      0.00      0.00
- PHFAC                6        0.00      0.00      0.00      0.00
- forces_b             6        0.00      0.00      0.00      0.00
+ fftprp               1        0.01      0.01      0.01      0.01
  ****************************************************************
 
-       CPU TIME :    0 HOURS  0 MINUTES  2.75 SECONDS     
-   ELAPSED TIME :    0 HOURS  0 MINUTES  2.77 SECONDS     
+       CPU TIME :    0 HOURS  0 MINUTES  2.84 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES  2.84 SECONDS     
  ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
 
- PROGRAM CPMD ENDED AT:   2016-07-27 13:27:40.229   
+ PROGRAM CPMD ENDED AT:   2016-07-28 11:09:28.012   
diff --git a/test/unittests/cpmd_4.1/md/range/ENERGIES b/test/unittests/cpmd_4.1/md/range/ENERGIES
index 66527e259ee4971fda2affb0f5b88d45f9305c62..46d3b0ded94e27d2292acbc7ff065c05d675e3c8 100644
--- a/test/unittests/cpmd_4.1/md/range/ENERGIES
+++ b/test/unittests/cpmd_4.1/md/range/ENERGIES
@@ -1,50 +1,5 @@
-         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
+         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     0.23
          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     0.23
-         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
index 99afcdea42b2a843f164962a4b29f8f63c16e0db..5209a7da40841355f0f4a8ebe66f3f6b212e2da1 100644
--- a/test/unittests/cpmd_4.1/md/range/GEOMETRY
+++ b/test/unittests/cpmd_4.1/md/range/GEOMETRY
@@ -1,2 +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
+      0.715304751615      0.004785368892      0.005185649980              0.000946442689      0.000235633854      0.000255343887
+     -0.715304751615     -0.004785368892     -0.005185649980             -0.000946442689     -0.000235633854     -0.000255343887
diff --git a/test/unittests/cpmd_4.1/md/range/GEOMETRY.xyz b/test/unittests/cpmd_4.1/md/range/GEOMETRY.xyz
index 15b6e3715df41db74f68e973a4f400d438925ea8..644d2c0c17085461cbc66efb46bfc7ea7b45720e 100644
--- a/test/unittests/cpmd_4.1/md/range/GEOMETRY.xyz
+++ b/test/unittests/cpmd_4.1/md/range/GEOMETRY.xyz
@@ -1,4 +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
+  H      0.378522973374      0.002532308163      0.002744127793              0.000500835903      0.000124692066      0.000135122166
+  H     -0.378522973374     -0.002532308163     -0.002744127793             -0.000500835903     -0.000124692066     -0.000135122166
diff --git a/test/unittests/cpmd_4.1/md/range/RESTART.1 b/test/unittests/cpmd_4.1/md/range/RESTART.1
index 2936a0715180dfde3899160f87fd3d7b863c6d64..141ed8984699c1e05eeba669c74787a68baef261 100644
Binary files a/test/unittests/cpmd_4.1/md/range/RESTART.1 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
index a550acbe47e5c4d4cdbabaf65041ca6e70a0fa95..fee8c8bf77f773de37d0a9814c1e80b2ac365089 100644
--- a/test/unittests/cpmd_4.1/md/range/TRAJEC.xyz
+++ b/test/unittests/cpmd_4.1/md/range/TRAJEC.xyz
@@ -18,183 +18,3 @@
  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
index 4a0b27c83a61ed24297d986a6125b78fa403fbf7..e9ab587e1ca93208821f58da582e5e649586391b 100644
--- a/test/unittests/cpmd_4.1/md/range/TRAJECTORY
+++ b/test/unittests/cpmd_4.1/md/range/TRAJECTORY
@@ -3,48 +3,3 @@
       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
index fe4ecddad9c5b2f9a6fbb209929cb23ef1e501df..2f972b7a6ed6f46acd57a924a57c7ee7b01b8e54 100755
--- a/test/unittests/cpmd_4.1/md/range/input.inp
+++ b/test/unittests/cpmd_4.1/md/range/input.inp
@@ -13,7 +13,7 @@ simple molecular dynamics deltat=4au
   50.0D0
 
