From dfecd23b8f1e1313782e01faa3d5aa451135018d Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Mon, 13 Jun 2016 15:32:15 +0300
Subject: [PATCH] Added the parsing of MD velocities, added unit conversion to
external trajectory and velocity files.
---
.../versions/cp2k262/commonmatcher.py | 10 +-
.../versions/cp2k262/geooptparser.py | 8 +-
.../versions/cp2k262/inputparser.py | 78 ++--
.../cp2kparser/versions/cp2k262/mdparser.py | 72 ++--
parser/parser-cp2k/setup.py | 8 +-
.../unittests/cp2k_2.6.2/md/npt/H2O-md-1.ener | 20 +-
.../cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz | 4 +-
test/unittests/cp2k_2.6.2/md/npt/unittest.out | 298 +++++++-------
.../unittests/cp2k_2.6.2/md/nve/H2O-32-1.ener | 20 +-
.../cp2k_2.6.2/md/nve/H2O-32-1.stress | 12 +
.../cp2k_2.6.2/md/nve/H2O-32-frc-1.xyz | 88 +++++
.../cp2k_2.6.2/md/nve/H2O-32-vel-1.xyz | 88 +++++
test/unittests/cp2k_2.6.2/md/nve/unittest.out | 367 +++++++++---------
test/unittests/cp2k_2.6.2/run_tests.py | 42 +-
14 files changed, 695 insertions(+), 420 deletions(-)
create mode 100644 test/unittests/cp2k_2.6.2/md/nve/H2O-32-1.stress
create mode 100644 test/unittests/cp2k_2.6.2/md/nve/H2O-32-frc-1.xyz
create mode 100644 test/unittests/cp2k_2.6.2/md/nve/H2O-32-vel-1.xyz
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index da4a2db..c24ccdd 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -41,11 +41,11 @@ class CommonMatcher(object):
#=======================================================================
# Globally cached values
- self.cache_service.add_cache_object("simulation_cell", single=False, update=True)
- self.cache_service.add_cache_object("number_of_scf_iterations", 0)
- self.cache_service.add_cache_object("atom_positions", single=False, update=True)
- self.cache_service.add_cache_object("atom_labels", single=False, update=False)
- self.cache_service.add_cache_object("number_of_atoms", single=False, update=False)
+ self.cache_service.add("simulation_cell", single=False, update=True)
+ self.cache_service.add("number_of_scf_iterations", 0)
+ self.cache_service.add("atom_positions", single=False, update=True)
+ self.cache_service.add("atom_labels", single=False, update=False)
+ self.cache_service.add("number_of_atoms", single=False, update=False)
#===========================================================================
# SimpleMatchers
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
index 8cfefa3..49c3a7c 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
@@ -22,10 +22,10 @@ class CP2KGeoOptParser(MainHierarchicalParser):
#=======================================================================
# 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", [])
- self.cache_service.add_cache_object("geometry_optimization_method")
+ self.cache_service.add("number_of_frames_in_sequence", 0)
+ self.cache_service.add("frame_sequence_potential_energy", [])
+ self.cache_service.add("frame_sequence_local_frames_ref", [])
+ self.cache_service.add("geometry_optimization_method")
#=======================================================================
# Cache levels
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
index f826080..dacf551 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
@@ -39,13 +39,31 @@ class CP2KInputParser(BasicParser):
super(CP2KInputParser, self).__init__(file_path, parser_context)
self.input_tree = None
self.input_lines = None
+ self.unit_mapping = {
+ # Distance
+ "BOHR": "bohr",
+ "M": "m",
+ "PM": "pm",
+ "NM": "nm",
+ "ANGSTROM": "angstrom",
+ # Time
+ "S": "s",
+ "FS": "fs",
+ "PS": "ps",
+ "AU_T": "(planckConstant/hartree)",
+ "WAVENUMBER_T": None,
+ }
#=======================================================================
# Cached values
- self.cache_service.add_cache_object("configuration_periodic_dimensions", single=False, update=False)
- self.cache_service.add_cache_object("trajectory_format")
- self.cache_service.add_cache_object("each_geo_opt")
- self.cache_service.add_cache_object("traj_add_last")
+ self.cache_service.add("configuration_periodic_dimensions", single=False, update=False)
+ self.cache_service.add("trajectory_format")
+ self.cache_service.add("trajectory_unit")
+ self.cache_service.add("velocity_format")
+ self.cache_service.add("velocity_unit")
+ self.cache_service.add("vel_add_last")
+ self.cache_service.add("each_geo_opt")
+ self.cache_service.add("traj_add_last")
def parse(self):
@@ -178,9 +196,25 @@ class CP2KInputParser(BasicParser):
self.setup_force_file_name()
#=======================================================================
- # Trajectory file name and print settings
+ # Trajectory file name
self.setup_trajectory_file_name()
+ #=======================================================================
+ # Trajectory file format
+ self.cache_service["trajectory_format"] = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/FORMAT")
+ self.cache_service["traj_add_last"] = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/ADD_LAST")
+ traj_unit = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/UNIT")
+ pint_traj_unit = self.get_pint_unit_string(traj_unit)
+ self.cache_service["trajectory_unit"] = pint_traj_unit
+
+ #=======================================================================
+ # Velocity file format
+ self.cache_service["velocity_format"] = self.input_tree.get_keyword("MOTION/PRINT/VELOCITIES/FORMAT")
+ self.cache_service["vel_add_last"] = self.input_tree.get_keyword("MOTION/PRINT/VELOCITIES/ADD_LAST")
+ vel_unit = self.input_tree.get_keyword("MOTION/PRINT/VELOCITIES/UNIT")
+ pint_vel_unit = self.get_pint_unit_string(vel_unit)
+ self.cache_service["velocity_unit"] = pint_vel_unit
+
#=======================================================================
# Stress tensor calculation method
stress_tensor_method = self.input_tree.get_keyword("FORCE_EVAL/STRESS_TENSOR")
@@ -214,6 +248,19 @@ class CP2KInputParser(BasicParser):
normalized_path = project_name
return normalized_path
+ def get_pint_unit_string(self, cp2k_unit_string):
+ """Translate the CP2K unit definition into a valid pint unit.
+ """
+ units = re.split('[\^\-\+\*\d]+', cp2k_unit_string)
+ for unit in units:
+ if unit == "":
+ continue
+ pint_unit = self.unit_mapping.get(unit.upper())
+ if pint_unit is None:
+ return None
+ cp2k_unit_string = cp2k_unit_string.replace(unit, pint_unit)
+ return cp2k_unit_string
+
def setup_force_file_name(self):
"""Setup the force file path.
"""
@@ -229,11 +276,9 @@ class CP2KInputParser(BasicParser):
"""
traj_format = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/FORMAT")
traj_filename = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/FILENAME")
- self.cache_service["traj_add_last"] = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/ADD_LAST")
self.cache_service["each_geo_opt"] = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/EACH/GEO_OPT")
if traj_filename is None:
traj_filename = ""
- self.cache_service["trajectory_format"] = traj_format
extension_map = {
"XYZ": "xyz",
"XMOL": "xyz",
@@ -323,24 +368,7 @@ class CP2KInputParser(BasicParser):
else:
keyword_value = split[1]
keyword_name = split[0].upper()
- try:
- self.input_tree.set_keyword(path + "/" + keyword_name, keyword_value)
- except UnboundLocalError:
- print line
-
- # Here we store some exceptional print settings that are
- # inportant to the parsing. These dont exist in the input tree
- # because they take much space and are not really important
- # otherwise.
- # if path == "FORCE_EVAL/PRINT/FORCES":
- # if keyword_name == "FILENAME":
- # self.force_file_name = keyword_value
- # if path == "MOTION/PRINT/TRAJECTORY":
- # if keyword_name == "FILENAME":
- # self.trajectory_file_name = keyword_value
- # if path == "MOTION/PRINT/TRAJECTORY":
- # if keyword_name == "FORMAT":
- # self.trajectory_format = keyword_value
+ self.input_tree.set_keyword(path + "/" + keyword_name, keyword_value)
def fill_metadata(self):
"""Goes through the input data and pushes everything to the
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
index 454da92..0499125 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
@@ -7,7 +7,6 @@ import cp2kparser.generic.csvparsing
from nomadcore.caching_backend import CachingLevel
from nomadcore.unit_conversion.unit_conversion import convert_unit
import logging
-import math
logger = logging.getLogger("nomad")
@@ -23,6 +22,7 @@ class CP2KMDParser(MainHierarchicalParser):
super(CP2KMDParser, self).__init__(file_path, parser_context)
self.setup_common_matcher(CommonMatcher(parser_context))
self.traj_iterator = None
+ self.vel_iterator = None
self.energy_iterator = None
self.cell_iterator = None
self.n_steps = None
@@ -168,28 +168,35 @@ class CP2KMDParser(MainHierarchicalParser):
# Files
coord_filename = section.get_latest_value("x_cp2k_md_coordinates_filename")
- velocities_filename = section.get_latest_value("x_cp2k_md_velocities_filename")
+ vel_filename = section.get_latest_value("x_cp2k_md_velocities_filename")
energies_filename = section.get_latest_value("x_cp2k_md_energies_filename")
cell_filename = section.get_latest_value("x_cp2k_md_simulation_cell_filename")
- self.file_service.set_file_id(coord_filename, "coordinates")
- self.file_service.set_file_id(velocities_filename, "velocities")
+ coord_filepath = self.file_service.set_file_id(coord_filename, "coordinates")
+ vel_filepath = self.file_service.set_file_id(vel_filename, "velocities")
cell_filepath = self.file_service.set_file_id(cell_filename, "cell")
energies_filepath = self.file_service.set_file_id(energies_filename, "energies")
# Setup trajectory iterator
traj_format = self.cache_service["trajectory_format"]
- traj_file = self.file_service.get_file_by_id("coordinates")
- if traj_format is not None and traj_file is not None:
+ if traj_format is not None and coord_filepath 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")
+ self.traj_iterator = cp2kparser.generic.csvparsing.iread(coord_filepath, columns=[3, 4, 5], start="CRYST", end="END")
else:
try:
- self.traj_iterator = cp2kparser.generic.configurationreading.iread(traj_file)
+ self.traj_iterator = cp2kparser.generic.configurationreading.iread(coord_filepath)
except ValueError:
pass
+ # Setup velocity iterator
+ vel_format = self.cache_service["velocity_format"]
+ if vel_format is not None and vel_filepath is not None:
+ try:
+ self.vel_iterator = cp2kparser.generic.configurationreading.iread(vel_filepath)
+ except ValueError:
+ pass
+
# Setup energy file iterator
if energies_filepath is not None:
self.energy_iterator = cp2kparser.generic.csvparsing.iread(energies_filepath, columns=[0, 1, 2, 3, 4, 5, 6], comments="#")
@@ -204,7 +211,7 @@ class CP2KMDParser(MainHierarchicalParser):
# single configuration calculations
freqs = {
"output": [self.output_freq, True],
- "coordinates": [self.coord_freq, True],
+ "trajectory": [self.coord_freq, True],
"velocities": [self.velo_freq, True],
"energies": [self.energy_freq, True],
"cell": [self.cell_freq, True],
@@ -213,7 +220,7 @@ class CP2KMDParser(MainHierarchicalParser):
# See if the files actually exist
traj_file = self.file_service.get_file_by_id("coordinates")
if traj_file is None:
- freqs["coordinates"][1] = False
+ freqs["trajectory"][1] = False
velocities_file = self.file_service.get_file_by_id("velocities")
if velocities_file is None:
freqs["velocities"][1] = False
@@ -224,12 +231,26 @@ class CP2KMDParser(MainHierarchicalParser):
if cell_file is None:
freqs["cell"][1] = False
+ # See if we can determine the units
+ traj_unit = self.cache_service["trajectory_unit"]
+ if traj_unit is None:
+ freqs["coordinates"][1] = False
+ vel_unit = self.cache_service["velocity_unit"]
+ if vel_unit is None:
+ freqs["velocities"][1] = False
+
# Trajectory print settings
add_last_traj = False
add_last_traj_setting = self.cache_service["traj_add_last"]
if add_last_traj_setting == "NUMERIC" or add_last_traj_setting == "SYMBOLIC":
add_last_traj = True
+ # Velocities print settings
+ add_last_vel = False
+ add_last_vel_setting = self.cache_service["vel_add_last"]
+ if add_last_vel_setting == "NUMERIC" or add_last_vel_setting == "SYMBOLIC":
+ add_last_vel = True
+
last_step = self.n_steps - 1
md_steps = section["x_cp2k_section_md_step"]
@@ -249,14 +270,24 @@ class CP2KMDParser(MainHierarchicalParser):
single_conf_gids.append(sectionGID)
# Trajectory
- if self.traj_iterator is not None:
- if (i_step + 1) % freqs["coordinates"][0] == 0 or (i_step == last_step and add_last_traj):
+ if freqs["trajectory"][1] and self.traj_iterator is not None:
+ if (i_step + 1) % freqs["trajectory"][0] == 0 or (i_step == last_step and add_last_traj):
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.addArrayValues("atom_positions", pos, unit=traj_unit)
+
+ # Velocities
+ if freqs["velocities"][1] and self.vel_iterator is not None:
+ if (i_step + 1) % freqs["velocities"][0] == 0 or (i_step == last_step and add_last_vel):
+ try:
+ vel = next(self.vel_iterator)
+ except StopIteration:
+ logger.error("Could not get the next velociies 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 velocities file.")
