diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
new file mode 100644
index 0000000000000000000000000000000000000000..47b0eb483378cc01b85c4b6f2b36831ce3170024
--- /dev/null
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
@@ -0,0 +1,201 @@
+from nomadcore.simple_parser import SimpleMatcher as SM
+from nomadcore.baseclasses import MainHierarchicalParser
+from commonmatcher import CommonMatcher
+import cp2kparser.generic.configurationreading
+import cp2kparser.generic.csvparsing
+from nomadcore.caching_backend import CachingLevel
+import logging
+logger = logging.getLogger("nomad")
+
+
+#===============================================================================
+class CP2KMDParser(MainHierarchicalParser):
+ """Used to parse the CP2K calculation with run types:
+ -MD
+ -MOLECULAR_DYNAMICS
+ """
+ def __init__(self, file_path, parser_context):
+ """
+ """
+ super(CP2KMDParser, self).__init__(file_path, parser_context)
+ self.setup_common_matcher(CommonMatcher(parser_context))
+ self.traj_iterator = None
+
+ #=======================================================================
+ # Globally cached values
+ self.cache_service.add_cache_object("number_of_frames_in_sequence", 0)
+ self.cache_service.add_cache_object("frame_sequence_potential_energy", [])
+ self.cache_service.add_cache_object("frame_sequence_local_frames_ref", [])
+
+ #=======================================================================
+ # Cache levels
+ self.caching_level_for_metaname.update({
+ # 'x_cp2k_optimization_energy': CachingLevel.ForwardAndCache,
+ # 'x_cp2k_section_geometry_optimization_step': CachingLevel.ForwardAndCache,
+ # 'x_cp2k_section_quickstep_calculation': CachingLevel.ForwardAndCache,
+ # 'x_cp2k_section_geometry_optimization': CachingLevel.ForwardAndCache,
+ # 'x_cp2k_section_geometry_optimization_energy_reevaluation': CachingLevel.ForwardAndCache,
+ })
+
+ #=======================================================================
+ # SimpleMatchers
+ self.md = SM(
+ " MD\| Molecular Dynamics Protocol",
+ sections=["x_cp2k_section_md"],
+ subMatchers=[
+ SM( " MD\| Ensemble Type\s+(?P<x_cp2k_md_ensemble_type>{})".format(self.cm.regex_word)),
+ SM( " MD\| Number of Time Steps\s+(?P<x_cp2k_md_number_of_time_steps>{})".format(self.cm.regex_word)),
+ SM( " MD\| Time Step \[fs\]\s+(?P<x_cp2k_md_time_step__fs>{})".format(self.cm.regex_f)),
+ SM( " MD\| Temperature \[K\]\s+(?P<x_cp2k_md_temperature>{})".format(self.cm.regex_f)),
+ SM( " MD\| Temperature tolerance \[K\]\s+(?P<x_cp2k_md_temperature_tolerance>{})".format(self.cm.regex_f)),
+ SM( " MD\| Print MD information every\s+(?P<x_cp2k_md_print_frequency>{}) step(s)".format(self.cm.regex_i)),
+ SM( " MD\| File type Print frequency\[steps\] File names"),
+ SM( " MD\| Coordinates\s+(?P<x_cp2k_md_coordinates_print_frequency>{})\s+(?P<x_cp2k_md_coordinates_filename>{})".format(self.cm.regex_i, self.cm.regex_word)),
+ SM( " MD\| Velocities\s+(?P<x_cp2k_md_velocities_print_frequency>{})\s+(?P<x_cp2k_md_velocities_filename>{})".format(self.cm.regex_i, self.cm.regex_word)),
+ SM( " MD\| Energies\s+(?P<x_cp2k_md_energies_print_frequency>{})\s+(?P<x_cp2k_md_energies_filename>{})".format(self.cm.regex_i, self.cm.regex_word)),
+ SM( " MD\| Dump\s+(?P<x_cp2k_md_dump_print_frequency>{})\s+(?P<x_cp2k_md_dump_filename>{})".format(self.cm.regex_i, self.cm.regex_word)),
+ ]
+ )
+
+ # Compose root matcher according to the run type. This way the
+ # unnecessary regex parsers will not be compiled and searched. Saves
+ # computational time.
+ self.root_matcher = SM("",
+ forwardMatch=True,
+ sections=["section_run", "section_sampling_method"],
+ subMatchers=[
+ SM( "",
+ forwardMatch=True,
+ sections=["section_method"],
+ subMatchers=[
+ self.cm.header(),
+ self.cm.quickstep_header(),
+ ],
+ ),
+ self.md,
+ ]
+ )
+
+ #===========================================================================
+ # onClose triggers
+ def onClose_x_cp2k_section_geometry_optimization(self, backend, gIndex, section):
+
+ # Get the re-evaluated energy and add it to frame_sequence_potential_energy
+ energy = section.get_latest_value([
+ "x_cp2k_section_geometry_optimization_energy_reevaluation",
+ "x_cp2k_section_quickstep_calculation",
+ "x_cp2k_energy_total"]
+ )
+ if energy is not None:
+ self.cache_service["frame_sequence_potential_energy"].append(energy)
+
+ # Push values from cache
+ self.cache_service.push_array_values("frame_sequence_potential_energy")
+ self.cache_service.push_value("geometry_optimization_method")
+ self.backend.addValue("frame_sequence_to_sampling_ref", 0)
+
+ # Get the optimization convergence criteria from the last optimization
+ # step
+ section.add_latest_value([
+ "x_cp2k_section_geometry_optimization_step",
+ "x_cp2k_optimization_step_size_convergence_limit"],
+ "geometry_optimization_geometry_change",
+ )
+ section.add_latest_value([
+ "x_cp2k_section_geometry_optimization_step",
+ "x_cp2k_optimization_gradient_convergence_limit"],
+ "geometry_optimization_threshold_force",
+ )
+
+ # Push the information into single configuration and system
+ steps = section["x_cp2k_section_geometry_optimization_step"]
+ each = self.cache_service["each_geo_opt"]
+ add_last = False
+ add_last_setting = self.cache_service["traj_add_last"]
+ if add_last_setting == "NUMERIC" or add_last_setting == "SYMBOLIC":
+ add_last = True
+
+ # Push the trajectory
+ n_steps = len(steps) + 1
+ last_step = n_steps - 1
+ for i_step in range(n_steps):
+ singleId = backend.openSection("section_single_configuration_calculation")
+ systemId = backend.openSection("section_system")
+
+ if self.traj_iterator is not None:
+ if (i_step + 1) % each == 0 or (i_step == last_step and add_last):
+ try:
+ pos = next(self.traj_iterator)
+ except StopIteration:
+ logger.error("Could not get the next geometries from an external file. It seems that the number of optimization steps in the CP2K outpufile doesn't match the number of steps found in the external trajectory file.")
+ else:
+ backend.addArrayValues("atom_positions", pos, unit="angstrom")
+ backend.closeSection("section_system", systemId)
+ backend.closeSection("section_single_configuration_calculation", singleId)
+
+ self.cache_service.push_array_values("frame_sequence_local_frames_ref")
+ backend.addValue("number_of_frames_in_sequence", n_steps)
+
+ def onClose_section_sampling_method(self, backend, gIndex, section):
+ self.backend.addValue("sampling_method", "geometry_optimization")
+
+ def onClose_x_cp2k_section_geometry_optimization_step(self, backend, gIndex, section):
+ energy = section["x_cp2k_optimization_energy"]
+ if energy is not None:
+ self.cache_service["frame_sequence_potential_energy"].append(energy[0])
+
+ def onClose_section_method(self, backend, gIndex, section):
+ traj_file = self.file_service.get_file_by_id("trajectory")
+ traj_format = self.cache_service["trajectory_format"]
+ if traj_format is not None and traj_file is not None:
+
+ # Use special parsing for CP2K pdb files because they don't follow the proper syntax
+ if traj_format == "PDB":
+ self.traj_iterator = cp2kparser.generic.csvparsing.iread(traj_file, columns=[3, 4, 5], start="CRYST", end="END")
+ else:
+ try:
+ self.traj_iterator = cp2kparser.generic.configurationreading.iread(traj_file)
+ except ValueError:
+ pass
+
+ def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+ self.cache_service["frame_sequence_local_frames_ref"].append(gIndex)
+
+ #===========================================================================
+ # adHoc functions
+ def adHoc_geo_opt_converged(self):
+ """Called when the geometry optimization converged.