  MAXSTEP
-  50
+  5
  TIMESTEP
   4.0
 &END
diff --git a/test/unittests/cpmd_4.1/md/range/output.out b/test/unittests/cpmd_4.1/md/range/output.out
index d9f7f17e29a6c20ac1e9ab1f1af97fca1b4930c8..b7055875562d40e47d6a137fe993d5c4ee0ac30b 100644
--- a/test/unittests/cpmd_4.1/md/range/output.out
+++ b/test/unittests/cpmd_4.1/md/range/output.out
@@ -1,5 +1,5 @@
  cp_groups: we are using a 1 x 1 grid (groups x nprocs).
- PROGRAM CPMD STARTED AT: 2016-07-26 14:28:14.740   
+ PROGRAM CPMD STARTED AT: 2016-07-28 11:16:10.699   
  SETCNST| USING: CODATA 2006 UNITS
 
 
@@ -32,7 +32,7 @@
  /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 PROCESS ID IS:                                         16807
  THE JOB WAS SUBMITTED BY:                                  lauri
 
 
@@ -50,7 +50,7 @@
  ITERATIVE ORTHOGONALIZATION
     MAXIT:                                                     30
     EPS:                                                 1.00E-06
- MAXIMUM NUMBER OF STEPS:                                50 STEPS
+ MAXIMUM NUMBER OF STEPS:                                 5 STEPS
  MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
  PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
  STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
@@ -154,7 +154,7 @@
         1S        ALPHA=   1.0000      OCCUPATION= 1.00
 
 
- INITIALIZATION TIME:                                0.48 SECONDS
+ INITIALIZATION TIME:                                0.50 SECONDS
 
  ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
  ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
@@ -189,7 +189,7 @@
  ==                END OF FORCES INITIALIZATION                ==
  ================================================================
 
- TIME FOR INITIALIZATION:                            1.06 SECONDS
+ TIME FOR INITIALIZATION:                            1.08 SECONDS
 
  ****************************************************************
  *                      ATOMIC COORDINATES                      *
@@ -213,56 +213,11 @@
  (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
+         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    0.23
          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    0.23
-         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
 
@@ -271,17 +226,17 @@
  ****************************************************************
                               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
+ ELECTRON KINETIC ENERGY        0.018451             0.800503E-02
+ IONIC TEMPERATURE              300.0613              113.733    
+ DENSITY FUNCTIONAL ENERGY     -1.117412             0.876222E-02
+ CLASSICAL ENERGY              -1.115986             0.822265E-02
+ CONSERVED ENERGY              -1.097536             0.234060E-03
  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
+ ION DISPLACEMENT           0.940474E-04             0.917156E-04
+ CPU TIME                         0.2402
 
  ****************************************************************
  *                                                              *
@@ -292,8 +247,8 @@
  ****************************************************************
  *                      ATOMIC COORDINATES                      *
  ****************************************************************
-       1       H           0.740084       0.045947       0.049790
-       2       H          -0.740084      -0.045947      -0.049790
+       1       H           0.715305       0.004785       0.005186
+       2       H          -0.715305      -0.004785      -0.005186
  ****************************************************************
 
 
@@ -301,20 +256,20 @@
 
 
  ELECTRONIC GRADIENT:
-    MAX. COMPONENT =    1.39929E-02         NORM =    2.08955E-03
+    MAX. COMPONENT =    7.46544E-03         NORM =    1.85389E-03
 
  TOTAL INTEGRATED ELECTRONIC DENSITY
-    IN G-SPACE =                                     1.9999999999
-    IN R-SPACE =                                     1.9999999999
+    IN G-SPACE =                                     1.9999999998
+    IN R-SPACE =                                     1.9999999998
 
- (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.
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.12453355 A.U.
+ (K)                  KINETIC ENERGY =            1.11789875 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.47871616 A.U.
  (S)                           ESELF =            0.66490380 A.U.
- (R)                             ESR =            0.14497305 A.U.
- (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.04064388 A.U.
+ (R)                             ESR =            0.16297859 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.11784096 A.U.
  (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
- (X)     EXCHANGE-CORRELATION ENERGY =           -0.63585977 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.64587518 A.U.
 