+ else:
+ backend.addArrayValues("atom_velocities", vel, unit=vel_unit)
# Energy file
if self.energy_iterator is not None:
@@ -334,31 +365,26 @@ class CP2KMDParser(MainHierarchicalParser):
# Temperature stats
mean_temp = frame_sequence_temperature.mean()
- c = frame_sequence_temperature - mean_temp
- std_temp = math.sqrt(np.dot(c, c)/frame_sequence_temperature.size)
+ std_temp = frame_sequence_temperature.std()
backend.addArrayValues("frame_sequence_temperature_stats", np.array([mean_temp, std_temp]))
# Potential energy stats
mean_pot = frame_sequence_potential_energy.mean()
- c = frame_sequence_potential_energy - mean_pot
- std_pot = math.sqrt(np.dot(c, c)/frame_sequence_potential_energy.size)
+ std_pot = frame_sequence_potential_energy.std()
backend.addArrayValues("frame_sequence_potential_energy_stats", np.array([mean_pot, std_pot]))
# Kinetic energy stats
mean_kin = frame_sequence_kinetic_energy.mean()
- c = frame_sequence_kinetic_energy - mean_kin
- std_kin = math.sqrt(np.dot(c, c)/frame_sequence_kinetic_energy.size)
+ std_kin = frame_sequence_kinetic_energy.std()
backend.addArrayValues("frame_sequence_kinetic_energy_stats", np.array([mean_kin, std_kin]))
# Conserved quantity stats
mean_cons = frame_sequence_conserved_quantity.mean()
- c = frame_sequence_conserved_quantity - mean_cons
- std_cons = math.sqrt(np.dot(c, c)/frame_sequence_conserved_quantity.size)
+ std_cons = frame_sequence_conserved_quantity.std()
backend.addArrayValues("frame_sequence_conserved_quantity_stats", np.array([mean_cons, std_cons]))
# Pressure stats
if frame_sequence_pressure.size != 0:
mean_pressure = frame_sequence_pressure.mean()
- c = frame_sequence_pressure - mean_pressure
- std_pressure = math.sqrt(np.dot(c, c)/frame_sequence_pressure.size)
+ std_pressure = frame_sequence_pressure.std()
backend.addArrayValues("frame_sequence_pressure_stats", np.array([mean_pressure, std_pressure]))
diff --git a/parser/parser-cp2k/setup.py b/parser/parser-cp2k/setup.py
index 3ee8428..66d74e7 100644
--- a/parser/parser-cp2k/setup.py
+++ b/parser/parser-cp2k/setup.py
@@ -13,16 +13,18 @@ def main():
version="0.1",
include_package_data=True,
package_data={
- 'cp2kparser.versions.cp2k262': ['input_data/*.json', 'input_data/*.pickle'],
+ 'cp2kparser.versions.cp2k262': ['input_data/cp2k_input_tree.pickle'],
},
- description="NoMaD parser implementation for CP2K",
+ description="NoMaD parser implementation for CP2K.",
author="Lauri Himanen",
- author_email="lauri.himanen@gmail.com",
+ author_email="lauri.himanen@aalto.fi",
license="GPL3",
packages=find_packages(),
install_requires=[
'pint',
'numpy',
+ 'mdtraj',
+ 'ase'
],
zip_safe=False
)
diff --git a/test/unittests/cp2k_2.6.2/md/npt/H2O-md-1.ener b/test/unittests/cp2k_2.6.2/md/npt/H2O-md-1.ener
index 84a68b0..c87d61d 100644
--- a/test/unittests/cp2k_2.6.2/md/npt/H2O-md-1.ener
+++ b/test/unittests/cp2k_2.6.2/md/npt/H2O-md-1.ener
@@ -1,12 +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 -34.336403530 -34.324047996 0.000000000
- 1 0.500000 0.007358038 309.797597156 -34.336638312 -34.324054403 2.884762674
- 2 1.000000 0.007414878 312.190722217 -34.336698674 -34.324056733 0.846901371
- 3 1.500000 0.007245416 305.055835462 -34.336539787 -34.324059082 1.401093733
- 4 2.000000 0.006832946 287.689475065 -34.336141815 -34.324057040 1.396403917
- 5 2.500000 0.006241331 262.780549510 -34.335562912 -34.324043992 1.396984484
- 6 3.000000 0.005685824 239.391887129 -34.335021181 -34.324022684 0.848225022
- 7 3.500000 0.005480859 230.762197167 -34.334844452 -34.324007616 1.259262077
- 8 4.000000 0.005835031 245.673981276 -34.335254239 -34.324014235 1.244773507
- 9 4.500000 0.006642601 279.675336061 -34.336142063 -34.324043595 1.243345618
- 10 5.000000 0.007478540 314.871094720 -34.337060810 -34.324078054 1.577752011
+ 1 0.500000 0.007358038 309.797597156 -34.336638312 -34.324054403 1.972006205
+ 2 1.000000 0.007414878 312.190722217 -34.336698674 -34.324056733 0.606219402
+ 3 1.500000 0.007245416 305.055835462 -34.336539787 -34.324059082 0.961466920
+ 4 2.000000 0.006832946 287.689475065 -34.336141815 -34.324057040 0.950284295
+ 5 2.500000 0.006241331 262.780549510 -34.335562912 -34.324043992 0.942355444
+ 6 3.000000 0.005685824 239.391887130 -34.335021181 -34.324022684 0.560770646
+ 7 3.500000 0.005480859 230.762197167 -34.334844452 -34.324007616 0.823932849
+ 8 4.000000 0.005835031 245.673981276 -34.335254239 -34.324014235 0.818104614
+ 9 4.500000 0.006642601 279.675336061 -34.336142063 -34.324043595 0.821988390
+ 10 5.000000 0.007478540 314.871094721 -34.337060810 -34.324078054 0.911705150
diff --git a/test/unittests/cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz b/test/unittests/cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz
index d5ff8bb..6673441 100644
--- a/test/unittests/cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz
+++ b/test/unittests/cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz
@@ -13,7 +13,7 @@
H -3.7808196412 5.3299000381 0.9495250366
H -5.0946313631 4.5838911317 1.1707137947
H -3.7897032638 8.3431761391 0.9355342799
- H -5.0853477221 7.6085130826 1.1707220814
+ H -5.0853477221 7.6085130826 1.1707220815
6
i = 2, time = 1.000, E = -34.3366986739
O -4.5799918657 5.3371286726 1.5575079911
@@ -56,7 +56,7 @@
H -5.1256013031 7.6656128586 1.1416025367
6
i = 7, time = 3.500, E = -34.3348444523
- O -4.5722672947 5.3417167646 1.5466308712
+ O -4.5722672947 5.3417167645 1.5466308712
O -4.5859384471 8.3550968032 1.5566437253
H -3.8079480022 5.3235909353 1.0032208412
H -5.1403047092 4.5825311319 1.1745837856
diff --git a/test/unittests/cp2k_2.6.2/md/npt/unittest.out b/test/unittests/cp2k_2.6.2/md/npt/unittest.out
index 1a3104e..74f49fc 100644
--- a/test/unittests/cp2k_2.6.2/md/npt/unittest.out
+++ b/test/unittests/cp2k_2.6.2/md/npt/unittest.out
@@ -9,10 +9,10 @@
DBCSR| Communication thread load 87
- **** **** ****** ** PROGRAM STARTED AT 2016-06-11 10:35:13.332
- ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ **** **** ****** ** PROGRAM STARTED AT 2016-06-13 12:07:22.388
+ ***** ** *** *** ** PROGRAM STARTED ON lenovo700
** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 5514
+ ***** ** ** ** ** PROGRAM PROCESS ID 30558
**** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/md/npt
@@ -20,8 +20,8 @@
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 at ma 13.6.2016 11.25.35 +0300
+ CP2K| Program compiled on lenovo700
CP2K| Program compiled for Linux-x86-64-gfortran_basic
CP2K| Input file name H2O-md.inp
@@ -45,13 +45,13 @@
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
- MEMORY| MemTotal 8070364 8070364 8070364 8070364
- MEMORY| MemFree 2826576 2826576 2826576 2826576
- MEMORY| Buffers 887736 887736 887736 887736
- MEMORY| Cached 1753152 1753152 1753152 1753152
- MEMORY| Slab 493820 493820 493820 493820
- MEMORY| SReclaimable 457008 457008 457008 457008
- MEMORY| MemLikelyFree 5924472 5924472 5924472 5924472
+ MEMORY| MemTotal 7962024 7962024 7962024 7962024
+ MEMORY| MemFree 764588 764588 764588 764588
+ MEMORY| Buffers 532128 532128 532128 532128
+ MEMORY| Cached 3585416 3585416 3585416 3585416
+ MEMORY| Slab 350512 350512 350512 350512
+ MEMORY| SReclaimable 299476 299476 299476 299476
+ MEMORY| MemLikelyFree 5181608 5181608 5181608 5181608
*** Fundamental physical constants (SI units) ***
@@ -617,7 +617,7 @@
Total charge density on r-space grids: 0.0000030541
Total charge density g-space grids: 0.0000030541
- 1 P_Mix/Diag. 0.40E+00 0.1 0.95707449 -34.0259068763 -3.40E+01
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.95707449 -34.0259068763 -3.40E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999965263 0.0000034737
@@ -705,7 +705,7 @@
Total charge density on r-space grids: 0.0000033371
Total charge density g-space grids: 0.0000033371
- 12 DIIS/Diag. 0.38E-06 0.1 0.00000054 -34.3364035304 -5.27E-12
+ 12 DIIS/Diag. 0.38E-06 0.1 0.00000054 -34.3364035304 -5.29E-12
*** SCF run converged in 12 steps ***
@@ -717,9 +717,9 @@
Overlap energy of the core charge distribution: 0.00000005862748
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.56682954769512
- Hartree energy: 35.99884009118039
- Exchange-correlation energy: -8.23629213607865
+ Core Hamiltonian energy: 25.56682954769509
+ Hartree energy: 35.99884009118040
+ Exchange-correlation energy: -8.23629213607864
Total energy: -34.33640353040533
@@ -757,7 +757,7 @@
Total charge density g-space grids: 0.0000033371
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336403530405384
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336403530405377
MD_ENERGIES| Initialization proceeding
@@ -768,7 +768,7 @@
INITIAL KINETIC ENERGY[hartree] = 0.712533452240E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL BAROSTAT TEMP[K] = 0.300000000000E+03
- INITIAL PRESSURE[bar] = -0.192828092558E+04
+ INITIAL PRESSURE[bar] = -0.192828092559E+04
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
@@ -944,7 +944,7 @@
Total charge density on r-space grids: 0.0000034376
Total charge density g-space grids: 0.0000034376
- 9 DIIS/Diag. 0.53E-06 0.1 0.00000154 -34.3366383116 -7.11E-14
+ 9 DIIS/Diag. 0.53E-06 0.1 0.00000154 -34.3366383116 -5.68E-14
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999965512 0.0000034488
@@ -952,7 +952,7 @@
Total charge density on r-space grids: 0.0000034376
Total charge density g-space grids: 0.0000034376
- 10 DIIS/Diag. 0.62E-07 0.1 0.00000013 -34.3366383116 -9.02E-13
+ 10 DIIS/Diag. 0.62E-07 0.1 0.00000013 -34.3366383116 -9.17E-13
*** SCF run converged in 10 steps ***
@@ -964,8 +964,8 @@
Overlap energy of the core charge distribution: 0.00000005920863
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.57277665956343
- Hartree energy: 35.99443962305116
+ Core Hamiltonian energy: 25.57277665956342
+ Hartree energy: 35.99443962305115
Exchange-correlation energy: -8.23807356159897
Total energy: -34.33663831160543
@@ -1018,12 +1018,12 @@
CONSERVED QUANTITY [hartree] = -0.343240544028E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.88 2.88
- ENERGY DRIFT PER ATOM [K] = -0.337174401249E+00 0.000000000000E+00
+ CPU TIME [s] = 1.97 1.97
+ ENERGY DRIFT PER ATOM [K] = -0.337174401623E+00 0.000000000000E+00
POTENTIAL ENERGY[hartree] = -0.343366383116E+02 -0.343366383116E+02
KINETIC ENERGY [hartree] = 0.735803837990E-02 0.735803837990E-02
TEMPERATURE [K] = 309.798 309.798
- PRESSURE [bar] = -0.145371071469E+04 -0.145371071469E+04
+ PRESSURE [bar] = -0.145371071470E+04 -0.145371071470E+04
BAROSTAT TEMP[K] = 0.299471596664E+03 0.299471596664E+03
VOLUME[bohr^3] = 0.145827751823E+04 0.145827751823E+04
