Commit 4961e40b authored by Lauri Himanen's avatar Lauri Himanen

Fixed issue with restarted calculations, fixed bugs in reading MD files with...

Fixed issue with restarted calculations, fixed bugs in reading MD files with non-unity print frequencies.
parent d361b1ad
......@@ -32,12 +32,15 @@ class CP2KParser(ParserInterface):
# this information.
regex_version = re.compile(r" CP2K\| version string:\s+CP2K version ([\d\.]+)")
regex_run_type = re.compile(r"\s+GLOBAL\| Run type\s+(.+)")
n_lines = 50
n_lines = 100
version_id = None
run_type = None
with open(self.parser_context.main_file, 'r') as outputfile:
for i_line in range(n_lines):
line = next(outputfile)
try:
line = next(outputfile)
except StopIteration:
break
result_version = regex_version.match(line)
result_run_type = regex_run_type.match(line)
if result_version:
......
......@@ -70,20 +70,16 @@ class CP2KInputParser(AbstractBaseParser):
def parse(self, filepath):
#=======================================================================
# Preprocess to spell out variables and to include stuff from other
# files
self.preprocess_input(filepath)
#=======================================================================
# Gather the information from the input file
self.fill_input_tree(filepath)
#=======================================================================
# Parse everything in the input to cp2k specific metadata
self.fill_metadata()
#=======================================================================
# Parse the used XC_functionals and their parameters
xc = self.input_tree.get_section("FORCE_EVAL/DFT/XC/XC_FUNCTIONAL")
if xc is not None:
......
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: ./md_trajectory-restart-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* MD AVERAGES *
* BAROSTAT *
* THERMOSTAT OF BAROSTAT *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-06-22 08:42:05.697
***** ** *** *** ** PROGRAM STARTED ON mpp2r04c06s08
** **** ****** PROGRAM STARTED BY root ;-)
***** ** ** ** ** PROGRAM PROCESS ID 19346
**** ** ******* ** PROGRAM STARTED IN /naslx/projects/t3881/ga68gak2/SoS17/
3
i = 1, E = -17.1547973121
O 12.2353220000 1.3766420000 10.8698800000
H 12.4175624065 2.2362390825 11.2616392180
H 11.9271777126 1.5723402996 10.0115089094
3
i = 2, E = -17.1952478380
O 12.2353220000 1.3766420000 10.8698800000
H 12.4611837365 2.2315454308 11.3332902926
H 11.9990446426 1.5776159715 10.0384156630
3
i = 3, E = -17.2105811202
O 12.2353220000 1.3766420000 10.8698800000
H 12.4888432333 2.2313057818 11.3363388157
H 11.9954084316 1.5758795771 10.0014338600
3
i = 4, E = -17.2111555704
O 12.2353220000 1.3766420000 10.8698800000
H 12.4964443436 2.2308405984 11.3356275380
H 11.9974956117 1.5745995415 10.0050279862
3
i = 5, E = -17.2111711743
O 12.2353220000 1.3766420000 10.8698800000
H 12.4957585748 2.2307147530 11.3354424217
H 11.9976076309 1.5747583571 10.0062478081
3
i = 6, E = -17.2111712050
O 12.2353220000 1.3766420000 10.8698800000
H 12.4957992354 2.2307217848 11.3354453760
H 11.9975767140 1.5747992013 10.0062527771
3
i = 7, E = -17.2111764458
O 12.2353220000 1.3766420000 10.8698800000
H 12.4957995882 2.2307218433 11.3354453867
H 11.9975764125 1.5747996320 10.0062529540
&GLOBAL
PROJECT H2O
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&COORD
O 12.235322 1.376642 10.869880
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ../../../BASIS_SET
POTENTIAL_FILE_NAME ../../../GTH_POTENTIALS
&QS
EPS_DEFAULT 1.0E-7
&END QS
&MGRID
CUTOFF 100
NGRIDS 3
REL_CUTOFF 20
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-05
MAX_SCF 200
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
ALPHA 0.5
METHOD PULAY_MIXING
NPULAY 5
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
MAX_DR 1.0E-03
MAX_FORCE 1.0E-03
RMS_DR 1.0E-03
RMS_FORCE 1.0E-03
MAX_ITER 200
OPTIMIZER CG
&CG
MAX_STEEP_STEPS 0
RESTART_LIMIT 9.0E-01
&END CG
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1
&END FIXED_ATOMS
&END CONSTRAINT
&PRINT
&TRAJECTORY
FILENAME geometry
&END TRAJECTORY
&END PRINT
&END MOTION
# Step Time [fs] Ax [Angstrom] Ay [Angstrom] Az [Angstrom] Bx [Angstrom] By [Angstrom] Bz [Angstrom] Cx [Angstrom] Cy [Angstrom] Cz [Angstrom] Volume [Angstrom^3]
0 0.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
1 0.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