  ****************************************************************
 
@@ -327,48 +282,45 @@
  ****************************************************************
  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
+ cpmd                 1        0.01      0.01      2.79      2.79
+ mdpt                 1        0.00      0.00      2.29      2.29
+ mdmain               1        0.00      0.00      2.29      2.29
+ forcedr              6        0.00      0.00      1.45      1.45
+ forces               6        0.00      0.00      1.45      1.45
+ vofrho               7        0.00      0.00      1.26      1.26
+ forces_a             6        0.00      0.00      1.13      1.13
+ rscpot               6        0.00      0.00      1.13      1.13
+ VOFRHOB              7        0.02      0.02      0.85      0.85
+ 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
+ INVFFTN             22        0.73      0.73      0.73      0.73
+ xcener_new           7        0.03      0.03      0.49      0.49
+ mikeu                7        0.46      0.46      0.46      0.46
+ FWFFTN              15        0.44      0.44      0.44      0.44
+ vpsi                 8        0.04      0.04      0.42      0.42
+ VOFRHOA              7        0.01      0.01      0.41      0.41
+ ATRHO                1        0.36      0.36      0.40      0.40
  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
+ loadpa               1        0.01      0.01      0.26      0.26
+ rhoofr               6        0.05      0.05      0.20      0.20
+ NUMPW                1        0.12      0.12      0.12      0.12
  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
+ 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
+ potfor               6        0.06      0.06      0.06      0.06
  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
+ ppener               7        0.04      0.04      0.04      0.04
+ EICALC               7        0.03      0.03      0.03      0.03
+ PUTPS                1        0.01      0.01      0.01      0.01
+ fftprp               1        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     
+       CPU TIME :    0 HOURS  0 MINUTES  2.79 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES  2.79 SECONDS     
  ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
 