CELL LNTHS[bohr] = 0.1133758E+02 0.1134253E+02 0.1133993E+02
@@ -1175,11 +1175,11 @@
Overlap energy of the core charge distribution: 0.00000006717797
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.58909992752676
+ Core Hamiltonian energy: 25.58909992752680
Hartree energy: 35.98272150138760
- Exchange-correlation energy: -8.24273907809342
+ Exchange-correlation energy: -8.24273907809343
- Total energy: -34.33669867383075
+ Total energy: -34.33669867383072
MULLIKEN POPULATION ANALYSIS
@@ -1215,7 +1215,7 @@
Total charge density g-space grids: 0.0000035626
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336698673903705
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336698673903676
Centre of mass motion (COM): x = 0.0000124969
@@ -1229,12 +1229,12 @@
CONSERVED QUANTITY [hartree] = -0.343240567328E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.85 1.87
- ENERGY DRIFT PER ATOM [K] = -0.459802540657E+00 -0.229901270328E+00
+ CPU TIME [s] = 0.61 1.29
+ ENERGY DRIFT PER ATOM [K] = -0.459802539535E+00 -0.229901269768E+00
POTENTIAL ENERGY[hartree] = -0.343366986739E+02 -0.343366684928E+02
KINETIC ENERGY [hartree] = 0.741487776862E-02 0.738645807426E-02
TEMPERATURE [K] = 312.191 310.994
- PRESSURE [bar] = -0.210098903760E+03 -0.831904809227E+03
+ PRESSURE [bar] = -0.210098903760E+03 -0.831904809228E+03
BAROSTAT TEMP[K] = 0.299328180855E+03 0.299399888760E+03
VOLUME[bohr^3] = 0.145891374863E+04 0.145859563343E+04
CELL LNTHS[bohr] = 0.1133678E+02 0.1134673E+02 0.1134148E+02
@@ -1406,7 +1406,7 @@
Total charge density on r-space grids: 0.0000036935
Total charge density g-space grids: 0.0000036935
- 8 DIIS/Diag. 0.29E-06 0.1 0.00000076 -34.3365397866 -5.91E-12
+ 8 DIIS/Diag. 0.29E-06 0.1 0.00000076 -34.3365397866 -5.90E-12
*** SCF run converged in 8 steps ***
@@ -1418,11 +1418,11 @@
Overlap energy of the core charge distribution: 0.00000008016148
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.61388565103954
+ Core Hamiltonian energy: 25.61388565103955
Hartree energy: 35.96507794864263
- Exchange-correlation energy: -8.24972237459583
+ Exchange-correlation energy: -8.24972237459584
- Total energy: -34.33653978658185
+ Total energy: -34.33653978658184
MULLIKEN POPULATION ANALYSIS
@@ -1434,7 +1434,7 @@
4 H 2 0.683300 0.316700
5 H 2 0.697705 0.302295
6 H 2 0.681950 0.318050
- # Total charge 16.000000 -0.000000
+ # Total charge 16.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -1458,7 +1458,7 @@
Total charge density g-space grids: 0.0000036935
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336539786582719
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336539786582705
Centre of mass motion (COM): x = 0.0000184991
@@ -1472,12 +1472,12 @@
CONSERVED QUANTITY [hartree] = -0.343240590823E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 1.40 1.71
- ENERGY DRIFT PER ATOM [K] = -0.583452867095E+00 -0.347751802584E+00
+ CPU TIME [s] = 0.96 1.18
+ ENERGY DRIFT PER ATOM [K] = -0.583452866721E+00 -0.347751802085E+00
POTENTIAL ENERGY[hartree] = -0.343365397866E+02 -0.343366255907E+02
KINETIC ENERGY [hartree] = 0.724541625225E-02 0.733944413359E-02
TEMPERATURE [K] = 305.056 309.015
- PRESSURE [bar] = 0.167260570312E+04 0.293202822330E+01
+ PRESSURE [bar] = 0.167260570313E+04 0.293202822359E+01
BAROSTAT TEMP[K] = 0.299679152926E+03 0.299492976815E+03
VOLUME[bohr^3] = 0.145955014477E+04 0.145891380388E+04
CELL LNTHS[bohr] = 0.1133597E+02 0.1135095E+02 0.1134303E+02
@@ -1593,7 +1593,7 @@
Total charge density on r-space grids: 0.0000038261
Total charge density g-space grids: 0.0000038261
- 1 P_Mix/Diag. 0.40E+00 0.1 0.00054850 -34.3361416175 -3.43E+01
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00054850 -34.3361416175 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999961737 0.0000038263
@@ -1649,7 +1649,7 @@
Total charge density on r-space grids: 0.0000038259
Total charge density g-space grids: 0.0000038259
- 8 DIIS/Diag. 0.18E-06 0.1 0.00000025 -34.3361418152 1.29E-12
+ 8 DIIS/Diag. 0.18E-06 0.1 0.00000025 -34.3361418152 1.28E-12
*** SCF run converged in 8 steps ***
@@ -1661,11 +1661,11 @@
Overlap energy of the core charge distribution: 0.00000009799869
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.64417085247290
- Hartree energy: 35.94363773116211
- Exchange-correlation energy: -8.25816940498802
+ Core Hamiltonian energy: 25.64417085247296
+ Hartree energy: 35.94363773116208
+ Exchange-correlation energy: -8.25816940498803
- Total energy: -34.33614181518399
+ Total energy: -34.33614181518397
MULLIKEN POPULATION ANALYSIS
@@ -1677,7 +1677,7 @@
4 H 2 0.684582 0.315418
5 H 2 0.697139 0.302861
6 H 2 0.682493 0.317507
- # Total charge 16.000000 -0.000000
+ # Total charge 16.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -1701,7 +1701,7 @@
Total charge density g-space grids: 0.0000038259
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336141815184533
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336141815184519
Centre of mass motion (COM): x = 0.0000245005
@@ -1715,12 +1715,12 @@
CONSERVED QUANTITY [hartree] = -0.343240570397E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 1.40 1.63
- ENERGY DRIFT PER ATOM [K] = -0.475954806481E+00 -0.379802553558E+00
+ CPU TIME [s] = 0.95 1.12
+ ENERGY DRIFT PER ATOM [K] = -0.475954806107E+00 -0.379802553091E+00
POTENTIAL ENERGY[hartree] = -0.343361418152E+02 -0.343365046468E+02
- KINETIC ENERGY [hartree] = 0.683294582803E-02 0.721281955720E-02
+ KINETIC ENERGY [hartree] = 0.683294582804E-02 0.721281955720E-02
TEMPERATURE [K] = 287.689 303.683
- PRESSURE [bar] = 0.395562042840E+04 0.991104128268E+03
+ PRESSURE [bar] = 0.395562042841E+04 0.991104128269E+03
BAROSTAT TEMP[K] = 0.300618721197E+03 0.299774412911E+03
VOLUME[bohr^3] = 0.146018849646E+04 0.145923247703E+04
CELL LNTHS[bohr] = 0.1133516E+02 0.1135520E+02 0.1134456E+02
@@ -1904,9 +1904,9 @@
Overlap energy of the core charge distribution: 0.00000012227560
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.67565293648520
- Hartree energy: 35.92144589202409
- Exchange-correlation energy: -8.26688077102457
+ Core Hamiltonian energy: 25.67565293648529
+ Hartree energy: 35.92144589202402
+ Exchange-correlation energy: -8.26688077102459
Total energy: -34.33556291206934
@@ -1920,7 +1920,7 @@
4 H 2 0.685551 0.314449
5 H 2 0.696533 0.303467
6 H 2 0.682870 0.317130
- # Total charge 16.000000 0.000000
+ # Total charge 16.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -1958,8 +1958,8 @@
CONSERVED QUANTITY [hartree] = -0.343240439921E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 1.40 1.59
- ENERGY DRIFT PER ATOM [K] = 0.210729076390E+00 -0.261696227569E+00
+ CPU TIME [s] = 0.94 1.09
+ ENERGY DRIFT PER ATOM [K] = 0.210729076390E+00 -0.261696227195E+00
POTENTIAL ENERGY[hartree] = -0.343355629121E+02 -0.343363162999E+02
KINETIC ENERGY [hartree] = 0.624133107079E-02 0.701852185992E-02
TEMPERATURE [K] = 262.781 295.503
@@ -2115,11 +2115,11 @@
Overlap energy of the core charge distribution: 0.00000015148933
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.70359333046909
- Hartree energy: 35.90173390135346
- Exchange-correlation energy: -8.27456747241605
+ Core Hamiltonian energy: 25.70359333046920
+ Hartree energy: 35.90173390135339
+ Exchange-correlation energy: -8.27456747241608
- Total energy: -34.33502118093384
+ Total energy: -34.33502118093383
MULLIKEN POPULATION ANALYSIS
@@ -2155,7 +2155,7 @@
Total charge density g-space grids: 0.0000040590
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.335021180936749
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.335021180936721
Centre of mass motion (COM): x = 0.0000367042
@@ -2169,12 +2169,12 @@
CONSERVED QUANTITY [hartree] = -0.343240226842E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.85 1.46
- ENERGY DRIFT PER ATOM [K] = 0.133214493049E+01 0.394396544115E-02
+ CPU TIME [s] = 0.56 1.00
+ ENERGY DRIFT PER ATOM [K] = 0.133214493199E+01 0.394396600208E-02
POTENTIAL ENERGY[hartree] = -0.343350211809E+02 -0.343361004467E+02
KINETIC ENERGY [hartree] = 0.568582425915E-02 0.679640559312E-02
TEMPERATURE [K] = 239.392 286.151
- PRESSURE [bar] = 0.836906136785E+04 0.310620440672E+04
+ PRESSURE [bar] = 0.836906136786E+04 0.310620440673E+04
BAROSTAT TEMP[K] = 0.304472644952E+03 0.300963998516E+03
VOLUME[bohr^3] = 0.146147980883E+04 0.145987344841E+04
CELL LNTHS[bohr] = 0.1133361E+02 0.1136375E+02 0.1134766E+02
@@ -2290,7 +2290,7 @@
Total charge density on r-space grids: 0.0000041226
Total charge density g-space grids: 0.0000041226
- 1 P_Mix/Diag. 0.40E+00 0.1 0.00054372 -34.3348443730 -3.43E+01
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00054372 -34.3348443730 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999959027 0.0000040973
@@ -2350,9 +2350,9 @@
Overlap energy of the core charge distribution: 0.00000017610601
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.72368059625835
- Hartree energy: 35.88733618177750
- Exchange-correlation energy: -8.28008031459929
+ Core Hamiltonian energy: 25.72368059625850
+ Hartree energy: 35.88733618177739
+ Exchange-correlation energy: -8.28008031459934
Total energy: -34.33484445228710
@@ -2366,7 +2366,7 @@
4 H 2 0.686245 0.313755
5 H 2 0.695491 0.304509
6 H 2 0.682839 0.317161
- # Total charge 16.000000 0.000000
+ # Total charge 16.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -2390,7 +2390,7 @@
Total charge density g-space grids: 0.0000041227
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.334844452288309
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.334844452288301
Centre of mass motion (COM): x = 0.0000426913
@@ -2404,12 +2404,12 @@
CONSERVED QUANTITY [hartree] = -0.343240076158E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 1.26 1.43
- ENERGY DRIFT PER ATOM [K] = 0.212518245839E+01 0.306978035863E+00
+ CPU TIME [s] = 0.82 0.97
+ ENERGY DRIFT PER ATOM [K] = 0.212518245839E+01 0.306978036343E+00
POTENTIAL ENERGY[hartree] = -0.343348444523E+02 -0.343359210189E+02
- KINETIC ENERGY [hartree] = 0.548085949980E-02 0.660847043693E-02
+ KINETIC ENERGY [hartree] = 0.548085949980E-02 0.660847043694E-02
TEMPERATURE [K] = 230.762 278.238
- PRESSURE [bar] = 0.983216022828E+04 0.406705523837E+04
+ PRESSURE [bar] = 0.983216022830E+04 0.406705523838E+04
BAROSTAT TEMP[K] = 0.307314496233E+03 0.301871212475E+03
VOLUME[bohr^3] = 0.146213697152E+04 0.146019680886E+04
CELL LNTHS[bohr] = 0.1133288E+02 0.1136805E+02 0.1134923E+02
@@ -2525,7 +2525,7 @@
Total charge density on r-space grids: 0.0000041465
Total charge density g-space grids: 0.0000041465