+ """
+ def wrapper(parser):
+ parser.backend.addValue("geometry_optimization_converged", True)
+ return wrapper
+
+ def adHoc_geo_opt_not_converged(self):
+ """Called when the geometry optimization did not converge.
+ """
+ def wrapper(parser):
+ parser.backend.addValue("geometry_optimization_converged", False)
+ return wrapper
+
+ def adHoc_conjugate_gradient(self):
+ """Called when conjugate gradient method is used.
+ """
+ def wrapper(parser):
+ self.cache_service["geometry_optimization_method"] = "conjugate_gradient"
+ return wrapper
+
+ def adHoc_bfgs(self):
+ """Called when conjugate gradient method is used.
+ """
+ def wrapper(parser):
+ self.cache_service["geometry_optimization_method"] = "bfgs"
+ return wrapper
+
+ # def adHoc_step(self):
+ # """Called when all the step information has been retrieved from the
+ # output file. Here further information is gathered from external files.
+ # """
+ # def wrapper(parser):
+ # self.cache_service["number_of_frames_in_sequence"] += 1
+
+ # return wrapper
diff --git a/parser/parser-cp2k/cp2kparser/versions/versionsetup.py b/parser/parser-cp2k/cp2kparser/versions/versionsetup.py
index 8c863437f654ffe97d4833a100a29c5b259162cc..6bbd36446678b2e1f49b59fbeea2c89f32578be9 100644
--- a/parser/parser-cp2k/cp2kparser/versions/versionsetup.py
+++ b/parser/parser-cp2k/cp2kparser/versions/versionsetup.py
@@ -29,6 +29,8 @@ def get_main_parser(version_id, run_type):
"WFN_OPT": "SinglePointParser",
"GEO_OPT": "GeoOptParser",
"GEOMETRY_OPTIMIZATION": "GeoOptParser",
+ "MD": "MDParser",
+ "MOLECULAR_DYNAMICS": "MDParser",
}
try:
parser = parser_map[run_type]
diff --git a/test/unittests/cp2k_2.6.2/md/nve/H2O-32-1.ener b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-1.ener
new file mode 100644
index 0000000000000000000000000000000000000000..74be0773456073a3d2af74b5045de239b29afad9
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-1.ener
@@ -0,0 +1,12 @@
+# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
+ 0 0.000000 0.007125335 300.000000000 -34.330396471 -34.323271136 0.000000000
+ 1 0.500000 0.006533348 275.075405378 -34.329778993 -34.323245645 5.596860174
+ 2 1.000000 0.005583688 235.091633019 -34.328790653 -34.323206964 2.152504481
+ 3 1.500000 0.004815598 202.752506973 -34.327998978 -34.323183380 2.176433628
+ 4 2.000000 0.004566544 192.266488819 -34.327754290 -34.323187747 2.145689724
+ 5 2.500000 0.004788928 201.629598676 -34.327997890 -34.323208962 2.183614561
+ 6 3.000000 0.005184860 218.299664775 -34.328412394 -34.323227533 2.156728805
+ 7 3.500000 0.005470470 230.324748558 -34.328704052 -34.323233583 1.372403022
+ 8 4.000000 0.005526692 232.691881533 -34.328757407 -34.323230715 2.158405874
+ 9 4.500000 0.005371243 226.146979313 -34.328598255 -34.323227013 2.157126734
+ 10 5.000000 0.005062914 213.165337396 -34.328287038 -34.323224123 2.141358878
diff --git a/test/unittests/cp2k_2.6.2/md/nve/H2O-32-pos-1.xyz b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..18f7a2e943fbf333eb7855aaab4b805e41bba811
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-pos-1.xyz
@@ -0,0 +1,88 @@
+ 6
+ i = 0, time = 0.000, E = -34.3303964710
+ O 2.2803980000 9.1465390000 5.0886960000
+ O 1.2517030000 2.4062610000 7.7699080000
+ H 1.7620190000 9.8204290000 5.5284540000
+ H 3.0959870000 9.1070880000 5.5881860000
+ H 0.5541290000 2.9826340000 8.0820240000
+ H 1.7712570000 2.9547790000 7.1821810000
+ 6
+ i = 1, time = 0.500, E = -34.3297789925
+ O 2.2807055575 9.1465838595 5.0883919888
+ O 1.2498929917 2.4074289284 7.7692382491
+ H 1.7550641677 9.8178358845 5.5212255966
+ H 3.1112981302 9.0969170746 5.5956143531
+ H 0.5663993495 2.9792400173 8.0854791515
+ H 1.7745194198 2.9517247311 7.1939396477
+ 6
+ i = 2, time = 1.000, E = -34.3287906528
+ O 2.2810938851 9.1465143736 5.0880057320
+ O 1.2481430886 2.4083371258 7.7685912598
+ H 1.7468317341 9.8169710643 5.5154127828
+ H 3.1265398790 9.0869161313 5.6032028662
+ H 0.5758344344 2.9781042647 8.0902773264
+ H 1.7797622574 2.9504835298 7.2036786282
+ 6
+ i = 3, time = 1.500, E = -34.3279989781
+ O 2.2816569948 9.1463220223 5.0875919643
+ O 1.2464808250 2.4089259514 7.7679581102
+ H 1.7376017910 9.8176768475 5.5110703534
+ H 3.1398366791 9.0773366634 5.6100676793
+ H 0.5816795339 2.9798971014 8.0968435085
+ H 1.7872918494 2.9513202206 7.2111353246
+ 6
+ i = 4, time = 2.000, E = -34.3277542904
+ O 2.2824536844 9.1460139717 5.0872014341
+ O 1.2449189507 2.4091830380 7.7673245034
+ H 1.7278297775 9.8195589149 5.5080907122
+ H 3.1497224743 9.0684159063 5.6155281103
+ H 0.5837476503 2.9848496112 8.1053394370
+ H 1.7970573968 2.9542015292 7.2164224211
+ 6
+ i = 5, time = 2.500, E = -34.3279978897
+ O 2.2835075421 9.1456102023 5.0868767781
+ O 1.2434524580 2.4091462088 7.7666758161
+ H 1.7181028654 9.8220570351 5.5062468114
+ H 3.1552105753 9.0603654046 5.6191356782
+ H 0.5824842170 2.9926888277 8.1156135109
+ H 1.8086404408 2.9588109314 7.2199843450
+ 6
+ i = 6, time = 3.000, E = -34.3284123938
+ O 2.2848116168 9.1451387997 5.0866494510
+ O 1.2420611951 2.4088940254 7.7660011551
+ H 1.7090732160 9.8245375564 5.5052476019
+ H 3.1557721856 9.0533599447 5.6206772705
+ H 0.5788535575 3.0026992793 8.1272265032
+ H 1.8213326965 2.9646247282 7.2224917951
+ 6
+ i = 7, time = 3.500, E = -34.3287040522
+ O 2.2863340532 9.1446310518 5.0865370925
+ O 1.2407164792 2.4085282817 7.7652951031
+ H 1.7013784598 9.8263832260 5.5047906840
+ H 3.1513029381 9.0475240318 5.6201716574
+ H 0.5741065883 3.0138823014 8.1395347678
+ H 1.8342810097 2.9710164962 7.2247109095
+ 6
+ i = 8, time = 4.000, E = -34.3287574070
+ O 2.2880225370 9.1441174852 5.0865411149
+ O 1.2393883154 2.4081553744 7.7645574288
+ H 1.6955650581 9.8270646411 5.5046034983
+ H 3.1421140712 9.0429166182 5.6178695663
+ H 0.5695320041 3.0251531775 8.1517995491
+ H 1.8466448643 2.9773546982 7.2273850117
+ 6
+ i = 9, time = 4.500, E = -34.3285982555
+ O 2.2898069785 9.1436252146 5.0866444773
+ O 1.2380505706 2.4078718032 7.7637918013
+ H 1.6920290647 9.8261894866 5.5044715741
+ H 3.1289538455 9.0395163855 5.6142598682
+ H 0.5662695747 3.0355160242 8.1632992842
+ H 1.8577079508 2.9830741256 7.2311516146
+ 6
+ i = 10, time = 5.000, E = -34.3282870379
+ O 2.2916014875 9.1431763260 5.0868100688
+ O 1.2366834078 2.4077552776 7.7630044423
+ H 1.6909790671 9.8235337924 5.5042564094
+ H 3.1130341664 9.0372111810 5.6100739746
+ H 0.5652070478 3.0441761067 8.1734257299
+ H 1.8669280879 2.9877213524 7.2364955946
diff --git a/test/unittests/cp2k_2.6.2/md/nve/H2O-32.inp b/test/unittests/cp2k_2.6.2/md/nve/H2O-32.inp
new file mode 100644
index 0000000000000000000000000000000000000000..f862367150a3b36a0237bb123a68a3384bf4d2d6
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/md/nve/H2O-32.inp
@@ -0,0 +1,61 @@
+&FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../BASIS_SET
+ POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
+ &MGRID
+ CUTOFF 200
+ REL_CUTOFF 30
+ &END MGRID
+ &QS
+ EPS_DEFAULT 1.0E-12
+ WF_INTERPOLATION PS
+ EXTRAPOLATION_ORDER 3
+ &END QS
+ &SCF
+ SCF_GUESS ATOMIC
+ &PRINT
+ &RESTART OFF
+ &END
+ &END
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL Pade
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC 9.8528 9.8528 9.8528
+ &END CELL
+ &COORD
+ O 2.280398 9.146539 5.088696
+ O 1.251703 2.406261 7.769908
+ H 1.762019 9.820429 5.528454
+ H 3.095987 9.107088 5.588186
+ H 0.554129 2.982634 8.082024
+ H 1.771257 2.954779 7.182181