- PROGRAM CPMD ENDED AT:   2016-07-26 14:28:28.366   
+ PROGRAM CPMD ENDED AT:   2016-07-28 11:16:13.489   
diff --git a/test/unittests/cpmd_4.1/md/sample/ENERGIES b/test/unittests/cpmd_4.1/md/sample/ENERGIES
new file mode 100644
index 0000000000000000000000000000000000000000..c05b50b1fd5c18dfbd86d81d376785f900660733
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/ENERGIES
@@ -0,0 +1,26 @@
+         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     0.24
+         4  0.02592222  412.578     -1.1256188624     -1.1236590243     -1.0977368045   0.137607E-03     0.27
+         5  0.02507375  393.180     -1.1245335482     -1.1226658551     -1.0975921059   0.251896E-03     0.29
+         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     0.24
+         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     0.24
+        12  0.01522198   44.147     -1.1128400647     -1.1126303571     -1.0974083755   0.911456E-03     0.24
+        13  0.01592316   45.526     -1.1135548344     -1.1133385763     -1.0974154187   0.942258E-03     0.24
+         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     0.23
+         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     0.23
+         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     0.22
+         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     0.25
+        13  0.01592316   45.526     -1.1135548344     -1.1133385763     -1.0974154187   0.942258E-03     0.24
diff --git a/test/unittests/cpmd_4.1/md/sample/FTRAJECTORY b/test/unittests/cpmd_4.1/md/sample/FTRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..66e2a09a06760da8d8f28980b2bb267a5c30d1cd
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/FTRAJECTORY
@@ -0,0 +1,21 @@
+      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
+      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
+      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
+     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
+     13        0.72603838813733        0.01212691463322        0.01314129329840       -0.00008020751653        0.00022621309441        0.00024513514017       -0.00455580407816        0.00011486646293        0.00012447860903
+     13       -0.72603838813732       -0.01212691463322       -0.01314129329840        0.00008020751653       -0.00022621309441       -0.00024513514017        0.00455580407814       -0.00011486646294       -0.00012447860903
+   <<<<<<  NEW DATA  >>>>>>
+      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
+      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
+      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
+     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
+     13        0.72603838813733        0.01212691463322        0.01314129329840       -0.00008020751653        0.00022621309441        0.00024513514017       -0.00455580407816        0.00011486646293        0.00012447860903
+     13       -0.72603838813732       -0.01212691463322       -0.01314129329840        0.00008020751653       -0.00022621309441       -0.00024513514017        0.00455580407814       -0.00011486646294       -0.00012447860903
diff --git a/test/unittests/cpmd_4.1/md/sample/GEOMETRY b/test/unittests/cpmd_4.1/md/sample/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..d83f8e48b3c487ef1edeac2ae1f56c4965f7cbdb
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/GEOMETRY
@@ -0,0 +1,2 @@
+      0.726038388137      0.012126914633      0.013141293298             -0.000080207517      0.000226213094      0.000245135140
+     -0.726038388137     -0.012126914633     -0.013141293298              0.000080207517     -0.000226213094     -0.000245135140
diff --git a/test/unittests/cpmd_4.1/md/sample/GEOMETRY.xyz b/test/unittests/cpmd_4.1/md/sample/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..36e836beeb8311fdec95fdac68a8dd44fb76532b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      0.384202969211      0.006417286862      0.006954072935             -0.000042443990      0.000119706814      0.000129719930
+  H     -0.384202969211     -0.006417286862     -0.006954072935              0.000042443990     -0.000119706814     -0.000129719930
diff --git a/test/unittests/cpmd_4.1/md/sample/LATEST b/test/unittests/cpmd_4.1/md/sample/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           1
diff --git a/test/unittests/cpmd_4.1/md/sample/RESTART.1 b/test/unittests/cpmd_4.1/md/sample/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..bec997e2b816df0fad9f8df548b9aa6404dab174
Binary files /dev/null and b/test/unittests/cpmd_4.1/md/sample/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/md/sample/TRAJEC.xyz b/test/unittests/cpmd_4.1/md/sample/TRAJEC.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..319b2164e970b666662d293c7caf1f1ae120f257
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/TRAJEC.xyz
@@ -0,0 +1,40 @@
+           2
+ STEP:           1
+ H      0.371489      0.000511      0.000554
+ H     -0.371489     -0.000511     -0.000554
+           2
+ STEP:           4
+ H      0.376437      0.002032      0.002202
+ H     -0.376437     -0.002032     -0.002202
+           2
+ STEP:           7
+ H      0.382030      0.003522      0.003817
+ H     -0.382030     -0.003522     -0.003817
+           2
+ STEP:          10
+ H      0.384323      0.004980      0.005396
+ H     -0.384323     -0.004980     -0.005396
+           2
+ STEP:          13
+ H      0.384203      0.006417      0.006954
+ H     -0.384203     -0.006417     -0.006954
+           2
+ STEP:           1
+ H      0.371489      0.000511      0.000554
+ H     -0.371489     -0.000511     -0.000554
+           2
+ STEP:           4
+ H      0.376437      0.002032      0.002202
+ H     -0.376437     -0.002032     -0.002202
+           2
+ STEP:           7
+ H      0.382030      0.003522      0.003817
+ H     -0.382030     -0.003522     -0.003817
+           2
+ STEP:          10
+ H      0.384323      0.004980      0.005396
+ H     -0.384323     -0.004980     -0.005396
+           2
+ STEP:          13
+ H      0.384203      0.006417      0.006954
+ H     -0.384203     -0.006417     -0.006954
diff --git a/test/unittests/cpmd_4.1/md/sample/TRAJECTORY b/test/unittests/cpmd_4.1/md/sample/TRAJECTORY
new file mode 100644
index 0000000000000000000000000000000000000000..f1fe4d67d3069c1d5f5cd54e3415464546ff4d7a
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/TRAJECTORY
@@ -0,0 +1,21 @@
+      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
+      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
+      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
+     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
+     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
+   <<<<<<  NEW DATA  >>>>>>
+      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
+      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
+      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
+     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
+     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
diff --git a/test/unittests/cpmd_4.1/md/sample/input.inp b/test/unittests/cpmd_4.1/md/sample/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..a1a082fe6382883b8d1bb563cb4428aaa8ca9976
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/input.inp
@@ -0,0 +1,42 @@
+&INFO
+isolated hydrogen molecule.
+simple molecular dynamics deltat=4au
+&END
+
+&CPMD
+ MOLECULAR DYNAMICS CP
+
+ TRAJECTORY XYZ SAMPLE FORCES
+  3
+
+ TEMPERATURE
+  50.0D0
+
+ MAXSTEP
+  13
+ 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/sample/output.out
similarity index 64%
rename from test/unittests/cpmd_4.1/md/ntraj/output.out
rename to test/unittests/cpmd_4.1/md/sample/output.out
index 2d7249c527d6940aa47276616a237b15cce566e0..4ced26c58bd1632ad036fa21f28ba795d78b758b 100644
--- a/test/unittests/cpmd_4.1/md/ntraj/output.out
+++ b/test/unittests/cpmd_4.1/md/sample/output.out
@@ -1,5 +1,5 @@
  cp_groups: we are using a 1 x 1 grid (groups x nprocs).
- PROGRAM CPMD STARTED AT: 2016-07-26 14:08:55.686   
+ PROGRAM CPMD STARTED AT: 2016-07-28 13:15:15.642   
  SETCNST| USING: CODATA 2006 UNITS
 