- 1 P_Mix/Diag. 0.40E+00 0.1 0.00107554 -34.3352540192 -3.43E+01
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00107554 -34.3352540192 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999958925 0.0000041075
@@ -2585,9 +2585,9 @@
Overlap energy of the core charge distribution: 0.00000018283212
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.73315448073744
- Hartree energy: 35.88005586556997
- Exchange-correlation energy: -8.28268367596483
+ Core Hamiltonian energy: 25.73315448073749
+ Hartree energy: 35.88005586556994
+ Exchange-correlation energy: -8.28268367596485
Total energy: -34.33525423865498
@@ -2625,7 +2625,7 @@
Total charge density g-space grids: 0.0000041469
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.335254238655125
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.335254238655118
Centre of mass motion (COM): x = 0.0000485429
@@ -2639,10 +2639,10 @@
CONSERVED QUANTITY [hartree] = -0.343240142350E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 1.24 1.41
- ENERGY DRIFT PER ATOM [K] = 0.177681961288E+01 0.490708232990E+00
+ CPU TIME [s] = 0.82 0.95
+ ENERGY DRIFT PER ATOM [K] = 0.177681961326E+01 0.490708233457E+00
POTENTIAL ENERGY[hartree] = -0.343352542387E+02 -0.343358376714E+02
- KINETIC ENERGY [hartree] = 0.583503100013E-02 0.651179050733E-02
+ KINETIC ENERGY [hartree] = 0.583503100014E-02 0.651179050734E-02
TEMPERATURE [K] = 245.674 274.168
PRESSURE [bar] = 0.104711540465E+05 0.486756758939E+04
BAROSTAT TEMP[K] = 0.310553428613E+03 0.302956489493E+03
@@ -2760,7 +2760,7 @@
Total charge density on r-space grids: 0.0000041385
Total charge density g-space grids: 0.0000041385
- 1 P_Mix/Diag. 0.40E+00 0.1 0.00138632 -34.3361416658 -3.43E+01
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00138632 -34.3361416658 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999959314 0.0000040686
@@ -2820,9 +2820,9 @@
Overlap energy of the core charge distribution: 0.00000016762387
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.73166691930709
- Hartree energy: 35.88022197792310
- Exchange-correlation energy: -8.28225003553849
+ Core Hamiltonian energy: 25.73166691930710
+ Hartree energy: 35.88022197792311
+ Exchange-correlation energy: -8.28225003553850
Total energy: -34.33614206251409
@@ -2874,12 +2874,12 @@
CONSERVED QUANTITY [hartree] = -0.343240435951E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 1.24 1.39
- ENERGY DRIFT PER ATOM [K] = 0.231625222982E+00 0.461921231878E+00
+ CPU TIME [s] = 0.82 0.94
+ ENERGY DRIFT PER ATOM [K] = 0.231625222982E+00 0.461921232293E+00
POTENTIAL ENERGY[hartree] = -0.343361420625E+02 -0.343358714926E+02
- KINETIC ENERGY [hartree] = 0.664260109033E-02 0.652632501656E-02
+ KINETIC ENERGY [hartree] = 0.664260109034E-02 0.652632501656E-02
TEMPERATURE [K] = 279.675 274.780
- PRESSURE [bar] = 0.102444821549E+05 0.546500254111E+04
+ PRESSURE [bar] = 0.102444821550E+05 0.546500254112E+04
BAROSTAT TEMP[K] = 0.313914121128E+03 0.304174004119E+03
VOLUME[bohr^3] = 0.146348113782E+04 0.146085140764E+04
CELL LNTHS[bohr] = 0.1133155E+02 0.1137668E+02 0.1135246E+02
@@ -2995,7 +2995,7 @@
Total charge density on r-space grids: 0.0000040913
Total charge density g-space grids: 0.0000040913
- 1 P_Mix/Diag. 0.40E+00 0.1 0.00145198 -34.3370603409 -3.43E+01
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00145198 -34.3370603409 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999960154 0.0000039846
@@ -3043,7 +3043,7 @@
Total charge density on r-space grids: 0.0000040920
Total charge density g-space grids: 0.0000040920
- 7 DIIS/Diag. 0.18E-05 0.2 0.00000141 -34.3370608096 -3.66E-10
+ 7 DIIS/Diag. 0.18E-05 0.1 0.00000141 -34.3370608096 -3.66E-10
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999960152 0.0000039848
@@ -3051,7 +3051,7 @@
Total charge density on r-space grids: 0.0000040920
Total charge density g-space grids: 0.0000040920
- 8 DIIS/Diag. 0.13E-06 0.2 0.00000039 -34.3370608096 -1.98E-12
+ 8 DIIS/Diag. 0.13E-06 0.1 0.00000039 -34.3370608096 -1.97E-12
*** SCF run converged in 8 steps ***
@@ -3063,9 +3063,9 @@
Overlap energy of the core charge distribution: 0.00000014160098
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.72117325418716
- Hartree energy: 35.88678138309252
- Exchange-correlation energy: -8.27923449665615
+ Core Hamiltonian energy: 25.72117325418721
+ Hartree energy: 35.88678138309248
+ Exchange-correlation energy: -8.27923449665616
Total energy: -34.33706080960516
@@ -3103,7 +3103,7 @@
Total charge density g-space grids: 0.0000040920
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.337060809605106
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.337060809605120
Centre of mass motion (COM): x = 0.0000604847
@@ -3117,10 +3117,10 @@
CONSERVED QUANTITY [hartree] = -0.343240780538E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 1.58 1.41
- ENERGY DRIFT PER ATOM [K] = -0.158190851027E+01 0.257538257663E+00
+ CPU TIME [s] = 0.91 0.94
+ ENERGY DRIFT PER ATOM [K] = -0.158190851139E+01 0.257538257925E+00
POTENTIAL ENERGY[hartree] = -0.343370608096E+02 -0.343359904243E+02
- KINETIC ENERGY [hartree] = 0.747853960438E-02 0.662154647534E-02
+ KINETIC ENERGY [hartree] = 0.747853960439E-02 0.662154647534E-02
TEMPERATURE [K] = 314.871 278.789
PRESSURE [bar] = 0.931695792434E+04 0.585019807944E+04
BAROSTAT TEMP[K] = 0.317080554687E+03 0.305464659175E+03
@@ -3170,14 +3170,14 @@
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 45 0.000
- MP_Bcast 111 0.001 5. 0.88
- MP_Allreduce 1719 0.001 30. 43.37
+ MP_Bcast 111 0.000 5. 1.21
+ MP_Allreduce 1719 0.001 30. 57.97
MP_Sync 44 0.000
- MP_Alltoall 2559 0.002 3665. 5328.21
+ MP_Alltoall 2559 0.001 3665. 7421.41
MP_Wait 3072 0.001
- MP_ISend 1024 0.002 4431. 2468.52
- MP_IRecv 1024 0.001 4431. 7377.48
- MP_Memory 2976 0.002
+ MP_ISend 1024 0.001 4431. 3369.95
+ MP_IRecv 1024 0.000 4431. 10900.56
+ MP_Memory 2976 0.001
-------------------------------------------------------------------------------
@@ -3259,47 +3259,49 @@
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.002 0.002 14.187 14.187
- qs_mol_dyn_low 1 2.0 0.002 0.002 14.105 14.105
- qs_forces 11 3.9 0.000 0.000 14.078 14.078
- velocity_verlet 10 3.0 0.001 0.001 12.879 12.879
- qs_energies_scf 11 4.9 0.000 0.000 12.072 12.072
- scf_env_do_scf 11 5.9 0.000 0.000 10.978 10.978
- scf_env_do_scf_inner_loop 83 6.9 0.007 0.007 10.978 10.978
- rebuild_ks_matrix 94 8.5 0.000 0.000 7.079 7.079
- qs_ks_build_kohn_sham_matrix 94 9.5 0.012 0.012 7.079 7.079
- qs_ks_update_qs_env 83 7.9 0.001 0.001 5.768 5.768
- qs_rho_update_rho 94 8.0 0.000 0.000 5.683 5.683
- calculate_rho_elec 94 9.0 4.027 4.027 5.682 5.682
- sum_up_and_integrate 94 10.5 0.023 0.023 5.152 5.152
- integrate_v_rspace 94 11.5 4.174 4.174 5.130 5.130
- fft_wrap_pw1pw2 951 11.9 0.007 0.007 3.113 3.113
- fft_wrap_pw1pw2_100 387 12.4 0.134 0.134 2.762 2.762
- fft3d_s 952 13.9 2.108 2.108 2.124 2.124
- density_rs2pw 94 10.0 0.002 0.002 1.642 1.642
- qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.314 1.314
- potential_pw2rs 94 12.5 0.004 0.004 0.946 0.946
- qs_vxc_create 94 10.5 0.001 0.001 0.762 0.762
- xc_vxc_pw_create 94 11.5 0.075 0.075 0.761 0.761
- init_scf_run 11 5.9 0.001 0.001 0.710 0.710
- scf_env_initial_rho_setup 11 6.9 0.000 0.000 0.707 0.707
- xc_rho_set_and_dset_create 94 12.5 0.002 0.002 0.686 0.686
- wfi_extrapolate 11 7.9 0.000 0.000 0.663 0.663
- xc_functional_eval 94 13.5 0.656 0.656 0.656 0.656
- qs_env_rebuild_pw_env 23 4.9 0.000 0.000 0.647 0.647
- pw_env_rebuild 11 6.0 0.003 0.003 0.647 0.647
- pw_grid_setup 44 7.0 0.025 0.025 0.593 0.593
- pw_grid_sort 44 8.0 0.258 0.258 0.519 0.519
- pw_gather_s 481 13.4 0.491 0.491 0.491 0.491
- pw_poisson_solve 94 10.5 0.287 0.287 0.419 0.419
- pw_scatter_s 470 14.4 0.343 0.343 0.343 0.343
- fft_wrap_pw1pw2_40 188 13.2 0.011 0.011 0.295 0.295
+ CP2K 1 1.0 0.003 0.003 9.446 9.446
+ qs_mol_dyn_low 1 2.0 0.002 0.002 9.373 9.373
+ qs_forces 11 3.9 0.000 0.000 9.353 9.353
+ velocity_verlet 10 3.0 0.001 0.001 8.512 8.512
+ qs_energies_scf 11 4.9 0.000 0.000 7.922 7.922
+ scf_env_do_scf 11 5.9 0.000 0.000 7.164 7.164
+ scf_env_do_scf_inner_loop 83 6.9 0.005 0.005 7.163 7.163
+ rebuild_ks_matrix 94 8.5 0.000 0.000 4.670 4.670
+ qs_ks_build_kohn_sham_matrix 94 9.5 0.009 0.009 4.670 4.670
+ qs_ks_update_qs_env 83 7.9 0.001 0.001 3.830 3.830
+ qs_rho_update_rho 94 8.0 0.000 0.000 3.660 3.660
+ calculate_rho_elec 94 9.0 2.621 2.621 3.660 3.660
+ sum_up_and_integrate 94 10.5 0.017 0.017 3.255 3.255
+ integrate_v_rspace 94 11.5 2.647 2.647 3.238 3.238
+ fft_wrap_pw1pw2 951 11.9 0.005 0.005 1.862 1.862
+ fft_wrap_pw1pw2_100 387 12.4 0.109 0.109 1.618 1.618
+ fft3d_s 952 13.9 1.302 1.302 1.320 1.320
+ density_rs2pw 94 10.0 0.001 0.001 1.024 1.024
+ qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.843 0.843
+ potential_pw2rs 94 12.5 0.003 0.003 0.584 0.584
+ qs_env_rebuild_pw_env 23 4.9 0.000 0.000 0.557 0.557
+ pw_env_rebuild 11 6.0 0.002 0.002 0.557 0.557
+ qs_vxc_create 94 10.5 0.001 0.001 0.529 0.529
+ xc_vxc_pw_create 94 11.5 0.078 0.078 0.528 0.528
+ pw_grid_setup 44 7.0 0.019 0.019 0.515 0.515
+ init_scf_run 11 5.9 0.000 0.000 0.490 0.490
+ scf_env_initial_rho_setup 11 6.9 0.000 0.000 0.487 0.487
+ pw_grid_sort 44 8.0 0.201 0.201 0.458 0.458
+ xc_rho_set_and_dset_create 94 12.5 0.001 0.001 0.449 0.449
+ wfi_extrapolate 11 7.9 0.000 0.000 0.445 0.445
+ xc_functional_eval 94 13.5 0.421 0.421 0.421 0.421
+ pw_poisson_solve 94 10.5 0.280 0.280 0.395 0.395
+ sort_shells 44 9.0 0.257 0.257 0.257 0.257
+ pw_gather_s 481 13.4 0.227 0.227 0.227 0.227
+ fft_wrap_pw1pw2_40 188 13.2 0.009 0.009 0.205 0.205
+ pw_copy 785 12.5 0.204 0.204 0.204 0.204
+ pw_scatter_s 470 14.4 0.193 0.193 0.193 0.193
-------------------------------------------------------------------------------
- **** **** ****** ** PROGRAM ENDED AT 2016-06-11 10:35:27.590
- ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ **** **** ****** ** PROGRAM ENDED AT 2016-06-13 12:07:32.232
+ ***** ** *** *** ** PROGRAM RAN ON lenovo700
** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 5514
+ ***** ** ** ** ** PROGRAM PROCESS ID 30558
**** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/md/npt
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
index f2623ea..56f22c2 100644
--- 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
@@ -1,12 +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 5.414899533
- 2 1.000000 0.005583688 235.091633019 -34.328790653 -34.323206964 2.154411584
- 3 1.500000 0.004815598 202.752506973 -34.327998978 -34.323183380 2.151178669