+ &END COORD
+ &KIND H
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &END KIND
+ &KIND O
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q6
+ &END KIND
+ &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+ PROJECT H2O-32
+ RUN_TYPE MD
+ PRINT_LEVEL MEDIUM
+&END GLOBAL
+&MOTION
+ &MD
+ ENSEMBLE NVE
+ STEPS 10
+ TIMESTEP 0.5
+ TEMPERATURE 300.0
+ &END MD
+&END MOTION
diff --git a/test/unittests/cp2k_2.6.2/md/nve/unittest.out b/test/unittests/cp2k_2.6.2/md/nve/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..847d63775fc9824055f5e0b247e0cf38b4ddf055
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/md/nve/unittest.out
@@ -0,0 +1,2476 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-06-06 16:10:16.909
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 12281
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/md/nve
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name H2O-32.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name H2O-32
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type MD
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level MEDIUM
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070360 8070360 8070360 8070360
+ MEMORY| MemFree 1746740 1746740 1746740 1746740
+ MEMORY| Buffers 949116 949116 949116 949116
+ MEMORY| Cached 2345284 2345284 2345284 2345284
+ MEMORY| Slab 532456 532456 532456 532456
+ MEMORY| SReclaimable 491668 491668 491668 491668
+ MEMORY| MemLikelyFree 5532808 5532808 5532808 5532808
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 956.487
+ CELL_TOP| Vector a [angstrom 9.853 0.000 0.000 |a| = 9.853
+ CELL_TOP| Vector b [angstrom 0.000 9.853 0.000 |b| = 9.853
+ CELL_TOP| Vector c [angstrom 0.000 0.000 9.853 |c| = 9.853
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 956.487
+ CELL| Vector a [angstrom]: 9.853 0.000 0.000 |a| = 9.853
+ CELL| Vector b [angstrom]: 0.000 9.853 0.000 |b| = 9.853
+ CELL| Vector c [angstrom]: 0.000 0.000 9.853 |c| = 9.853
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 956.487
+ CELL_REF| Vector a [angstrom 9.853 0.000 0.000 |a| = 9.853
+ CELL_REF| Vector b [angstrom 0.000 9.853 0.000 |b| = 9.853
+ CELL_REF| Vector c [angstrom 0.000 0.000 9.853 |c| = 9.853
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 100.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 100.0
+ QS| 2) grid level 33.3
+ QS| 3) grid level 11.1
+ QS| 4) grid level 3.7
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 15.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-14
+ QS| eps_rho_gspace: 1.0E-12
+ QS| eps_rho_rspace: 1.0E-12
+ QS| eps_gvg_rspace: 1.0E-06
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-08
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: O Number of atoms: 2
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 2s 8.304404 0.526521
+ 2.457945 -0.055011
+ 0.759736 -0.404341
+ 0.213639 -0.086026
+
+ 1 2 3s 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.223960
+
+ 1 3 3px 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+ 1 3 3py 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+ 1 3 3pz 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+
+ 1 4 4px 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+ 1 4 4py 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+ 1 4 4pz 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+
+ 2 1 3dx2 0.800000 1.113825
+ 2 1 3dxy 0.800000 1.929201
+ 2 1 3dxz 0.800000 1.929201
+ 2 1 3dy2 0.800000 1.113825
+ 2 1 3dyz 0.800000 1.929201
+ 2 1 3dz2 0.800000 1.113825
+
+ Potential information for GTH-PADE-q6
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 8.154466
+ Electronic configuration (s p d ...): 2 4
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.247621 -16.580318 2.395701
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.221786 18.266917
+ 1 0.256829
+
+ 2. Atomic kind: H Number of atoms: 4
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 3
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 5
+ Number of spherical basis functions: 5
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 8.374435 -0.083834
+ 1.805868 -0.155208
+ 0.485253 -0.104875
+ 0.165824 -0.128813
+
+ 1 2 2s 8.374435 0.000000
+ 1.805868 0.000000
+ 0.485253 0.000000
+ 0.165824 0.185202
+
+ 2 1 2px 0.700000 0.912668
+ 2 1 2py 0.700000 0.912668
+ 2 1 2pz 0.700000 0.912668
+
+ Potential information for GTH-PADE-q1
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 12.500000
+ Electronic configuration (s p d ...): 1
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.200000 -4.180237 0.725075
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 2
+ - Atoms: 6
+ - Shell sets: 12
+ - Shells: 22
+ - Primitive Cartesian functions: 30
+ - Cartesian basis functions: 48
+ - Spherical basis functions: 46
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 2
+ - Non-local part of the GTH pseudopotential: 0
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 O 8 2.280398 9.146539 5.088696 6.00 15.9994
+ 2 1 O 8 1.251703 2.406261 7.769908 6.00 15.9994
+ 3 2 H 1 1.762019 9.820429 5.528454 1.00 1.0079
+ 4 2 H 1 3.095987 9.107088 5.588186 1.00 1.0079
+ 5 2 H 1 0.554129 2.982634 8.082024 1.00 1.0079
+ 6 2 H 1 1.771257 2.954779 7.182181 1.00 1.0079
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 50
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-05
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 100.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -45 44 Points: 90
+ PW_GRID| Bounds 2 -45 44 Points: 90
+ PW_GRID| Bounds 3 -45 44 Points: 90
+ PW_GRID| Volume element (a.u.^3) 0.8854E-02 Volume (a.u.^3) 6454.6933
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 33.3
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -27 26 Points: 54
+ PW_GRID| Bounds 2 -27 26 Points: 54
+ PW_GRID| Bounds 3 -27 26 Points: 54
+ PW_GRID| Volume element (a.u.^3) 0.4099E-01 Volume (a.u.^3) 6454.6933
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 11.1
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -13 13 Points: 27
+ PW_GRID| Bounds 2 -13 13 Points: 27
+ PW_GRID| Bounds 3 -13 13 Points: 27
+ PW_GRID| Volume element (a.u.^3) 0.3279 Volume (a.u.^3) 6454.6933
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 3.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -9 8 Points: 18
+ PW_GRID| Bounds 2 -9 8 Points: 18
+ PW_GRID| Bounds 3 -9 8 Points: 18
+ PW_GRID| Volume element (a.u.^3) 1.107 Volume (a.u.^3) 6454.6933
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -45 44 Points: 90
+ RS_GRID| Bounds 2 -45 44 Points: 90
+ RS_GRID| Bounds 3 -45 44 Points: 90
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -27 26 Points: 54
+ RS_GRID| Bounds 2 -27 26 Points: 54
+ RS_GRID| Bounds 3 -27 26 Points: 54
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -13 13 Points: 27
+ RS_GRID| Bounds 2 -13 13 Points: 27
+ RS_GRID| Bounds 3 -13 13 Points: 27
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -9 8 Points: 18
+ RS_GRID| Bounds 2 -9 8 Points: 18
+ RS_GRID| Bounds 3 -9 8 Points: 18
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 6 -1
+ Sum 6 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 6 -1
+ Sum 6 -1
+
+ MD| Molecular Dynamics Protocol
+ MD| Ensemble Type NVE
+ MD| Number of Time Steps 10
+ MD| Time Step [fs] 0.50
+ MD| Temperature [K] 300.00
+ MD| Temperature tolerance [K] 0.00
+ MD| Print MD information every 1 step(s)
+ MD| File type Print frequency[steps] File names