2 1.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
3 1.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
4 2.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
5 2.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
6 3.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
7 3.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
8 4.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
9 4.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
10 5.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
# 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
3 1.500000 0.004815598 202.752506973 -34.327998978 -34.323183380 1.837741619
6 3.000000 0.005184860 218.299664775 -34.328412394 -34.323227533 1.804586368
9 4.500000 0.005371243 226.146979313 -34.328598255 -34.323227013 1.819971947
# Version information for this restart file
# current date 2017-10-31 17:50:49.271
# current working dir /home/lauri/Dropbox/nomad-dev/WP1/nomad-lab-base/parsers/cp2k/regtests/cp2k_2.6.2/md/print_settings
# Program compiled at ma 13.6.2016 11.25.35 +0300
# Program compiled on lenovo700
# Program compiled for Linux-x86-64-gfortran_basic
# Source code revision number svn:15893
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME H2O-32
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 4.9999999999999994E-01
STEP_START_VAL 10
TIME_START_VAL 4.9999999999999982E+00
ECONS_START_VAL -3.4323271136444127E+01
TEMPERATURE 3.0000000000000000E+02
&AVERAGES T
&RESTART_AVERAGES
ITIMES_START 1
AVECPU 2.0361026731996392E+00
AVEHUGONIOT 0.0000000000000000E+00
AVETEMP_BARO 0.0000000000000000E+00
AVEPOT -3.4328507994982211E+01
AVEKIN 5.2904284572055657E-03
AVETEMP 2.2274442444397368E+02
AVEKIN_QM 0.0000000000000000E+00
AVETEMP_QM 0.0000000000000000E+00
AVEVOL 6.4546932590671622E+03
AVECELL_A 1.8619093642095663E+01
AVECELL_B 1.8619093642095663E+01
AVECELL_C 1.8619093642095663E+01
AVEALPHA 9.0000000000000000E+01
AVEBETA 9.0000000000000000E+01
AVEGAMMA 9.0000000000000000E+01
AVE_ECONS 2.6851773896551094E+00
AVE_PRESS -4.5584290676900036E+02
AVE_PXX -1.4444922892417906E+03
&END RESTART_AVERAGES
&END AVERAGES
&PRINT
&ENERGY SILENT
&EACH
MD 3
&END EACH
&END ENERGY
&END PRINT
&END MD
&PRINT
&TRAJECTORY SILENT
ADD_LAST NUMERIC
&EACH
MD 3
&END EACH
&END TRAJECTORY
&CELL MEDIUM
&END CELL
&VELOCITIES SILENT
ADD_LAST NUMERIC
&EACH
MD 3
&END EACH
&END VELOCITIES
&FORCES SILENT
ADD_LAST NUMERIC
&EACH
MD 3
&END EACH
&END FORCES
&STRESS MEDIUM
&END STRESS
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ../../BASIS_SET
POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
&SCF
SCF_GUESS ATOMIC
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&QS
EPS_DEFAULT 9.9999999999999998E-13
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&MGRID
CUTOFF 2.0000000000000000E+02
REL_CUTOFF 3.0000000000000000E+01
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_FUNCTIONAL NO_SHORTCUT
&PADE T
&END PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
A 9.8528000000000002E+00 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 9.8528000000000002E+00 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 9.8528000000000002E+00
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
O 2.2916014875365640E+00 9.1431763259661576E+00 5.0868100687592195E+00
O 1.2366834077559758E+00 2.4077552776368130E+00 7.7630044422558484E+00
H 1.6909790671242531E+00 9.8235337924223973E+00 5.5042564093642099E+00
H 3.1130341663852827E+00 9.0372111809879208E+00 5.6100739746439290E+00
H 5.6520704776688990E-01 3.0441761067190227E+00 8.1734257298704680E+00
H 1.8669280879200694E+00 2.9877213524408646E+00 7.2364955946421139E+00
&END COORD
&VELOCITY
1.6002631268526558E-04 -3.8330777538316441E-05 1.5366243314343522E-05
-1.2693807804078539E-04 -5.1514517930570524E-07 -7.2621411450565928E-05
1.7709292292150271E-05 -3.2578140177274173E-04 -2.5785159470930532E-05
-1.5067044782202973E-03 -1.7004890732398277E-04 -3.6516053711636609E-04
3.0792641968561290E-05 6.8867188906561244E-04 8.4313211607861993E-04
7.4246807566395452E-04 3.6141271394655056E-04 5.7490894909811852E-04
&END VELOCITY
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&BASIS
2
1 0 0 4 2
0.8374435000900000E+01 -0.2389437320000000E-01 0.0000000000000000E+00
0.1805868146000000E+01 -0.1397943259000000E+00 0.0000000000000000E+00
0.4852531032000000E+00 -0.2530970874000000E+00 0.0000000000000000E+00