- 4 2.000000 0.004566544 192.266488819 -34.327754290 -34.323187747 2.153232291
- 5 2.500000 0.004788928 201.629598676 -34.327997890 -34.323208962 2.147207047
- 6 3.000000 0.005184860 218.299664775 -34.328412394 -34.323227533 2.143539461
- 7 3.500000 0.005470470 230.324748557 -34.328704052 -34.323233583 1.394323290
- 8 4.000000 0.005526692 232.691881533 -34.328757407 -34.323230715 2.172615763
- 9 4.500000 0.005371243 226.146979313 -34.328598255 -34.323227013 2.138109658
- 10 5.000000 0.005062914 213.165337396 -34.328287038 -34.323224123 2.151595352
+ 1 0.500000 0.006533348 275.075405378 -34.329778993 -34.323245645 4.509932898
+ 2 1.000000 0.005583688 235.091633019 -34.328790653 -34.323206964 1.747029864
+ 3 1.500000 0.004815598 202.752506973 -34.327998978 -34.323183380 1.775364981
+ 4 2.000000 0.004566544 192.266488819 -34.327754290 -34.323187747 1.743290058
+ 5 2.500000 0.004788928 201.629598676 -34.327997890 -34.323208962 1.722652494
+ 6 3.000000 0.005184860 218.299664775 -34.328412394 -34.323227533 1.726261713
+ 7 3.500000 0.005470470 230.324748557 -34.328704052 -34.323233583 1.125520098
+ 8 4.000000 0.005526692 232.691881533 -34.328757407 -34.323230715 1.758628617
+ 9 4.500000 0.005371243 226.146979313 -34.328598255 -34.323227013 1.736696822
+ 10 5.000000 0.005062914 213.165337396 -34.328287038 -34.323224123 1.731137692
diff --git a/test/unittests/cp2k_2.6.2/md/nve/H2O-32-1.stress b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-1.stress
new file mode 100644
index 0000000..c5a7279
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-1.stress
@@ -0,0 +1,12 @@
+# Step Time [fs] xx [bar] xy [bar] xz [bar] yx [bar] yy [bar] yz [bar] zx [bar] zy [bar] zz [bar]
+ 0 0.000 3188.5381565467 -910.2707492147 -386.3720503451 -910.2707492147 1595.9782110598 -95.0502014410 -386.3720503451 -95.0502014410 1388.9989761559
+ 1 0.500 2768.9454897172 -1030.8010041752 -1513.5283901605 -1030.8010041752 2170.9082578351 47.6901641714 -1513.5283901605 47.6901641714 1394.4156422630
+ 2 1.000 2027.6966344004 -964.6037791919 -2366.5620483656 -964.6037791919 2426.0161743730 188.1902150437 -2366.5620483656 188.1902150437 1220.5743970236
+ 3 1.500 1001.4586030693 -707.6691243940 -2822.0793506936 -707.6691243940 2310.4643572158 298.8886807875 -2822.0793506936 298.8886807875 886.4284757691
+ 4 2.000 -223.0759992619 -289.5766423965 -2838.1956670980 -289.5766423965 1838.3430325624 354.9795374366 -2838.1956670980 354.9795374366 428.7697054591
+ 5 2.500 -1516.4620326882 228.5480546051 -2450.2192168589 228.5480546051 1087.8444542250 342.5326078152 -2450.2192168589 342.5326078152 -92.3575964328
+ 6 3.000 -2718.1530466205 766.6607468116 -1746.3712491068 766.6607468116 178.2562259178 261.5771290575 -1746.3712491068 261.5771290575 -603.1238347886
+ 7 3.500 -3655.8283071244 1243.5845231699 -836.4733793151 1243.5845231699 -760.6918189509 123.9547839784 -836.4733793151 123.9547839784 -1032.7376376763
+ 8 4.000 -4180.4600166230 1592.2212773121 173.2273916320 1592.2212773121 -1611.4078109125 -51.2035587799 173.2273916320 -51.2035587799 -1323.8694355803
+ 9 4.500 -4207.7062193525 1768.3572863524 1188.7544063041 1768.3572863524 -2279.0968250839 -241.6347039653 1188.7544063041 -241.6347039653 -1433.8355926924
+ 10 5.000 -3741.3379979342 1754.0704259022 2125.6524791911 1754.0704259022 -2698.5126532575 -423.9403447230 2125.6524791911 -423.9403447230 -1336.7518279209
diff --git a/test/unittests/cp2k_2.6.2/md/nve/H2O-32-frc-1.xyz b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-frc-1.xyz
new file mode 100644
index 0000000..830484d
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-frc-1.xyz
@@ -0,0 +1,88 @@
+ 6
+ i = 0, time = 0.000, E = -34.3303964710
+ O -0.0051113524 -0.0116682698 -0.0173716502
+ O 0.0031727484 -0.0214847893 0.0029206097
+ H -0.0111148574 0.0131903452 0.0096270538
+ H 0.0162471668 -0.0006417640 0.0094661991
+ H -0.0139497666 0.0106352478 0.0061900539
+ H 0.0114080321 0.0105987085 -0.0115332886
+ 6
+ i = 1, time = 0.500, E = -34.3297789925
+ O 0.0104184711 -0.0147492931 -0.0106087690
+ O 0.0077529156 -0.0335024380 0.0029360038
+ H -0.0103819564 0.0140443537 0.0115032675
+ H -0.0005638016 0.0013812971 0.0013014818
+ H -0.0230397325 0.0183506751 0.0109135842
+ H 0.0160931356 0.0147332260 -0.0164120809
+ 6
+ i = 2, time = 1.000, E = -34.3287906528
+ O 0.0225449677 -0.0158482967 -0.0035486174
+ O 0.0113045381 -0.0411954844 0.0017851754
+ H -0.0081058938 0.0127629308 0.0119485360
+ H -0.0158049093 0.0034249646 -0.0058808815
+ H -0.0291726943 0.0237981010 0.0143670588
+ H 0.0185824665 0.0168852242 -0.0185461410
+ 6
+ i = 3, time = 1.500, E = -34.3279989781
+ O 0.0301292557 -0.0149239480 0.0029973834
+ O 0.0129491199 -0.0427906935 -0.0000589924
+ H -0.0044049345 0.0095586397 0.0110741967
+ H -0.0277182746 0.0053527699 -0.0114121937
+ H -0.0306922598 0.0256759188 0.0156813735
+ H 0.0181696678 0.0166148326 -0.0176304536
+ 6
+ i = 4, time = 2.000, E = -34.3277542904
+ O 0.0331718646 -0.0123466768 0.0084970575
+ O 0.0123031729 -0.0379119181 -0.0019452077
+ H 0.0003664989 0.0050061256 0.0092291761
+ H -0.0357362404 0.0070718099 -0.0150566089
+ H -0.0270726116 0.0234577585 0.0144494433
+ H 0.0147692160 0.0140427165 -0.0140189802
+ 6
+ i = 5, time = 2.500, E = -34.3279978897
+ O 0.0322752582 -0.0087239378 0.0125543535
+ O 0.0097038281 -0.0277783493 -0.0033503256
+ H 0.0056660495 -0.0001430110 0.0068640720
+ H -0.0400333118 0.0084921474 -0.0167883893
+ H -0.0192363915 0.0176437422 0.0108802262
+ H 0.0090136001 0.0097870683 -0.0085687914
+ 6
+ i = 6, time = 3.000, E = -34.3284123938
+ O 0.0281662678 -0.0046881479 0.0148296955
+ O 0.0060040547 -0.0146480193 -0.0040490901
+ H 0.0108475167 -0.0051588873 0.0044067330
+ H -0.0408814111 0.0095038932 -0.0166358603
+ H -0.0090712790 0.0095284617 0.0056498749
+ H 0.0020807572 0.0046966693 -0.0023430550
+ 6
+ i = 7, time = 3.500, E = -34.3287040522
+ O 0.0214183025 -0.0007505469 0.0150118640
+ O 0.0021350440 -0.0009240315 -0.0040789292
+ H 0.0152881345 -0.0094608859 0.0021918792
+ H -0.0383522483 0.0099829458 -0.0145984164
+ H 0.0014008229 0.0007139130 -0.0003533513
+ H -0.0047493882 -0.0004352835 0.0036972916
+ 6
+ i = 8, time = 4.000, E = -34.3287574070
+ O 0.0123774810 0.0027469390 0.0128137710
+ O -0.0012358484 0.0115233857 -0.0036056635
+ H 0.0185065185 -0.0126488899 0.0004490628
+ H -0.0322717825 0.0098097107 -0.0106257864
+ H 0.0106627427 -0.0073787658 -0.0062168665
+ H -0.0105702119 -0.0050282434 0.0088778036
+ 6
+ i = 9, time = 4.500, E = -34.3285982555
+ O 0.0012986124 0.0055958132 0.0080268729
+ O -0.0037946089 0.0215470472 -0.0028031321
+ H 0.0202015298 -0.0144688984 -0.0006764244
+ H -0.0224236823 0.0088983437 -0.0046822398
+ H 0.0178766967 -0.0138368861 -0.0111595296
+ H -0.0149760490 -0.0087128434 0.0128179743
+ 6
+ i = 10, time = 5.000, E = -34.3282870379
+ O -0.0113686409 0.0076384898 0.0006427492
+ O -0.0055062210 0.0286073756 -0.0018076711
+ H 0.0202130994 -0.0147546410 -0.0010870336
+ H -0.0091230759 0.0072344012 0.0031139494
+ H 0.0227426182 -0.0183175217 -0.0146901267
+ H -0.0178560776 -0.0112779270 0.0153524783
diff --git a/test/unittests/cp2k_2.6.2/md/nve/H2O-32-vel-1.xyz b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-vel-1.xyz
new file mode 100644
index 0000000..8e98ae4
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/md/nve/H2O-32-vel-1.xyz
@@ -0,0 +1,88 @@
+ 6
+ i = 0, time = 0.000, E = -34.3303964710
+ O 0.0000299284 0.0000082360 -0.0000216368
+ O -0.0001665963 0.0001143863 -0.0000622640
+ H -0.0005732926 -0.0003112611 -0.0007149779
+ H 0.0013083605 -0.0009262219 0.0006258560
+ H 0.0012002313 -0.0003701042 0.0002810523
+ H 0.0002340810 -0.0003388418 0.0011398583
+ 6
+ i = 1, time = 0.500, E = -34.3297789925
+ O 0.0000318091 -0.0000011257 -0.0000315523
+ O -0.0001627246 0.0000949003 -0.0000601886
+ H -0.0006942143 -0.0001580632 -0.0005961178
+ H 0.0013965809 -0.0009220620 0.0006864253
+ H 0.0009921617 -0.0002070555 0.0003772619
+ H 0.0003887778 -0.0001963472 0.0009826628
+ 6
+ i = 2, time = 1.000, E = -34.3287906528
+ O 0.0000434905 -0.0000119687 -0.0000365693
+ O -0.0001559711 0.0000684294 -0.0000585155
+ H -0.0007982103 -0.0000072696 -0.0004641991
+ H 0.0013045053 -0.0008950263 0.0006606657
+ H 0.0006984616 0.0000300355 0.0005194680
+ H 0.0005838315 -0.0000184903 0.0007860194
+ 6
+ i = 3, time = 1.500, E = -34.3279989781
+ O 0.0000621568 -0.0000228735 -0.0000367647
+ O -0.0001473763 0.0000386669 -0.0000579038
+ H -0.0008685849 0.0001182914 -0.0003346940
+ H 0.0010596831 -0.0008456506 0.0005633905
+ H 0.0003617154 0.0003083317 0.0006884934
+ H 0.0007905658 0.0001699508 0.0005825225
+ 6
+ i = 4, time = 2.000, E = -34.3277542904
+ O 0.0000845891 -0.0000325375 -0.0000326914
+ O -0.0001384275 0.0000100680 -0.0000586140
+ H -0.0008913015 0.0002002196 -0.0002204855
+ H 0.0007027452 -0.0007757612 0.0004145009
+ H 0.0000367823 0.0005847135 0.0008579822
+ H 0.0009758503 0.0003424026 0.0004044913
+ 6
+ i = 5, time = 2.500, E = -34.3279978897
+ O 0.0001077818 -0.0000400044 -0.0000252313
+ O -0.0001306288 -0.0000132109 -0.0000604906
+ H -0.0008573679 0.0002275751 -0.0001299594
+ H 0.0002765341 -0.0006882124 0.0002353696
+ H -0.0002237104 0.0008159135 0.0010004641
+ H 0.0011096310 0.0004764474 0.0002774328
+ 6
+ i = 6, time = 3.000, E = -34.3284123938
+ O 0.0001292006 -0.0000447573 -0.0000155271
+ O -0.0001250624 -0.0000282456 -0.0000631128
+ H -0.0007644774 0.0001977514 -0.0000665600
+ H -0.0001786192 -0.0005869829 0.0000473549
+ H -0.0003829438 0.0009687598 0.0010934476
+ H 0.0011720378 0.0005579199 0.0002160526
+ 6
+ i = 7, time = 3.500, E = -34.3287040522
+ O 0.0001467721 -0.0000466846 -0.0000049521
+ O -0.0001221781 -0.0000337639 -0.0000659931
+ H -0.0006174618 0.0001155138 -0.0000294422
+ H -0.0006243164 -0.0004773675 -0.0001283410
+ H -0.0004260909 0.0010263742 0.0011232410
+ H 0.0011570265 0.0005818906 0.0002236703
+ 6
+ i = 8, time = 4.000, E = -34.3287574070
+ O 0.0001587484 -0.0000459771 0.0000049086
+ O -0.0001218595 -0.0000300078 -0.0000687164
+ H -0.0004273636 -0.0000088559 -0.0000145866
+ H -0.0010215835 -0.0003660318 -0.0002702296
+ H -0.0003582322 0.0009888837 0.0010862829
+ H 0.0010708523 0.0005511577 0.0002944065
+ 6
+ i = 9, time = 4.500, E = -34.3285982555
+ O 0.0001635949 -0.0000430207 0.0000122940
+ O -0.0001236421 -0.0000182885 -0.0000709875
+ H -0.0002096270 -0.0001613961 -0.0000158655
+ H -0.0013292509 -0.0002607972 -0.0003563387
+ H -0.0001976950 0.0008695436 0.0009885390
+ H 0.0009271520 0.0004738628 0.0004164474
+ 6
+ i = 10, time = 5.000, E = -34.3282870379