+ MD| Coordinates 1 H2O-32-pos-1.xyz
+ MD| Velocities 1 H2O-32-vel-1.xyz
+ MD| Energies 1 H2O-32-1.ener
+ MD| Dump 20 H2O-32-1.restart
+
+ ROT| Rotational Analysis Info
+ ROT| Principal axes and moments of inertia in atomic units:
+ ROT| 1 2 3
+ ROT| EIGENVALUES 0.176891422E+05 0.311778776E+07 0.312664946E+07
+ ROT| X -0.144517578 0.888853595 0.434803354
+ ROT| Y -0.922146151 -0.280330864 0.266572848
+ ROT| Z 0.358833034 -0.362427777 0.860165658
+ ROT| Numer of Rotovibrational vectors: 6
+
+ Calculation of degrees of freedom
+ Number of atoms: 6
+ Number of Intramolecular constraints: 0
+ Number of Intermolecular constraints: 0
+ Invariants(translation + rotations): 3
+ Degrees of freedom: 15
+
+
+ Restraints Information
+ Number of Intramolecular restraints: 0
+ Number of Intermolecular restraints: 0
+ ************************** Velocities initialization **************************
+ Initial Temperature 300.00 K
+ COM velocity: 0.000000000000 -0.000000000000 -0.000000000000
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 42
+ Total number of matrix elements: 2410
+ Average number of particle pairs: 42
+ Maximum number of particle pairs: 42
+ Average number of matrix element: 2410
+ Maximum number of matrix elements: 2410
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: O
+
+ Electronic structure
+ Total number of core electrons 2.00
+ Total number of valence electrons 6.00
+ Total number of electrons 8.00
+ Multiplicity not specified
+ S [ 2.00] 2.00
+ P 4.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 1.68085 -14.857481728656
+ 2 2.15642 -14.936142370053
+ 3 0.890654E-01 -15.701381433081
+ 4 0.300038E-02 -15.702655347039
+ 5 0.124050E-02 -15.702656532555
+ 6 0.771851E-03 -15.702656682204
+ 7 0.254544E-04 -15.702656776553
+ 8 0.154783E-06 -15.702656776662
+
+ Energy components [Hartree] Total Energy :: -15.702656776662
+ Band Energy :: -2.982159100248
+ Kinetic Energy :: 11.942300538966
+ Potential Energy :: -27.644957315628
+ Virial (-V/T) :: 2.314877039430
+ Core Energy :: -26.240316547129
+ XC Energy :: -3.168822356033
+ Coulomb Energy :: 13.706482126500
+ Total Pseudopotential Energy :: -38.217120617695
+ Local Pseudopotential Energy :: -39.522374145046
+ Nonlocal Pseudopotential Energy :: 1.305253527351
+ Confinement :: 0.345035316001
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.854038 -23.239548
+
+ 1 1 4.000 -0.318521 -8.667395
+
+
+ Guess for atomic kind: H
+
+ Electronic structure
+ Total number of core electrons 0.00
+ Total number of valence electrons 1.00
+ Total number of electrons 1.00
+ Multiplicity not specified
+ S 1.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.316011E-02 -0.422390558413
+ 2 0.333152E-03 -0.422399635530
+ 3 0.114302E-06 -0.422399737491
+
+ Energy components [Hartree] Total Energy :: -0.422399737491
+ Band Energy :: -0.193019372217
+ Kinetic Energy :: 0.475009752129
+ Potential Energy :: -0.897409489620
+ Virial (-V/T) :: 1.889244348347
+ Core Energy :: -0.478923189740
+ XC Energy :: -0.248206713182
+ Coulomb Energy :: 0.304730165431
+ Total Pseudopotential Energy :: -0.971460622099
+ Local Pseudopotential Energy :: -0.971460622099
+ Nonlocal Pseudopotential Energy :: 0.000000000000
+ Confinement :: 0.175276802303
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 1.000 -0.193019 -5.252324
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 16 16.000 1.000
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002170 -0.0000002170
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000001637
+ Total charge density g-space grids: -0.0000001637
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 1.05352258 -34.0188901133 -3.40E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002783 -0.0000002783
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002249
+ Total charge density g-space grids: -0.0000002249
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.62083394 -34.1458289065 -1.27E-01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002918 -0.0000002918
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002385
+ Total charge density g-space grids: -0.0000002385
+
+ 3 P_Mix/Diag. 0.40E+00 0.3 0.37286315 -34.2212938321 -7.55E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003015 -0.0000003015
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002482
+ Total charge density g-space grids: -0.0000002482
+
+ 4 P_Mix/Diag. 0.40E+00 0.3 0.22179103 -34.2654647104 -4.42E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003071 -0.0000003071
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002537
+ Total charge density g-space grids: -0.0000002537
+
+ 5 P_Mix/Diag. 0.40E+00 0.3 0.13209640 -34.2916072186 -2.61E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003104 -0.0000003104
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002571
+ Total charge density g-space grids: -0.0000002571
+
+ 6 P_Mix/Diag. 0.40E+00 0.3 0.07865708 -34.3071779376 -1.56E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003124 -0.0000003124
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002590
+ Total charge density g-space grids: -0.0000002590
+
+ 7 DIIS/Diag. 0.72E-03 0.3 0.04636610 -34.3164833578 -9.31E-03
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003151 -0.0000003151
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+ 8 DIIS/Diag. 0.20E-04 0.3 0.00009762 -34.3303964698 -1.39E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003152 -0.0000003152
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+ 9 DIIS/Diag. 0.49E-05 0.3 0.00001488 -34.3303964709 -1.14E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003151 -0.0000003151
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+ 10 DIIS/Diag. 0.52E-05 0.3 0.00000662 -34.3303964709 -1.92E-11
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -16.0000003151 -0.0000003151
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+ Overlap energy of the core charge distribution: 0.00000017581306
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.75907029299670
+ Hartree energy: 35.86422520296517
+ Exchange-correlation energy: -8.28791105089043
+
+ Total energy: -34.33039647094518
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.632241 -0.632241
+ 2 O 1 6.631909 -0.631909
+ 3 H 2 0.683116 0.316884
+ 4 H 2 0.688086 0.311914
+ 5 H 2 0.680282 0.319718
+ 6 H 2 0.684365 0.315635
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.553 -0.553
+ 2 O 1 6.000 6.549 -0.549
+ 3 H 2 1.000 0.726 0.274
+ 4 H 2 1.000 0.726 0.274
+ 5 H 2 1.000 0.722 0.278
+ 6 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003152 -0.0000003152
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.330396470966519
+
+
+ MD_ENERGIES| Initialization proceeding
+
+
+ ******************************** GO CP2K GO! **********************************
+ INITIAL POTENTIAL ENERGY[hartree] = -0.343303964710E+02
+ INITIAL KINETIC ENERGY[hartree] = 0.712533452240E-02
+ INITIAL TEMPERATURE[K] = 300.000
+ INITIAL VOLUME[bohr^3] = 0.645469325907E+04
+ INITIAL CELL LNTHS[bohr] = 0.1861909E+02 0.1861909E+02 0.1861909E+02
+ INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
+ ******************************** GO CP2K GO! **********************************
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 42
+ Total number of matrix elements: 2410
+ Average number of particle pairs: 42
+ Maximum number of particle pairs: 42
+ Average number of matrix element: 2410