 
@@ -29,10 +29,10 @@
  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
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/sample
  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
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/sample
+ THE PROCESS ID IS:                                         24005
  THE JOB WAS SUBMITTED BY:                                  lauri
 
 
@@ -50,7 +50,7 @@
  ITERATIVE ORTHOGONALIZATION
     MAXIT:                                                     30
     EPS:                                                 1.00E-06
- MAXIMUM NUMBER OF STEPS:                                50 STEPS
+ MAXIMUM NUMBER OF STEPS:                                13 STEPS
  MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
  PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
  STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
@@ -60,8 +60,8 @@
  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
+ TRAJECTORIES ARE SAVED ON FILE EVERY                     3 STEPS
+ TRAJEC.xyz IS SAVED ON FILE EVERY                        3 STEPS
  ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
  ION DYNAMICS:      THE TEMPERATURE IS NOT CONTROLLED
  SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
@@ -154,7 +154,7 @@
         1S        ALPHA=   1.0000      OCCUPATION= 1.00
 
 
- INITIALIZATION TIME:                                0.48 SECONDS
+ INITIALIZATION TIME:                                0.51 SECONDS
 
  ***      MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
  ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
@@ -185,11 +185,12 @@
        2       H          -0.701088       0.000000       0.000000
  ****************************************************************
 
+ FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED
  ================================================================
  ==                END OF FORCES INITIALIZATION                ==
  ================================================================
 
- TIME FOR INITIALIZATION:                            1.12 SECONDS
+ TIME FOR INITIALIZATION:                            1.15 SECONDS
 
  ****************************************************************
  *                      ATOMIC COORDINATES                      *
@@ -213,56 +214,22 @@
  (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
+         1  0.00473   110.1      -1.10235      -1.10183      -1.09710   0.289E-05    0.24
+ FILE TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
+ FILE TRAJEC.xyz EXISTS, NEW DATA WILL BE APPENDED
+ FILE FTRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
+         2  0.01424   232.5      -1.11287      -1.11176      -1.09752   0.182E-04    0.23
+         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    0.23
+         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    0.22
+         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    0.25
         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
 
@@ -271,17 +238,17 @@
  ****************************************************************
                               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
+ ELECTRON KINETIC ENERGY        0.017049             0.542336E-02
+ IONIC TEMPERATURE              184.3894              136.470    
+ DENSITY FUNCTIONAL ENERGY     -1.115360             0.608996E-02
+ CLASSICAL ENERGY              -1.114484             0.556736E-02
+ CONSERVED ENERGY              -1.097435             0.168835E-03
  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
+ ION DISPLACEMENT           0.489073E-03             0.348590E-03
+ CPU TIME                         0.2319
 