0.1658235797000000E+00 -0.6955307423000000E+00 0.1000000000000000E+01
2 1 1 1 1
0.7000000000000000E+00 0.1000000000000000E+01
# Basis set name: DZVP-GTH-PADE for symbol: H
# Basis set read from the basis set filename: ../../BASIS_SET
&END BASIS
&POTENTIAL
1
0.2000000000000000E+00 2 -0.4180236800000000E+01 0.7250748200000000E+00
0
# Potential name: GTH-PADE-Q1 for symbol: H
# Potential read from the potential filename: ../../GTH_POTENTIALS
&END POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&BASIS
2
2 0 1 4 2 2
0.8304404230499999E+01 0.1510163077000000E+00 0.0000000000000000E+00 -0.9956780470000000E-01 0.0000000000000000E+00
0.2457945246100000E+01 -0.3931938740000000E-01 0.0000000000000000E+00 -0.3011430914000000E+00 0.0000000000000000E+00
0.7597363524000000E+00 -0.6971729792000000E+00 0.0000000000000000E+00 -0.4750852730000000E+00 0.0000000000000000E+00
0.2136387585000000E+00 -0.3841125601000000E+00 0.1000000000000000E+01 -0.3798775565000000E+00 0.1000000000000000E+01
3 2 2 1 1
0.8000000000000000E+00 0.1000000000000000E+01
# Basis set name: DZVP-GTH-PADE for symbol: O
# Basis set read from the basis set filename: ../../BASIS_SET
&END BASIS
&POTENTIAL
2 4
0.2476208600000000E+00 2 -0.1658031797000000E+02 0.2395700920000000E+01
2
0.2217861400000000E+00 1 0.1826691718000000E+02
0.2568289000000000E+00 0
# Potential name: GTH-PADE-Q6 for symbol: O
# Potential read from the potential filename: ../../GTH_POTENTIALS
&END POTENTIAL
&END KIND
&TOPOLOGY
NUMBER_OF_ATOMS 6
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
# 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
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 = 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 = 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 = 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
6
i = 0, time = 0.000, E = -34.3303964710
O 2.2803980000 9.1465390000 5.0886960000
O 1.2517030000 2.4062610000 7.7699080000
H 1.7620190000 9.8204290000 5.5284540000
H 3.0959870000 9.1070880000 5.5881860000
H 0.5541290000 2.9826340000 8.0820240000
H 1.7712570000 2.9547790000 7.1821810000
6
i = 3, time = 1.500, E = -34.3279989781
O 2.2816569948 9.1463220223 5.0875919643
O 1.2464808250 2.4089259514 7.7679581102
H 1.7376017910 9.8176768475 5.5110703534
H 3.1398366791 9.0773366634 5.6100676793
H 0.5816795339 2.9798971014 8.0968435085
H 1.7872918494 2.9513202206 7.2111353246
6
i = 6, time = 3.000, E = -34.3284123938
O 2.2848116168 9.1451387997 5.0866494510
O 1.2420611951 2.4088940254 7.7660011551
H 1.7090732160 9.8245375564 5.5052476019
H 3.1557721856 9.0533599447 5.6206772705
H 0.5788535575 3.0026992793 8.1272265032
H 1.8213326965 2.9646247282 7.2224917951
6
i = 9, time = 4.500, E = -34.3285982555
O 2.2898069785 9.1436252146 5.0866444773
O 1.2380505706 2.4078718032 7.7637918013
H 1.6920290647 9.8261894866 5.5044715741
H 3.1289538455 9.0395163855 5.6142598682
H 0.5662695747 3.0355160242 8.1632992842
H 1.8577079508 2.9830741256 7.2311516146
6
i = 10, time = 5.000, E = -34.3282870379
O 2.2916014875 9.1431763260 5.0868100688
O 1.2366834078 2.4077552776 7.7630044423
H 1.6909790671 9.8235337924 5.5042564094
H 3.1130341664 9.0372111810 5.6100739746
H 0.5652070478 3.0441761067 8.1734257299
H 1.8669280879 2.9877213524 7.2364955946
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 = 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 = 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 = 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
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ../../BASIS_SET
POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
&MGRID
CUTOFF 200
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS ATOMIC
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
&COORD
O 2.280398 9.146539 5.088696
O 1.251703 2.406261 7.769908
H 1.762019 9.820429 5.528454
H 3.095987 9.107088 5.588186
H 0.554129 2.982634 8.082024
H 1.771257 2.954779 7.182181
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32
RUN_TYPE MD
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&PRINT
&ENERGY
&EACH
MD 3
&END EACH
&END ENERGY
&END PRINT
&END MD
&PRINT
&CELL MEDIUM
&END CELL
&VELOCITIES
ADD_LAST NUMERIC
&EACH
MD 3
&END EACH
&END VELOCITIES
&FORCES
ADD_LAST NUMERIC
&EACH
MD 3
&END EACH
&END FORCES
&STRESS MEDIUM
&END STRESS