+ Maximum number of matrix elements: 2410
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002766 -0.0000002766
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002250
+ Total charge density g-space grids: -0.0000002250
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.02774880 -34.3296113933 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002734 -0.0000002734
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002218
+ Total charge density g-space grids: -0.0000002218
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.01951991 -34.3296787431 -6.73E-05
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002744 -0.0000002744
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002228
+ Total charge density g-space grids: -0.0000002228
+
+ 3 DIIS/Diag. 0.49E-03 0.3 0.01031306 -34.3297192958 -4.06E-05
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002751 -0.0000002751
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002235
+ Total charge density g-space grids: -0.0000002235
+
+ 4 DIIS/Diag. 0.53E-03 0.3 0.00066613 -34.3297788448 -5.95E-05
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002751 -0.0000002751
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002235
+ Total charge density g-space grids: -0.0000002235
+
+ 5 DIIS/Diag. 0.98E-03 0.3 0.00064127 -34.3297784568 3.88E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002751 -0.0000002751
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002235
+ Total charge density g-space grids: -0.0000002235
+
+ 6 DIIS/Diag. 0.54E-03 0.3 0.00079721 -34.3297788111 -3.54E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002752 -0.0000002752
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002236
+ Total charge density g-space grids: -0.0000002236
+
+ 7 DIIS/Diag. 0.15E-04 0.3 0.00001586 -34.3297789923 -1.81E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002752 -0.0000002752
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002236
+ Total charge density g-space grids: -0.0000002236
+
+ 8 DIIS/Diag. 0.28E-05 0.3 0.00000552 -34.3297789925 -1.72E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -16.0000002752 -0.0000002752
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002236
+ Total charge density g-space grids: -0.0000002236
+
+ Overlap energy of the core charge distribution: 0.00000019249220
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.76511274578137
+ Hartree energy: 35.86024116760368
+ Exchange-correlation energy: -8.28935200655925
+
+ Total energy: -34.32977899251168
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.635017 -0.635017
+ 2 O 1 6.631140 -0.631140
+ 3 H 2 0.681075 0.318925
+ 4 H 2 0.687237 0.312763
+ 5 H 2 0.680777 0.319223
+ 6 H 2 0.684755 0.315245
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.556 -0.556
+ 2 O 1 6.000 6.547 -0.547
+ 3 H 2 1.000 0.727 0.273
+ 4 H 2 1.000 0.722 0.278
+ 5 H 2 1.000 0.723 0.277
+ 6 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002752 -0.0000002752
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002236
+ Total charge density g-space grids: -0.0000002236
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.329778992517717
+
+
+ Centre of mass motion (COM): x = 0.0000001465
+ y = 0.0000001396
+ z = -0.0000001680
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 1
+ TIME [fs] = 0.500000
+ CONSERVED QUANTITY [hartree] = -0.343232456449E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 5.60 5.60
+ ENERGY DRIFT PER ATOM [K] = 0.134159668266E+01 0.000000000000E+00
+ POTENTIAL ENERGY[hartree] = -0.343297789925E+02 -0.343297789925E+02
+ KINETIC ENERGY [hartree] = 0.653334760734E-02 0.653334760734E-02
+ TEMPERATURE [K] = 275.075 275.075
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002333 -0.0000002333
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001844
+ Total charge density g-space grids: -0.0000001844
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00659104 -34.3287800283 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002336 -0.0000002336
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001848
+ Total charge density g-space grids: -0.0000001848
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00501583 -34.3287842906 -4.26E-06
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002335 -0.0000002335
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001847
+ Total charge density g-space grids: -0.0000001847
+
+ 3 DIIS/Diag. 0.21E-03 0.3 0.00258674 -34.3287868703 -2.58E-06
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ 4 DIIS/Diag. 0.19E-03 0.3 0.00030267 -34.3287906412 -3.77E-06
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ 5 DIIS/Diag. 0.48E-03 0.3 0.00029891 -34.3287905806 6.06E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ 6 DIIS/Diag. 0.23E-03 0.3 0.00022635 -34.3287906377 -5.71E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ 7 DIIS/Diag. 0.59E-05 0.3 0.00000475 -34.3287906527 -1.50E-08
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ Overlap energy of the core charge distribution: 0.00000020623838
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.75507690270124
+ Hartree energy: 35.86807754887056
+ Exchange-correlation energy: -8.28616421871344
+
+ Total energy: -34.32879065273292
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.637717 -0.637717
+ 2 O 1 6.630730 -0.630730
+ 3 H 2 0.679065 0.320935
+ 4 H 2 0.686456 0.313544
+ 5 H 2 0.681086 0.318914
+ 6 H 2 0.684946 0.315054
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.559 -0.559
+ 2 O 1 6.000 6.546 -0.546
+ 3 H 2 1.000 0.727 0.273
+ 4 H 2 1.000 0.719 0.281
+ 5 H 2 1.000 0.725 0.275
+ 6 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328790652750705
+
+
+ Centre of mass motion (COM): x = 0.0000000879
+ y = 0.0000001530
+ z = -0.0000002060
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 2
+ TIME [fs] = 1.000000
+ CONSERVED QUANTITY [hartree] = -0.343232069643E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 2.15 3.87
+ ENERGY DRIFT PER ATOM [K] = 0.337732155597E+01 0.168866077799E+01
+ POTENTIAL ENERGY[hartree] = -0.343287906528E+02 -0.343292848226E+02
+ KINETIC ENERGY [hartree] = 0.558368842891E-02 0.605851801813E-02
+ TEMPERATURE [K] = 235.092 255.084
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001880 -0.0000001880
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001460
+ Total charge density g-space grids: -0.0000001460
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00332546 -34.3279972475 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001884 -0.0000001884
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001464
+ Total charge density g-space grids: -0.0000001464
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00240315 -34.3279979326 -6.85E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001883 -0.0000001883
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001463
+ Total charge density g-space grids: -0.0000001463
+
+ 3 DIIS/Diag. 0.62E-04 0.3 0.00124895 -34.3279983557 -4.23E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ 4 DIIS/Diag. 0.59E-04 0.3 0.00004296 -34.3279989764 -6.21E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ 5 DIIS/Diag. 0.88E-04 0.3 0.00008885 -34.3279989742 2.24E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ 6 DIIS/Diag. 0.29E-04 0.3 0.00003858 -34.3279989776 -3.38E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ 7 DIIS/Diag. 0.37E-05 0.3 0.00000381 -34.3279989781 -5.34E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ Overlap energy of the core charge distribution: 0.00000020003836