+ O 0.0001600263 -0.0000383308 0.0000153662
+ O -0.0001269381 -0.0000005151 -0.0000726214
+ H 0.0000177093 -0.0003257814 -0.0000257852
+ H -0.0015067045 -0.0001700489 -0.0003651605
+ H 0.0000307926 0.0006886719 0.0008431321
+ H 0.0007424681 0.0003614127 0.0005749089
diff --git a/test/unittests/cp2k_2.6.2/md/nve/unittest.out b/test/unittests/cp2k_2.6.2/md/nve/unittest.out
index a96de89..579c03f 100644
--- a/test/unittests/cp2k_2.6.2/md/nve/unittest.out
+++ b/test/unittests/cp2k_2.6.2/md/nve/unittest.out
@@ -9,10 +9,10 @@
DBCSR| Communication thread load 87
- **** **** ****** ** PROGRAM STARTED AT 2016-06-11 10:42:16.347
- ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ **** **** ****** ** PROGRAM STARTED AT 2016-06-13 12:25:52.025
+ ***** ** *** *** ** PROGRAM STARTED ON lenovo700
** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 6029
+ ***** ** ** ** ** PROGRAM PROCESS ID 31369
**** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/md/nve
@@ -20,8 +20,8 @@
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 at ma 13.6.2016 11.25.35 +0300
+ CP2K| Program compiled on lenovo700
CP2K| Program compiled for Linux-x86-64-gfortran_basic
CP2K| Input file name H2O-32.inp
@@ -45,13 +45,13 @@
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
- MEMORY| MemTotal 8070364 8070364 8070364 8070364
- MEMORY| MemFree 2720624 2720624 2720624 2720624
- MEMORY| Buffers 889060 889060 889060 889060
- MEMORY| Cached 1778116 1778116 1778116 1778116
- MEMORY| Slab 495496 495496 495496 495496
- MEMORY| SReclaimable 458212 458212 458212 458212
- MEMORY| MemLikelyFree 5846012 5846012 5846012 5846012
+ MEMORY| MemTotal 7962024 7962024 7962024 7962024
+ MEMORY| MemFree 478928 478928 478928 478928
+ MEMORY| Buffers 534060 534060 534060 534060
+ MEMORY| Cached 3627836 3627836 3627836 3627836
+ MEMORY| Slab 352052 352052 352052 352052
+ MEMORY| SReclaimable 300796 300796 300796 300796
+ MEMORY| MemLikelyFree 4941620 4941620 4941620 4941620
*** Fundamental physical constants (SI units) ***
@@ -600,7 +600,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.62083394 -34.1458289065 -1.27E-01
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002918 -0.0000002918
@@ -608,7 +608,7 @@
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
+ 3 P_Mix/Diag. 0.40E+00 0.2 0.37286315 -34.2212938321 -7.55E-02
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000003015 -0.0000003015
@@ -616,7 +616,7 @@
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
+ 4 P_Mix/Diag. 0.40E+00 0.2 0.22179103 -34.2654647104 -4.42E-02
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000003071 -0.0000003071
@@ -624,7 +624,7 @@
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
+ 5 P_Mix/Diag. 0.40E+00 0.2 0.13209640 -34.2916072186 -2.61E-02
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000003104 -0.0000003104
@@ -632,7 +632,7 @@
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
+ 6 P_Mix/Diag. 0.40E+00 0.2 0.07865708 -34.3071779376 -1.56E-02
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000003124 -0.0000003124
@@ -640,7 +640,7 @@
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
+ 7 DIIS/Diag. 0.72E-03 0.2 0.04636610 -34.3164833578 -9.31E-03
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000003151 -0.0000003151
@@ -648,7 +648,7 @@
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
+ 8 DIIS/Diag. 0.20E-04 0.2 0.00009762 -34.3303964698 -1.39E-02
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000003152 -0.0000003152
@@ -656,7 +656,7 @@
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
+ 9 DIIS/Diag. 0.49E-05 0.2 0.00001488 -34.3303964709 -1.14E-09
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000003151 -0.0000003151
@@ -664,7 +664,7 @@
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
+ 10 DIIS/Diag. 0.52E-05 0.2 0.00000662 -34.3303964709 -1.92E-11
*** SCF run converged in 10 steps ***
@@ -676,11 +676,11 @@
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
+ Core Hamiltonian energy: 25.75907029299689
+ Hartree energy: 35.86422520296502
+ Exchange-correlation energy: -8.28791105089048
- Total energy: -34.33039647094518
+ Total energy: -34.33039647094519
MULLIKEN POPULATION ANALYSIS
@@ -692,7 +692,7 @@
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
+ # Total charge 16.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -770,7 +770,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.02774880 -34.3296113933 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002734 -0.0000002734
@@ -778,7 +778,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.01951991 -34.3296787431 -6.73E-05
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002744 -0.0000002744
@@ -794,7 +794,7 @@
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
+ 4 DIIS/Diag. 0.53E-03 0.2 0.00066613 -34.3297788448 -5.95E-05
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002751 -0.0000002751
@@ -802,7 +802,7 @@
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
+ 5 DIIS/Diag. 0.98E-03 0.2 0.00064127 -34.3297784568 3.88E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002751 -0.0000002751
@@ -818,7 +818,7 @@
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
+ 7 DIIS/Diag. 0.15E-04 0.2 0.00001586 -34.3297789923 -1.81E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002752 -0.0000002752
@@ -838,7 +838,7 @@
Overlap energy of the core charge distribution: 0.00000019249220
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.76511274578137
+ Core Hamiltonian energy: 25.76511274578135
Hartree energy: 35.86024116760368
Exchange-correlation energy: -8.28935200655925
@@ -892,7 +892,7 @@
CONSERVED QUANTITY [hartree] = -0.343232456449E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 5.41 5.41
+ CPU TIME [s] = 4.51 4.51
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
@@ -939,7 +939,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00659104 -34.3287800283 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002336 -0.0000002336
@@ -947,7 +947,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00501583 -34.3287842906 -4.26E-06
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002335 -0.0000002335
@@ -955,7 +955,7 @@
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
+ 3 DIIS/Diag. 0.21E-03 0.2 0.00258674 -34.3287868703 -2.58E-06
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002334 -0.0000002334
@@ -971,7 +971,7 @@
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
+ 5 DIIS/Diag. 0.48E-03 0.2 0.00029891 -34.3287905806 6.06E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002334 -0.0000002334
@@ -979,7 +979,7 @@
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
+ 6 DIIS/Diag. 0.23E-03 0.2 0.00022635 -34.3287906377 -5.71E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000002334 -0.0000002334
@@ -987,7 +987,7 @@
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
+ 7 DIIS/Diag. 0.59E-05 0.2 0.00000475 -34.3287906527 -1.50E-08
*** SCF run converged in 7 steps ***
@@ -999,9 +999,9 @@
Overlap energy of the core charge distribution: 0.00000020623838
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.75507690270123
- Hartree energy: 35.86807754887058
- Exchange-correlation energy: -8.28616421871344
+ Core Hamiltonian energy: 25.75507690270120
+ Hartree energy: 35.86807754887060
+ Exchange-correlation energy: -8.28616421871343
Total energy: -34.32879065273292
@@ -1039,7 +1039,7 @@
Total charge density g-space grids: -0.0000001846
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328790652750712
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328790652750726
Centre of mass motion (COM): x = 0.0000000879
@@ -1053,8 +1053,8 @@
CONSERVED QUANTITY [hartree] = -0.343232069643E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.15 3.78
- ENERGY DRIFT PER ATOM [K] = 0.337732155560E+01 0.168866077780E+01
+ CPU TIME [s] = 1.75 3.13
+ ENERGY DRIFT PER ATOM [K] = 0.337732155485E+01 0.168866077743E+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
@@ -1100,7 +1100,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00332546 -34.3279972475 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001884 -0.0000001884
@@ -1108,7 +1108,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00240315 -34.3279979326 -6.85E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001883 -0.0000001883
@@ -1116,7 +1116,7 @@
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
+ 3 DIIS/Diag. 0.62E-04 0.2 0.00124895 -34.3279983557 -4.23E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001882 -0.0000001882
@@ -1140,7 +1140,7 @@
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
+ 6 DIIS/Diag. 0.29E-04 0.2 0.00003858 -34.3279989776 -3.38E-09
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001882 -0.0000001882
@@ -1214,8 +1214,8 @@
CONSERVED QUANTITY [hartree] = -0.343231833800E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.15 3.24
- ENERGY DRIFT PER ATOM [K] = 0.461854413395E+01 0.266528856318E+01
+ CPU TIME [s] = 1.78 2.68
+ ENERGY DRIFT PER ATOM [K] = 0.461854413395E+01 0.266528856293E+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
@@ -1261,7 +1261,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00128263 -34.3277537893 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001386 -0.0000001386
@@ -1269,7 +1269,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00110377 -34.3277539868 -1.98E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001387 -0.0000001387
@@ -1277,7 +1277,7 @@
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
+ 3 DIIS/Diag. 0.42E-04 0.2 0.00056487 -34.3277541096 -1.23E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001387 -0.0000001387
@@ -1285,7 +1285,7 @@
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
+ 4 DIIS/Diag. 0.35E-04 0.2 0.00007055 -34.3277542899 -1.80E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001387 -0.0000001387
@@ -1293,7 +1293,7 @@
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
+ 5 DIIS/Diag. 0.97E-04 0.2 0.00008362 -34.3277542872 2.72E-09
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001387 -0.0000001387
@@ -1301,7 +1301,7 @@
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
+ 6 DIIS/Diag. 0.30E-04 0.2 0.00003299 -34.3277542901 -2.88E-09
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000001387 -0.0000001387
@@ -1309,7 +1309,7 @@
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
+ 7 DIIS/Diag. 0.26E-05 0.2 0.00000185 -34.3277542904 -2.89E-10
*** SCF run converged in 7 steps ***
@@ -1321,9 +1321,9 @@
Overlap energy of the core charge distribution: 0.00000016963001
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.68911260163325