  ****************************************************************
  *                                                              *
@@ -292,8 +259,8 @@
  ****************************************************************
  *                      ATOMIC COORDINATES                      *
  ****************************************************************
-       1       H           0.740084       0.045947       0.049790
-       2       H          -0.740084      -0.045947      -0.049790
+       1       H           0.726038       0.012127       0.013141
+       2       H          -0.726038      -0.012127      -0.013141
  ****************************************************************
 
 
@@ -301,20 +268,20 @@
 
 
  ELECTRONIC GRADIENT:
-    MAX. COMPONENT =    1.39929E-02         NORM =    2.08955E-03
+    MAX. COMPONENT =    2.44256E-02         NORM =    2.10354E-03
 
  TOTAL INTEGRATED ELECTRONIC DENSITY
-    IN G-SPACE =                                     1.9999999999
-    IN R-SPACE =                                     1.9999999999
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
 
- (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.
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.11355483 A.U.
+ (K)                  KINETIC ENERGY =            1.15853626 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.48667158 A.U.
  (S)                           ESELF =            0.66490380 A.U.
- (R)                             ESR =            0.14497305 A.U.
- (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.04064388 A.U.
+ (R)                             ESR =            0.15567016 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.11134504 A.U.
  (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
- (X)     EXCHANGE-CORRELATION ENERGY =           -0.63585977 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.67407448 A.U.
 
  ****************************************************************
 
@@ -327,47 +294,48 @@
  ****************************************************************
  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
+ cpmd                 1        0.01      0.01      4.67      4.67
+ mdpt                 1        0.00      0.00      4.17      4.17
+ mdmain               1        0.00      0.00      4.17      4.17
+ forcedr             14        0.00      0.00      3.29      3.29
+ forces              14        0.00      0.00      3.29      3.29
+ forces_a            14        0.00      0.00      2.58      2.58
+ rscpot              14        0.00      0.00      2.58      2.58
+ vofrho              15        0.00      0.00      2.46      2.46
+ VOFRHOB             15        0.06      0.06      1.56      1.56
+ INVFFTN             46        1.47      1.47      1.47      1.47
+ FWFFTN              31        0.92      0.92      0.92      0.92
+ VOFRHOA             15        0.04      0.04      0.90      0.90
+ initrun              1        0.00      0.00      0.86      0.86
+ rinitwf              1        0.00      0.00      0.86      0.86
+ ATOMWF               1        0.00      0.00      0.86      0.86
+ xcener_new          15        0.06      0.06      0.83      0.83
+ vpsi                16        0.08      0.08      0.81      0.81
+ mikeu               15        0.77      0.77      0.77      0.77
+ rhoofr              14        0.10      0.10      0.46      0.46
+ ATRHO                1        0.36      0.36      0.41      0.41
+ rinit                1        0.00      0.00      0.27      0.27
+ rggen                1        0.01      0.01      0.27      0.27
  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
+ potfor              14        0.13      0.13      0.13      0.13
+ NUMPW                1        0.11      0.11      0.11      0.11
+ dist_ksmat           1        0.00      0.00      0.11      0.11
+ loadpa_b             1        0.11      0.11      0.11      0.11
+ RINFORCE             1        0.00      0.00      0.11      0.11
  FORMFN               1        0.10      0.10      0.10      0.10
+ loadpa_c             1        0.10      0.10      0.10      0.10
+ ppener              15        0.09      0.09      0.09      0.09
+ EICALC              15        0.05      0.05      0.05      0.05
  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
+ PUTPS                1        0.01      0.01      0.01      0.01
+ fftprp               1        0.01      0.01      0.01      0.01
+ PHFAC               14        0.01      0.01      0.01      0.01
+ ovlap               41        0.00      0.00      0.01      0.01
+ POSUPA              13        0.00      0.00      0.01      0.01
  ****************************************************************
 
-       CPU TIME :    0 HOURS  0 MINUTES 14.61 SECONDS     
-   ELAPSED TIME :    0 HOURS  0 MINUTES 14.61 SECONDS     
+       CPU TIME :    0 HOURS  0 MINUTES  4.68 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES  4.68 SECONDS     
  ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
 