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.72887667508554
+ Hartree energy: 35.88737086277405
+ Exchange-correlation energy: -8.27846562416591
+
+ Total energy: -34.32799897809764
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.640245 -0.640245
+ 2 O 1 6.631005 -0.631005
+ 3 H 2 0.677218 0.322782
+ 4 H 2 0.685709 0.314291
+ 5 H 2 0.681014 0.318986
+ 6 H 2 0.684809 0.315191
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 O 1 6.000 6.546 -0.546
+ 3 H 2 1.000 0.726 0.274
+ 4 H 2 1.000 0.717 0.283
+ 5 H 2 1.000 0.725 0.275
+ 6 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.327998978110351
+
+
+ Centre of mass motion (COM): x = -0.0000002613
+ y = 0.0000000452
+ z = -0.0000000838
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 3
+ TIME [fs] = 1.500000
+ CONSERVED QUANTITY [hartree] = -0.343231833800E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 2.18 3.31
+ ENERGY DRIFT PER ATOM [K] = 0.461854413432E+01 0.266528856343E+01
+ POTENTIAL ENERGY[hartree] = -0.343279989781E+02 -0.343288562078E+02
+ KINETIC ENERGY [hartree] = 0.481559812479E-02 0.564421138702E-02
+ TEMPERATURE [K] = 202.753 237.640
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001388 -0.0000001388
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00128263 -34.3277537893 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001386 -0.0000001386
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001145
+ Total charge density g-space grids: -0.0000001145
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00110377 -34.3277539868 -1.98E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001146
+ Total charge density g-space grids: -0.0000001146
+
+ 3 DIIS/Diag. 0.42E-04 0.3 0.00056487 -34.3277541096 -1.23E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 4 DIIS/Diag. 0.35E-04 0.3 0.00007055 -34.3277542899 -1.80E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 5 DIIS/Diag. 0.97E-04 0.3 0.00008362 -34.3277542872 2.72E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 6 DIIS/Diag. 0.30E-04 0.3 0.00003299 -34.3277542901 -2.88E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 7 DIIS/Diag. 0.26E-05 0.3 0.00000185 -34.3277542904 -2.89E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ Overlap energy of the core charge distribution: 0.00000016963001
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.68911260163325
+ Hartree energy: 35.91597679859386
+ Exchange-correlation energy: -8.26706276841986
+
+ Total energy: -34.32775429039241
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.642547 -0.642547
+ 2 O 1 6.632027 -0.632027
+ 3 H 2 0.675642 0.324358
+ 4 H 2 0.684937 0.315063
+ 5 H 2 0.680513 0.319487
+ 6 H 2 0.684334 0.315666
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.565 -0.565
+ 2 O 1 6.000 6.547 -0.547
+ 3 H 2 1.000 0.725 0.275
+ 4 H 2 1.000 0.715 0.285
+ 5 H 2 1.000 0.724 0.276
+ 6 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.327754290395617
+
+
+ Centre of mass motion (COM): x = -0.0000008538
+ y = -0.0000001424
+ z = 0.0000002004
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 4
+ TIME [fs] = 2.000000
+ CONSERVED QUANTITY [hartree] = -0.343231877469E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 2.15 3.02
+ ENERGY DRIFT PER ATOM [K] = 0.438871760285E+01 0.309614582329E+01
+ POTENTIAL ENERGY[hartree] = -0.343277542904E+02 -0.343285807284E+02
+ KINETIC ENERGY [hartree] = 0.456654350095E-02 0.537479441550E-02
+ TEMPERATURE [K] = 192.266 226.297
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000862 -0.0000000862
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000885
+ Total charge density g-space grids: -0.0000000885
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00145705 -34.3279973504 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000860 -0.0000000860
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000882
+ Total charge density g-space grids: -0.0000000882
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00127793 -34.3279975608 -2.10E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000860 -0.0000000860
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 3 DIIS/Diag. 0.46E-04 0.3 0.00065443 -34.3279976937 -1.33E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 4 DIIS/Diag. 0.37E-04 0.3 0.00007665 -34.3279978892 -1.95E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 5 DIIS/Diag. 0.10E-03 0.3 0.00008942 -34.3279978864 2.80E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 6 DIIS/Diag. 0.33E-04 0.3 0.00003834 -34.3279978893 -2.94E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 7 DIIS/Diag. 0.27E-05 0.3 0.00000194 -34.3279978897 -3.35E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ Overlap energy of the core charge distribution: 0.00000012679646
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.64083925644905
+ Hartree energy: 35.95033978458972
+ Exchange-correlation energy: -8.25339596567451
+
+ Total energy: -34.32799788966895
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.644587 -0.644587
+ 2 O 1 6.633556 -0.633556
+ 3 H 2 0.674409 0.325591
+ 4 H 2 0.684100 0.315900
+ 5 H 2 0.679718 0.320282
+ 6 H 2 0.683629 0.316371
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.568 -0.568
+ 2 O 1 6.000 6.549 -0.549
+ 3 H 2 1.000 0.723 0.277
+ 4 H 2 1.000 0.714 0.286
+ 5 H 2 1.000 0.723 0.277
+ 6 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.327997889672346
+
+
+ Centre of mass motion (COM): x = -0.0000016106
+ y = -0.0000003631
+ z = 0.0000006325
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 5
+ TIME [fs] = 2.500000
+ CONSERVED QUANTITY [hartree] = -0.343232089619E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 2.18 2.85
+ ENERGY DRIFT PER ATOM [K] = 0.327219228389E+01 0.313135511541E+01
+ POTENTIAL ENERGY[hartree] = -0.343279978897E+02 -0.343284641607E+02
+ KINETIC ENERGY [hartree] = 0.478892780061E-02 0.525762109252E-02
+ TEMPERATURE [K] = 201.630 221.363
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000327 -0.0000000327
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000581
+ Total charge density g-space grids: -0.0000000581
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00123890 -34.3284120683 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000578
+ Total charge density g-space grids: -0.0000000578
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00102669 -34.3284121956 -1.27E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 3 DIIS/Diag. 0.36E-04 0.3 0.00052615 -34.3284122757 -8.01E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 4 DIIS/Diag. 0.29E-04 0.3 0.00004993 -34.3284123935 -1.18E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 5 DIIS/Diag. 0.71E-04 0.3 0.00005985 -34.3284123921 1.38E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 6 DIIS/Diag. 0.26E-04 0.3 0.00003039 -34.3284123935 -1.46E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 7 DIIS/Diag. 0.21E-05 0.3 0.00000154 -34.3284123938 -2.18E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ Overlap energy of the core charge distribution: 0.00000008723216
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.59111064373451
+ Hartree energy: 35.98565017274408
+ Exchange-correlation energy: -8.23939220564286
+
+ Total energy: -34.32841239376179