+ Core Hamiltonian energy: 25.68911260163326
Hartree energy: 35.91597679859386
- Exchange-correlation energy: -8.26706276841987
+ Exchange-correlation energy: -8.26706276841986
Total energy: -34.32775429039241
@@ -1375,10 +1375,10 @@
CONSERVED QUANTITY [hartree] = -0.343231877469E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.15 2.97
- ENERGY DRIFT PER ATOM [K] = 0.438871760247E+01 0.309614582300E+01
+ CPU TIME [s] = 1.74 2.44
+ ENERGY DRIFT PER ATOM [K] = 0.438871760285E+01 0.309614582291E+01
POTENTIAL ENERGY[hartree] = -0.343277542904E+02 -0.343285807284E+02
- KINETIC ENERGY [hartree] = 0.456654350094E-02 0.537479441550E-02
+ KINETIC ENERGY [hartree] = 0.456654350095E-02 0.537479441550E-02
TEMPERATURE [K] = 192.266 226.297
PRESSURE [bar] = 0.681345579587E+03 0.152091206420E+04
*******************************************************************************
@@ -1422,7 +1422,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00145705 -34.3279973504 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000860 -0.0000000860
@@ -1430,7 +1430,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00127793 -34.3279975608 -2.10E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000860 -0.0000000860
@@ -1438,7 +1438,7 @@
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
+ 3 DIIS/Diag. 0.46E-04 0.2 0.00065443 -34.3279976937 -1.33E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000861 -0.0000000861
@@ -1446,7 +1446,7 @@
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
+ 4 DIIS/Diag. 0.37E-04 0.2 0.00007665 -34.3279978892 -1.95E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000861 -0.0000000861
@@ -1454,7 +1454,7 @@
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
+ 5 DIIS/Diag. 0.10E-03 0.2 0.00008942 -34.3279978864 2.80E-09
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000861 -0.0000000861
@@ -1462,7 +1462,7 @@
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
+ 6 DIIS/Diag. 0.33E-04 0.2 0.00003834 -34.3279978893 -2.94E-09
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000861 -0.0000000861
@@ -1482,11 +1482,11 @@
Overlap energy of the core charge distribution: 0.00000012679646
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.64083925644901
- Hartree energy: 35.95033978458976
- Exchange-correlation energy: -8.25339596567450
+ Core Hamiltonian energy: 25.64083925644904
+ Hartree energy: 35.95033978458973
+ Exchange-correlation energy: -8.25339596567451
- Total energy: -34.32799788966895
+ Total energy: -34.32799788966896
MULLIKEN POPULATION ANALYSIS
@@ -1498,7 +1498,7 @@
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
+ # Total charge 16.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -1536,12 +1536,12 @@
CONSERVED QUANTITY [hartree] = -0.343232089619E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.15 2.80
- ENERGY DRIFT PER ATOM [K] = 0.327219228314E+01 0.313135511503E+01
+ CPU TIME [s] = 1.72 2.30
+ ENERGY DRIFT PER ATOM [K] = 0.327219228314E+01 0.313135511496E+01
POTENTIAL ENERGY[hartree] = -0.343279978897E+02 -0.343284641607E+02
- KINETIC ENERGY [hartree] = 0.478892780060E-02 0.525762109252E-02
+ KINETIC ENERGY [hartree] = 0.478892780061E-02 0.525762109252E-02
TEMPERATURE [K] = 201.630 221.363
- PRESSURE [bar] = -0.173658391634E+03 0.118199797303E+04
+ PRESSURE [bar] = -0.173658391632E+03 0.118199797304E+04
*******************************************************************************
@@ -1583,7 +1583,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00123890 -34.3284120683 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000325 -0.0000000325
@@ -1591,7 +1591,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00102669 -34.3284121956 -1.27E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000325 -0.0000000325
@@ -1599,7 +1599,7 @@
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
+ 3 DIIS/Diag. 0.36E-04 0.2 0.00052615 -34.3284122757 -8.01E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000325 -0.0000000325
@@ -1607,7 +1607,7 @@
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
+ 4 DIIS/Diag. 0.29E-04 0.2 0.00004993 -34.3284123935 -1.18E-07
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000325 -0.0000000325
@@ -1615,7 +1615,7 @@
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
+ 5 DIIS/Diag. 0.71E-04 0.2 0.00005985 -34.3284123921 1.38E-09
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000325 -0.0000000325
@@ -1623,7 +1623,7 @@
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
+ 6 DIIS/Diag. 0.26E-04 0.2 0.00003039 -34.3284123935 -1.46E-09
Trace(PS): 16.0000000000
Electronic density on regular grids: -16.0000000325 -0.0000000325
@@ -1631,7 +1631,7 @@
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
+ 7 DIIS/Diag. 0.21E-05 0.2 0.00000154 -34.3284123938 -2.18E-10
*** SCF run converged in 7 steps ***
@@ -1643,9 +1643,9 @@
Overlap energy of the core charge distribution: 0.00000008723216
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.59111064373449
- Hartree energy: 35.98565017274409
- Exchange-correlation energy: -8.23939220564285
+ Core Hamiltonian energy: 25.59111064373451
+ Hartree energy: 35.98565017274408
+ Exchange-correlation energy: -8.23939220564286
Total energy: -34.32841239376178
@@ -1683,7 +1683,7 @@
Total charge density g-space grids: -0.0000000579
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328412393763934
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328412393763919
Centre of mass motion (COM): x = -0.0000024706
@@ -1697,8 +1697,8 @@
CONSERVED QUANTITY [hartree] = -0.343232275333E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.14 2.69
- ENERGY DRIFT PER ATOM [K] = 0.229479431151E+01 0.299192831445E+01
+ CPU TIME [s] = 1.73 2.20
+ ENERGY DRIFT PER ATOM [K] = 0.229479431226E+01 0.299192831451E+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
@@ -1744,7 +1744,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00073750 -34.3287039410 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999801 0.0000000199
@@ -1752,7 +1752,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00050282 -34.3287039857 -4.47E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999801 0.0000000199
@@ -1760,7 +1760,7 @@
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
+ 3 DIIS/Diag. 0.18E-04 0.2 0.00026074 -34.3287040127 -2.70E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999801 0.0000000199
@@ -1768,7 +1768,7 @@
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
+ 4 DIIS/Diag. 0.15E-04 0.2 0.00000617 -34.3287040522 -3.95E-08
*** SCF run converged in 4 steps ***
@@ -1780,11 +1780,11 @@
Overlap energy of the core charge distribution: 0.00000005921810
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.54730077591884
- Hartree energy: 36.01683985530925
+ Core Hamiltonian energy: 25.54730077591887
+ Hartree energy: 36.01683985530924
Exchange-correlation energy: -8.22706365078376
- Total energy: -34.32870405216723
+ Total energy: -34.32870405216721
MULLIKEN POPULATION ANALYSIS
@@ -1796,7 +1796,7 @@
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
+ # Total charge 16.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -1834,12 +1834,12 @@
CONSERVED QUANTITY [hartree] = -0.343232335826E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 1.39 2.51
- ENERGY DRIFT PER ATOM [K] = 0.197642382700E+01 0.284685624481E+01
+ CPU TIME [s] = 1.13 2.05
+ ENERGY DRIFT PER ATOM [K] = 0.197642382737E+01 0.284685624492E+01
POTENTIAL ENERGY[hartree] = -0.343287040522E+02 -0.343284910356E+02
- KINETIC ENERGY [hartree] = 0.547046960752E-02 0.527763364699E-02
+ KINETIC ENERGY [hartree] = 0.547046960753E-02 0.527763364699E-02
TEMPERATURE [K] = 230.325 222.206
- PRESSURE [bar] = -0.181641925459E+04 0.435128151251E+03
+ PRESSURE [bar] = -0.181641925458E+04 0.435128151252E+03
*******************************************************************************
@@ -1881,7 +1881,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00064355 -34.3287573478 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999297 0.0000000703
@@ -1889,7 +1889,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00042804 -34.3287573711 -2.33E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999297 0.0000000703
@@ -1913,7 +1913,7 @@
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
+ 5 DIIS/Diag. 0.23E-04 0.2 0.00002078 -34.3287574067 2.15E-10
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999297 0.0000000703
@@ -1921,7 +1921,7 @@
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
+ 6 DIIS/Diag. 0.11E-04 0.2 0.00001782 -34.3287574069 -2.07E-10
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999999297 0.0000000703
@@ -1929,7 +1929,7 @@
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
+ 7 DIIS/Diag. 0.26E-06 0.2 0.00000029 -34.3287574070 -6.01E-11
*** SCF run converged in 7 steps ***
@@ -1941,11 +1941,11 @@
Overlap energy of the core charge distribution: 0.00000004339017
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.51569466630511
- Hartree energy: 36.03947114094327
- Exchange-correlation energy: -8.21814216580572
+ Core Hamiltonian energy: 25.51569466630512
+ Hartree energy: 36.03947114094328
+ Exchange-correlation energy: -8.21814216580571
- Total energy: -34.32875740699684
+ Total energy: -34.32875740699683
MULLIKEN POPULATION ANALYSIS
@@ -1981,7 +1981,7 @@
Total charge density g-space grids: 0.0000000322
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328757406996921
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328757406996928
Centre of mass motion (COM): x = -0.0000042179
@@ -1995,12 +1995,12 @@
CONSERVED QUANTITY [hartree] = -0.343232307153E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.17 2.47
- ENERGY DRIFT PER ATOM [K] = 0.212732656516E+01 0.275691503485E+01
+ CPU TIME [s] = 1.76 2.01
+ ENERGY DRIFT PER ATOM [K] = 0.212732656478E+01 0.275691503490E+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
- PRESSURE [bar] = -0.237191242104E+04 0.842480797148E+02
+ PRESSURE [bar] = -0.237191242104E+04 0.842480797155E+02
*******************************************************************************
@@ -2042,7 +2042,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00082543 -34.3285981290 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999998816 0.0000001184
@@ -2050,7 +2050,7 @@
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
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00056358 -34.3285981776 -4.86E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999998816 0.0000001184
@@ -2058,7 +2058,7 @@
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