- PROGRAM CPMD ENDED AT:   2016-07-26 14:09:10.292   
+ PROGRAM CPMD ENDED AT:   2016-07-28 13:15:20.318   
diff --git a/test/unittests/cpmd_4.1/md/sample/run.sh b/test/unittests/cpmd_4.1/md/sample/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/md/sample/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 9178139284edaf9b1b8e33e1cb9c20492eee514b..b8f032d214660f3ed394ae868f0d80f624e85f85 100644
--- a/test/unittests/cpmd_4.1/run_tests.py
+++ b/test/unittests/cpmd_4.1/run_tests.py
@@ -487,6 +487,26 @@ class TestMD(unittest.TestCase):
         self.assertTrue(np.array_equal(result[0, :], expected_start))
         self.assertTrue(np.array_equal(result[-1, :], expected_end))
 
+    def test_atom_forces(self):
+        result = self.results["atom_forces"]
+        expected_start = convert_unit(
+            np.array([
+                [0.15293653991241, -0.00036559789218, -0.00039617900820],
+                [-0.15293653991238, 0.00036559789217, 0.00039617900820],
+            ]),
+            "forceAu"
+        )
+        expected_end = convert_unit(
+            np.array([
+                [-0.03595092814462, -0.00079338139843, -0.00085974499854],
+                [0.03595092814462, 0.00079338139843, 0.00085974499854],
+            ]),
+            "forceAu"
+        )
+
+        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))
@@ -605,6 +625,65 @@ class TestMDTrajFormats(unittest.TestCase):
         self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.00001e-11))
         self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
 
+    def test_ftrajectory(self):
+        results = get_results("md/ftrajectory", "section_run")
+        positions = results["atom_positions"]
+        expected_start = convert_unit(
+            np.array([
+                [0.70201340784773, 0.00096620207776, 0.00104702184853],
+                [-0.70201340784773, -0.00096620207776, -0.00104702184853],
+            ]),
+            "bohr"
+        )
+        expected_end = convert_unit(
+            np.array([
+                [0.71530475161473, 0.00478536889215, 0.00518564998016],
+                [-0.71530475161473, -0.00478536889215, -0.00518564998016],
+            ]),
+            "bohr"
+        )
+        self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.00001e-11))
+        self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
+
+
+#===============================================================================
+class TestMDPrintSettings(unittest.TestCase):
+    """Test that the print settings are interpreted corrrectly.
+    """
+    def test_range(self):
+        """If a range is specified, then the trajectory/veocity/forces cannot
+        be read from the TRAJECTORY or FTRAJECTORY files. Only if a
+        TRAJEC.xyz/dcd file exists can the trajectory be read, because it is
+        not affected by range.
+        """
+        results = get_results("md/range", "section_run")
+        results["atom_positions"]
+        with self.assertRaises(LookupError):
+            results["atom_velocities"]
+        with self.assertRaises(LookupError):
+            results["atom_forces"]
+
+    def test_sample(self):
+        results = get_results("md/sample", "section_run")
+
+        # Seet that the pos, vel and forces are associated with the correct scc
+        sccs = results["section_single_configuration_calculation"]
+        systems = results["section_system"]
+
+        for i_scc, scc in sccs.items():
+            ref = scc["single_configuration_calculation_to_system_ref"][0]
+            system = systems[ref]
+            pos = system["atom_positions"]
+            vel = system["atom_velocities"]
+            forces = scc["atom_forces"]
+            if i_scc % 3 == 0:
+                self.assertNotEqual(pos, None)
+                self.assertNotEqual(vel, None)
+                self.assertNotEqual(forces, None)
+            else:
+                self.assertEqual(pos, None)
+                self.assertEqual(vel, None)
+                self.assertEqual(forces, None)
 
 # #===============================================================================
 # class TestErrors(unittest.TestCase):
@@ -1076,5 +1155,6 @@ if __name__ == '__main__':
     suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
     suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
     suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDTrajFormats))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
     alltests = unittest.TestSuite(suites)
     unittest.TextTestRunner(verbosity=0).run(alltests)