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.646337 -0.646337
+ 2 O 1 6.635184 -0.635184
+ 3 H 2 0.673548 0.326452
+ 4 H 2 0.683190 0.316810
+ 5 H 2 0.678878 0.321122
+ 6 H 2 0.682862 0.317138
+ # Total charge 16.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.569 -0.569
+ 2 O 1 6.000 6.553 -0.553
+ 3 H 2 1.000 0.721 0.279
+ 4 H 2 1.000 0.714 0.286
+ 5 H 2 1.000 0.721 0.279
+ 6 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328412393763912
+
+
+ Centre of mass motion (COM): x = -0.0000024706
+ y = -0.0000005973
+ z = 0.0000011754
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 6
+ TIME [fs] = 3.000000
+ CONSERVED QUANTITY [hartree] = -0.343232275333E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 2.16 2.74
+ ENERGY DRIFT PER ATOM [K] = 0.229479431301E+01 0.299192831501E+01
+ POTENTIAL ENERGY[hartree] = -0.343284123938E+02 -0.343284555329E+02
+ KINETIC ENERGY [hartree] = 0.518486045882E-02 0.524549432024E-02
+ TEMPERATURE [K] = 218.300 220.853
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999802 0.0000000198
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000171
+ Total charge density g-space grids: -0.0000000171
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00073750 -34.3287039410 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00050282 -34.3287039857 -4.47E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+ 3 DIIS/Diag. 0.18E-04 0.3 0.00026074 -34.3287040127 -2.70E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+ 4 DIIS/Diag. 0.15E-04 0.3 0.00000617 -34.3287040522 -3.95E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+ Overlap energy of the core charge distribution: 0.00000005921810
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.54730077591877
+ Hartree energy: 36.01683985530930
+ Exchange-correlation energy: -8.22706365078373
+
+ Total energy: -34.32870405216723
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.647753 -0.647753
+ 2 O 1 6.636537 -0.636537
+ 3 H 2 0.673059 0.326941
+ 4 H 2 0.682245 0.317755
+ 5 H 2 0.678218 0.321782
+ 6 H 2 0.682188 0.317812
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 O 1 6.000 6.556 -0.556
+ 3 H 2 1.000 0.720 0.280
+ 4 H 2 1.000 0.715 0.285
+ 5 H 2 1.000 0.719 0.281
+ 6 H 2 1.000 0.720 0.280
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328704052235857
+
+
+ Centre of mass motion (COM): x = -0.0000033696
+ y = -0.0000008554
+ z = 0.0000017621
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 7
+ TIME [fs] = 3.500000
+ CONSERVED QUANTITY [hartree] = -0.343232335826E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.37 2.54
+ ENERGY DRIFT PER ATOM [K] = 0.197642382700E+01 0.284685624529E+01
+ POTENTIAL ENERGY[hartree] = -0.343287040522E+02 -0.343284910356E+02
+ KINETIC ENERGY [hartree] = 0.547046960753E-02 0.527763364699E-02
+ TEMPERATURE [K] = 230.325 222.206
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00064355 -34.3287573478 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00042804 -34.3287573711 -2.33E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 3 DIIS/Diag. 0.12E-04 0.3 0.00022093 -34.3287573856 -1.45E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 4 DIIS/Diag. 0.11E-04 0.3 0.00002113 -34.3287574069 -2.13E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 5 DIIS/Diag. 0.23E-04 0.3 0.00002078 -34.3287574067 2.15E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 6 DIIS/Diag. 0.11E-04 0.3 0.00001782 -34.3287574069 -2.07E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 7 DIIS/Diag. 0.26E-06 0.3 0.00000029 -34.3287574070 -6.01E-11
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ Overlap energy of the core charge distribution: 0.00000004339017
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.51569466630500
+ Hartree energy: 36.03947114094336
+ Exchange-correlation energy: -8.21814216580568
+
+ Total energy: -34.32875740699683
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.648757 -0.648757
+ 2 O 1 6.637429 -0.637429
+ 3 H 2 0.672916 0.327084
+ 4 H 2 0.681363 0.318637
+ 5 H 2 0.677842 0.322158
+ 6 H 2 0.681693 0.318307
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 O 1 6.000 6.559 -0.559
+ 3 H 2 1.000 0.718 0.282
+ 4 H 2 1.000 0.716 0.284
+ 5 H 2 1.000 0.717 0.283
+ 6 H 2 1.000 0.719 0.281
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328757406996914
+
+
+ Centre of mass motion (COM): x = -0.0000042179
+ y = -0.0000011465
+ z = 0.0000023227
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 8
+ TIME [fs] = 4.000000
+ CONSERVED QUANTITY [hartree] = -0.343232307153E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 2.16 2.49
+ ENERGY DRIFT PER ATOM [K] = 0.212732656553E+01 0.275691503532E+01
+ POTENTIAL ENERGY[hartree] = -0.343287574070E+02 -0.343285243321E+02
+ KINETIC ENERGY [hartree] = 0.552669165523E-02 0.530876589802E-02
+ TEMPERATURE [K] = 232.692 223.516
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000846
+ Total charge density g-space grids: 0.0000000846
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00082543 -34.3285981290 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000846
+ Total charge density g-space grids: 0.0000000846
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00056358 -34.3285981776 -4.86E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000846
+ Total charge density g-space grids: 0.0000000846
+
+ 3 DIIS/Diag. 0.26E-04 0.3 0.00028742 -34.3285982090 -3.15E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ 4 DIIS/Diag. 0.17E-04 0.3 0.00002488 -34.3285982554 -4.63E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ 5 DIIS/Diag. 0.33E-04 0.3 0.00002459 -34.3285982550 3.82E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ 6 DIIS/Diag. 0.18E-04 0.3 0.00002802 -34.3285982553 -3.70E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ 7 DIIS/Diag. 0.76E-06 0.3 0.00000061 -34.3285982555 -1.47E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ Overlap energy of the core charge distribution: 0.00000003794181
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.50050669446433
+ Hartree energy: 36.05048715422972
+ Exchange-correlation energy: -8.21381105030031
+
+ Total energy: -34.32859825549413
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.649229 -0.649229
+ 2 O 1 6.637842 -0.637842
+ 3 H 2 0.673092 0.326908
+ 4 H 2 0.680685 0.319315
+ 5 H 2 0.677748 0.322252
+ 6 H 2 0.681404 0.318596
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 O 1 6.000 6.561 -0.561
+ 3 H 2 1.000 0.717 0.283
+ 4 H 2 1.000 0.718 0.282
+ 5 H 2 1.000 0.716 0.284
+ 6 H 2 1.000 0.719 0.281
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328598255494526
+
+
+ Centre of mass motion (COM): x = -0.0000049022
+ y = -0.0000014538
+ z = 0.0000028288
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 9
+ TIME [fs] = 4.500000
+ CONSERVED QUANTITY [hartree] = -0.343232270126E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 2.16 2.46
+ ENERGY DRIFT PER ATOM [K] = 0.232220039482E+01 0.270861340860E+01
+ POTENTIAL ENERGY[hartree] = -0.343285982555E+02 -0.343285325458E+02
+ KINETIC ENERGY [hartree] = 0.537124292944E-02 0.531570779040E-02
+ TEMPERATURE [K] = 226.147 223.809
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 42
+ Total number of matrix elements: 2410
+ Average number of particle pairs: 42
+ Maximum number of particle pairs: 42
+ Average number of matrix element: 2410
+ Maximum number of matrix elements: 2410