+ 3 DIIS/Diag. 0.26E-04 0.2 0.00028742 -34.3285982090 -3.15E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999998816 0.0000001184
@@ -2102,11 +2102,11 @@
Overlap energy of the core charge distribution: 0.00000003794181
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.50050669446442
- Hartree energy: 36.05048715422966
+ Core Hamiltonian energy: 25.50050669446438
+ Hartree energy: 36.05048715422969
Exchange-correlation energy: -8.21381105030033
- Total energy: -34.32859825549413
+ Total energy: -34.32859825549414
MULLIKEN POPULATION ANALYSIS
@@ -2118,7 +2118,7 @@
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
+ # Total charge 16.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -2156,12 +2156,12 @@
CONSERVED QUANTITY [hartree] = -0.343232270126E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.14 2.43
- ENERGY DRIFT PER ATOM [K] = 0.232220039444E+01 0.270861340814E+01
+ CPU TIME [s] = 1.74 1.98
+ ENERGY DRIFT PER ATOM [K] = 0.232220039482E+01 0.270861340822E+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
- PRESSURE [bar] = -0.264021287904E+04 -0.218469804592E+03
+ PRESSURE [bar] = -0.264021287904E+04 -0.218469804591E+03
*******************************************************************************
@@ -2203,7 +2203,7 @@
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
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00082480 -34.3282868572 -3.43E+01
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999998360 0.0000001640
@@ -2219,7 +2219,7 @@
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
+ 3 DIIS/Diag. 0.31E-04 0.2 0.00029968 -34.3282869712 -4.51E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999998361 0.0000001639
@@ -2227,7 +2227,7 @@
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
+ 4 DIIS/Diag. 0.16E-04 0.2 0.00002459 -34.3282870377 -6.65E-08
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999998361 0.0000001639
@@ -2235,7 +2235,7 @@
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
+ 5 DIIS/Diag. 0.35E-04 0.2 0.00003769 -34.3282870371 5.87E-10
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999998361 0.0000001639
@@ -2243,7 +2243,7 @@
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
+ 6 DIIS/Diag. 0.73E-05 0.2 0.00001070 -34.3282870378 -7.14E-10
Trace(PS): 16.0000000000
Electronic density on regular grids: -15.9999998361 0.0000001639
@@ -2251,7 +2251,7 @@
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
+ 7 DIIS/Diag. 0.15E-05 0.2 0.00000109 -34.3282870379 -3.35E-11
*** SCF run converged in 7 steps ***
@@ -2263,11 +2263,11 @@
Overlap energy of the core charge distribution: 0.00000004250114
Self energy of the core charge distribution: -87.66578109182967
- Core Hamiltonian energy: 25.50343606215516
- Hartree energy: 36.04862218083938
- Exchange-correlation energy: -8.21456423154845
+ Core Hamiltonian energy: 25.50343606215507
+ Hartree energy: 36.04862218083945
+ Exchange-correlation energy: -8.21456423154843
- Total energy: -34.32828703788244
+ Total energy: -34.32828703788243
MULLIKEN POPULATION ANALYSIS
@@ -2303,7 +2303,7 @@
Total charge density g-space grids: 0.0000001397
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328287037884138
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328287037884145
Centre of mass motion (COM): x = -0.0000053295
@@ -2317,12 +2317,12 @@
CONSERVED QUANTITY [hartree] = -0.343232241234E+02
INSTANTANEOUS AVERAGES
- CPU TIME [s] = 2.15 2.40
- ENERGY DRIFT PER ATOM [K] = 0.247425322291E+01 0.268517738962E+01
+ CPU TIME [s] = 1.73 1.96
+ ENERGY DRIFT PER ATOM [K] = 0.247425322254E+01 0.268517738966E+01
POTENTIAL ENERGY[hartree] = -0.343282870379E+02 -0.343285079950E+02
- KINETIC ENERGY [hartree] = 0.506291445843E-02 0.529042845720E-02
+ KINETIC ENERGY [hartree] = 0.506291445843E-02 0.529042845721E-02
TEMPERATURE [K] = 213.165 222.744
- PRESSURE [bar] = -0.259220082637E+04 -0.455842906770E+03
+ PRESSURE [bar] = -0.259220082637E+04 -0.455842906769E+03
*******************************************************************************
@@ -2364,14 +2364,14 @@
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 5 0.000
- MP_Bcast 97 0.000 5. 1.31
- MP_Allreduce 1556 0.001 32. 43.43
+ MP_Bcast 97 0.000 5. 2.36
+ MP_Allreduce 1556 0.001 32. 67.40
MP_Sync 4 0.000
- MP_Alltoall 2444 0.002 3631. 5461.58
+ MP_Alltoall 2444 0.001 3631. 6709.73
MP_Wait 2952 0.001
- MP_ISend 984 0.001 4487. 3323.62
- MP_IRecv 984 0.001 4487. 7134.85
- MP_Memory 2856 0.002
+ MP_ISend 984 0.001 4487. 4569.10
+ MP_IRecv 984 0.000 4487. 10581.21
+ MP_Memory 2856 0.001
-------------------------------------------------------------------------------
@@ -2442,45 +2442,46 @@
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.003 0.003 24.301 24.301
- qs_mol_dyn_low 1 2.0 0.002 0.002 24.026 24.026
- qs_forces 11 3.9 0.000 0.000 23.999 23.999
- qs_energies_scf 11 4.9 0.000 0.000 21.607 21.607
- velocity_verlet 10 3.0 0.001 0.001 20.990 20.990
- scf_env_do_scf 11 5.9 0.000 0.000 19.699 19.699
- scf_env_do_scf_inner_loop 78 6.9 0.006 0.006 19.698 19.698
- fft_wrap_pw1pw2 901 11.9 0.010 0.010 14.434 14.434
- rebuild_ks_matrix 89 8.5 0.000 0.000 14.160 14.160
- qs_ks_build_kohn_sham_matrix 89 9.5 0.012 0.012 14.160 14.160
- fft_wrap_pw1pw2_100 367 12.4 0.625 0.625 13.037 13.037
- qs_ks_update_qs_env 78 7.9 0.001 0.001 11.797 11.797
- fft3d_s 902 13.9 9.769 9.769 9.791 9.791
- qs_rho_update_rho 89 8.0 0.000 0.000 8.814 8.814
- calculate_rho_elec 89 9.0 1.150 1.150 8.814 8.814
- density_rs2pw 89 10.0 0.002 0.002 7.594 7.594
- sum_up_and_integrate 89 10.5 0.097 0.097 5.979 5.979
- integrate_v_rspace 89 11.5 1.650 1.650 5.882 5.882
- potential_pw2rs 89 12.5 0.017 0.017 4.222 4.222
- qs_vxc_create 89 10.5 0.001 0.001 2.893 2.893
- xc_vxc_pw_create 89 11.5 0.321 0.321 2.892 2.892
- xc_rho_set_and_dset_create 89 12.5 0.002 0.002 2.571 2.571
- xc_functional_eval 89 13.5 2.465 2.465 2.465 2.465
- qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.367 2.367
- pw_gather_s 456 13.4 2.176 2.176 2.176 2.176
- pw_poisson_solve 89 10.5 1.207 1.207 1.804 1.804
- pw_scatter_s 445 14.4 1.765 1.765 1.765 1.765
- fft_wrap_pw1pw2_40 178 13.2 0.059 0.059 1.213 1.213
- init_scf_run 11 5.9 0.001 0.001 1.137 1.137
- scf_env_initial_rho_setup 11 6.9 0.000 0.000 1.134 1.134
- wfi_extrapolate 11 7.9 0.000 0.000 1.001 1.001
- pw_copy 745 12.5 0.902 0.902 0.902 0.902
- qs_energies_init_hamiltonians 11 5.9 0.000 0.000 0.503 0.503
+ CP2K 1 1.0 0.002 0.002 19.830 19.830
+ qs_mol_dyn_low 1 2.0 0.001 0.001 19.580 19.580
+ qs_forces 11 3.9 0.000 0.000 19.559 19.559
+ qs_energies_scf 11 4.9 0.000 0.000 17.447 17.447
+ velocity_verlet 10 3.0 0.001 0.001 17.054 17.054
+ scf_env_do_scf 11 5.9 0.001 0.001 15.875 15.875
+ scf_env_do_scf_inner_loop 78 6.9 0.005 0.005 15.874 15.874
+ rebuild_ks_matrix 89 8.5 0.000 0.000 11.806 11.806
+ qs_ks_build_kohn_sham_matrix 89 9.5 0.008 0.008 11.805 11.805
+ fft_wrap_pw1pw2 901 11.9 0.006 0.006 10.617 10.617
+ qs_ks_update_qs_env 78 7.9 0.000 0.000 9.718 9.718
+ fft_wrap_pw1pw2_100 367 12.4 0.687 0.687 9.585 9.585
+ fft3d_s 902 13.9 7.124 7.124 7.145 7.145
+ qs_rho_update_rho 89 8.0 0.000 0.000 6.922 6.922
+ calculate_rho_elec 89 9.0 1.053 1.053 6.921 6.921
+ density_rs2pw 89 10.0 0.002 0.002 5.793 5.793
+ sum_up_and_integrate 89 10.5 0.108 0.108 4.470 4.470
+ integrate_v_rspace 89 11.5 1.244 1.244 4.362 4.362
+ potential_pw2rs 89 12.5 0.013 0.013 3.110 3.110
+ qs_vxc_create 89 10.5 0.001 0.001 2.421 2.421
+ xc_vxc_pw_create 89 11.5 0.366 0.366 2.420 2.420
+ pw_poisson_solve 89 10.5 1.475 1.475 2.148 2.148
+ qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.090 2.090
+ xc_rho_set_and_dset_create 89 12.5 0.002 0.002 2.054 2.054
+ xc_functional_eval 89 13.5 1.932 1.932 1.932 1.932
+ pw_gather_s 456 13.4 1.469 1.469 1.469 1.469
+ pw_scatter_s 445 14.4 1.248 1.248 1.248 1.248
+ pw_copy 745 12.5 1.051 1.051 1.051 1.051
+ init_scf_run 11 5.9 0.000 0.000 0.940 0.940
+ scf_env_initial_rho_setup 11 6.9 0.000 0.000 0.937 0.937
+ fft_wrap_pw1pw2_40 178 13.2 0.055 0.055 0.891 0.891
+ wfi_extrapolate 11 7.9 0.000 0.000 0.809 0.809
+ pw_axpy 445 10.9 0.507 0.507 0.507 0.507
+ qs_energies_init_hamiltonians 11 5.9 0.000 0.000 0.400 0.400
-------------------------------------------------------------------------------
- **** **** ****** ** PROGRAM ENDED AT 2016-06-11 10:42:40.741
- ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ **** **** ****** ** PROGRAM ENDED AT 2016-06-13 12:26:12.166
+ ***** ** *** *** ** PROGRAM RAN ON lenovo700
** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 6029
+ ***** ** ** ** ** PROGRAM PROCESS ID 31369
**** ** ******* ** 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 29fd80e..5e5e7a5 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -794,6 +794,34 @@ class TestMD(unittest.TestCase):
self.assertTrue(np.array_equal(result[0,:], expected_start))
self.assertTrue(np.array_equal(result[-1,:], expected_end))
+ def test_atom_velocities(self):
+ result = self.results["atom_velocities"]
+ expected_start = convert_unit(
+ np.array([
+ [0.0000299284, 0.0000082360, -0.0000216368],
+ [-0.0001665963, 0.0001143863, -0.0000622640],
+ [-0.0005732926, -0.0003112611, -0.0007149779],
+ [0.0013083605, -0.0009262219, 0.0006258560],
+ [0.0012002313, -0.0003701042, 0.0002810523],
+ [0.0002340810, -0.0003388418, 0.0011398583],
+ ]),
+ "bohr*(planckConstant/hartree)^-1"
+ )
+ expected_end = convert_unit(
+ np.array([
+ [0.0001600263, -0.0000383308, 0.0000153662],
+ [-0.0001269381, -0.0000005151, -0.0000726214],
+ [0.0000177093, -0.0003257814, -0.0000257852],
+ [-0.0015067045, -0.0001700489, -0.0003651605],
+ [0.0000307926, 0.0006886719, 0.0008431321],
+ [0.0007424681, 0.0003614127, 0.0005749089],
+ ]),
+ "bohr*(planckConstant/hartree)^-1"
+ )
+
+ self.assertTrue(np.array_equal(result[0,:], expected_start))
+ self.assertTrue(np.array_equal(result[-1,:], expected_end))
+
def test_frame_sequence_potential_energy(self):
result = self.results["frame_sequence_potential_energy"]
self.assertTrue(np.array_equal(result, self.pot))
@@ -858,16 +886,16 @@ class TestMDEnsembles(unittest.TestCase):
def setUpClass(cls):
cls.pressure = convert_unit(
np.array([
- -0.192828092558E+04,
- -0.145371071469E+04,
+ -0.192828092559E+04,
+ -0.145371071470E+04,
-0.210098903760E+03,
- 0.167260570312E+04,
- 0.395562042840E+04,
+ 0.167260570313E+04,
+ 0.395562042841E+04,
0.630374855942E+04,
- 0.836906136785E+04,
- 0.983216022828E+04,
+ 0.836906136786E+04,
+ 0.983216022830E+04,
0.104711540465E+05,
- 0.102444821549E+05,
+ 0.102444821550E+05,
0.931695792434E+04,
]),
"bar"
--
GitLab