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998359 0.0000001641
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001399
+ Total charge density g-space grids: 0.0000001399
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 0.00082480 -34.3282868572 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998360 0.0000001640
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001398
+ Total charge density g-space grids: 0.0000001398
+
+ 2 P_Mix/Diag. 0.40E+00 0.3 0.00058053 -34.3282869261 -6.89E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998360 0.0000001640
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001398
+ Total charge density g-space grids: 0.0000001398
+
+ 3 DIIS/Diag. 0.31E-04 0.3 0.00029968 -34.3282869712 -4.51E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ 4 DIIS/Diag. 0.16E-04 0.3 0.00002459 -34.3282870377 -6.65E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ 5 DIIS/Diag. 0.35E-04 0.3 0.00003769 -34.3282870371 5.87E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ 6 DIIS/Diag. 0.73E-05 0.3 0.00001070 -34.3282870378 -7.14E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ 7 DIIS/Diag. 0.15E-05 0.3 0.00000109 -34.3282870379 -3.35E-11
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ Overlap energy of the core charge distribution: 0.00000004250114
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.50343606215508
+ Hartree energy: 36.04862218083943
+ Exchange-correlation energy: -8.21456423154843
+
+ Total energy: -34.32828703788246
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.649021 -0.649021
+ 2 O 1 6.637886 -0.637886
+ 3 H 2 0.673555 0.326445
+ 4 H 2 0.680389 0.319611
+ 5 H 2 0.677856 0.322144
+ 6 H 2 0.681293 0.318707
+ # Total charge 16.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.568 -0.568
+ 2 O 1 6.000 6.563 -0.563
+ 3 H 2 1.000 0.716 0.284
+ 4 H 2 1.000 0.721 0.279
+ 5 H 2 1.000 0.714 0.286
+ 6 H 2 1.000 0.718 0.282
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328287037884145
+
+
+ Centre of mass motion (COM): x = -0.0000053295
+ y = -0.0000017445
+ z = 0.0000033084
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 10
+ TIME [fs] = 5.000000
+ CONSERVED QUANTITY [hartree] = -0.343232241234E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 2.14 2.42
+ ENERGY DRIFT PER ATOM [K] = 0.247425322254E+01 0.268517738999E+01
+ POTENTIAL ENERGY[hartree] = -0.343282870379E+02 -0.343285079950E+02
+ KINETIC ENERGY [hartree] = 0.506291445843E-02 0.529042845721E-02
+ TEMPERATURE [K] = 213.165 222.744
+ *******************************************************************************
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 492 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 2943 0 0.0
+ flops 5 x 8 x 5 153600 0 0.0
+ flops 13 x 8 x 5 199680 0 0.0
+ flops 5 x 8 x 13 199680 0 0.0
+ flops 13 x 8 x 13 259584 0 0.0
+ flops 5 x 5 x 8 396000 0 0.0
+ flops 13 x 5 x 8 411840 0 0.0
+ flops 5 x 13 x 8 411840 0 0.0
+ flops 13 x 13 x 8 803088 0 0.0
+ flops total 2835312 0 0.0
+ marketing flops 4164288
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 4137 cutoff [a.u.] 100.00
+ count for grid 2: 2518 cutoff [a.u.] 33.33
+ count for grid 3: 1119 cutoff [a.u.] 11.11
+ count for grid 4: 48 cutoff [a.u.] 3.70
+ total gridlevel count : 7822
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 97 0.000 5. 1.49
+ MP_Allreduce 1534 0.001 31. 40.81
+ MP_Sync 4 0.000
+ MP_Alltoall 2444 0.002 3631. 5074.58
+ MP_Wait 2952 0.001
+ MP_ISend 984 0.001 4487. 3207.19
+ MP_IRecv 984 0.001 4487. 7260.12
+ MP_Memory 2856 0.002
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.003 0.003 24.537 24.537
+ qs_mol_dyn_low 1 2.0 0.002 0.002 24.246 24.246
+ qs_forces 11 3.9 0.000 0.000 24.219 24.219
+ qs_energies_scf 11 4.9 0.000 0.000 22.437 22.437
+ velocity_verlet 10 3.0 0.001 0.001 21.083 21.083
+ scf_env_do_scf 11 5.9 0.000 0.000 20.465 20.465
+ scf_env_do_scf_inner_loop 78 6.9 0.007 0.007 20.452 20.452
+ fft_wrap_pw1pw2 901 11.9 0.010 0.010 14.825 14.825
+ rebuild_ks_matrix 89 8.5 0.000 0.000 14.032 14.032
+ qs_ks_build_kohn_sham_matrix 89 9.5 0.013 0.013 14.032 14.032
+ fft_wrap_pw1pw2_100 367 12.4 0.673 0.673 13.407 13.407
+ qs_ks_update_qs_env 78 7.9 0.001 0.001 12.279 12.279
+ fft3d_s 902 13.9 9.917 9.917 9.939 9.939
+ qs_rho_update_rho 89 8.0 0.001 0.001 9.084 9.084
+ calculate_rho_elec 89 9.0 1.208 1.208 9.083 9.083
+ density_rs2pw 89 10.0 0.002 0.002 7.797 7.797
+ sum_up_and_integrate 89 10.5 0.105 0.105 6.170 6.170
+ integrate_v_rspace 89 11.5 1.668 1.668 6.065 6.065
+ potential_pw2rs 89 12.5 0.018 0.018 4.386 4.386
+ qs_vxc_create 89 10.5 0.001 0.001 3.025 3.025
+ xc_vxc_pw_create 89 11.5 0.337 0.337 3.024 3.024
+ xc_rho_set_and_dset_create 89 12.5 0.002 0.002 2.686 2.686
+ xc_functional_eval 89 13.5 2.577 2.577 2.577 2.577
+ pw_gather_s 456 13.4 2.287 2.287 2.287 2.287
+ pw_scatter_s 445 14.4 1.844 1.844 1.844 1.844
+ qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.756 1.756
+ pw_poisson_solve 89 10.5 0.846 0.846 1.254 1.254
+ fft_wrap_pw1pw2_40 178 13.2 0.064 0.064 1.233 1.233
+ init_scf_run 11 5.9 0.001 0.001 1.169 1.169
+ scf_env_initial_rho_setup 11 6.9 0.000 0.000 1.165 1.165
+ wfi_extrapolate 11 7.9 0.000 0.000 1.039 1.039
+ pw_copy 712 12.6 0.882 0.882 0.882 0.882
+ qs_energies_init_hamiltonians 11 5.9 0.000 0.000 0.512 0.512
+ qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.495 0.495
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-06-06 16:10:41.500
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 12281
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/md/nve
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index 4786843475345e98e6383e9561749fe65899ae23..591501058ffc4defd08eca541c28085f701219be 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -678,24 +678,42 @@ class TestGeoOptTrajectory(unittest.TestCase):
i_conf += 1
+
+#===============================================================================
+class TestMD(unittest.TestCase):
+
+ @classmethod
+ def setUpClass(cls):
+ cls.results = get_results("md/nve", "section_run")
+
+ def test_ensemble_type(self):
+ result = self.results["x_cp2k_md_ensemble_type"]
+ self.assertEqual(result, "NVE")
+
+ # md = self.results["x_cp2k_section_md"][0]
+ # for key, value in md.simpleValues.iteritems():
+ # print "{}: {}".format(key, value)
+
+
#===============================================================================
if __name__ == '__main__':
logger = logging.getLogger("cp2kparser")
logger.setLevel(logging.ERROR)
suites = []
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestStressTensorMethods))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSelfInteractionCorrectionMethod))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestConfigurationPeriodicDimensions))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSCFConvergence))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajectory))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestStressTensorMethods))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSelfInteractionCorrectionMethod))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestConfigurationPeriodicDimensions))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSCFConvergence))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajectory))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
alltests = unittest.TestSuite(suites)
unittest.TextTestRunner(verbosity=0).run(alltests)