Temperature increased during CONSTRAINT MD calculation
bharat
bharats... at gmail.com
Mon Jun 2 23:28:27 UTC 2014
Dear C2PK experts,
I am trying to do constraint MD calculation for the purpose of PMF
calculation. I used the ENSEMBLE as LANGEVIN and switched on the Lagrange
Multiplier. Since my system has Zn atom, I used MOLOPT basis sets for all
atoms (Zn, O, and H). First I performed few steps of geometry optimization
to obviate bad contacts. But the problem is temperature of the system
increased too much and calculation is very slow. I changed different
PRECONDITIONERs too but does not help. I assume that something is going
really bad in the input file.
Can anyone correct me where I am going wrong?
Thank you in advance.
Sincerely,
Bharat
INPUT:
@SET CURR_I 01
@SET REPLICA 001
!@SET SEED 2000
&GLOBAL
PROGRAM_NAME CP2K
PROJECT_NAME Zn-31H2O_${REPLICA}_${CURR_I}
RUN_TYPE MD
! SEED ${SEED}
PREFERRED_FFT_LIBRARY FFTW
PRINT_LEVEL LOW
SAVE_MEM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./POTENTIAL
CHARGE 2
# MULTIPLICITY 1
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 50
&OUTER_SCF
MAX_SCF 10
&END OUTER_SCF
&OT
# My scheme
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
N_DIIS 7
&END OT
&PRINT
&RESTART
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END SCF
&QS
METHOD GAPW
# My scheme
EPS_DEFAULT 1.0E-12
&END QS
&MGRID
COMMENSURATE
CUTOFF 300
&END MGRID
&POISSON
POISSON_SOLVER MULTIPOLE
PERIODIC NONE
&MULTIPOLE
RCUT 40
&END MULTIPOLE
&END POISSON
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&END XC
&PRINT
&E_DENSITY_CUBE
&EACH
MD 20
&END EACH
&END E_DENSITY_CUBE
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
&END CELL
# basis set and pseudopotential START
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND Zn
BASIS_SET DZVP-MOLOPT-SR-GTH-q12
POTENTIAL GTH-BLYP-q12
&END KIND
# basis set and pseudopotential END
&COORD
Zn 5.7424793053 5.7794839244 4.5947129958
O 8.1467217278 4.6850039781 3.1371317724
H 8.6190715739 3.7975262203 3.0436809498
H 8.8834641536 5.2988681112 3.4025380140
O 10.3950115644 6.0303774461 4.0310716263
H 10.7901584379 5.2672666136 4.5352088693
H 10.3495569218 6.7612577065 4.6892301032
O 7.6704674012 3.8407666568 7.7762877652
H 8.5229361417 3.3708133953 7.5345459917
H 7.6044435245 3.9237085873 8.7514863491
O 6.3073913259 5.7915461691 6.5866515381
H 5.5936672631 5.9792325455 7.2414994267
H 6.8603152838 5.0571620794 6.9853734612
O -0.0319244016 2.5908838992 6.8946112084
H 0.6036495000 2.9941643303 6.2452864909
H 0.3692405728 1.7576666162 7.1969200999
O 4.6930130988 5.1084064995 8.8465406634
H 4.0618447281 5.6903810851 9.3092238490
H 5.3235555146 4.7978119585 9.5286898344
O 9.8241320271 7.3561454459 6.4654122261
H 9.4551523831 8.2667345654 6.5499208550
H 9.0609931436 6.7919468532 6.6946065211
O 3.4389459231 3.1383762018 7.2306023067
H 3.8322278004 3.8936103039 7.7340685331
H 4.2360809719 2.6157312182 6.9492389101
O 4.8465044101 3.9854075872 4.5392996083
H 5.3167050351 3.1516989562 4.7627388838
H 4.4394356786 3.8672542636 3.6167814896
O 2.2137360835 6.1537354012 7.6435483583
H 1.9132157849 5.5727770830 8.3648434598
H 1.4014762451 6.6139569603 7.3249297506
O 4.9923344152 9.2326241471 1.1310295566
H 4.9854355107 10.1816572735 0.8509544771
H 5.8226299353 9.1646514633 1.6540806276
O 1.7888589587 3.8463829901 5.1779622339
H 2.5236279358 3.6733461191 5.8471123730
H 2.0328935059 3.3509245636 4.3728855968
O 5.2491177949 2.0432352767 10.2132223879
H 5.5933691612 2.2513673559 11.1354023660
H 4.3989001902 2.5105798343 10.1143407515
O 3.8542965301 6.6640849318 4.9223951284
H 3.1122704243 6.0291676508 4.8822823335
H 3.6116875155 7.4420472996 4.3821571950
O 3.6234603335 3.8842833429 2.2086274308
H 3.0329902975 3.0789231735 2.1413451069
H 3.0673108331 4.6739570086 2.0114691713
O 6.1759571955 2.1633065016 2.8905487887
H 6.7691443935 2.9183810528 3.0642343036
H 6.7290306617 1.3351328054 2.9879034353
O 9.9843360019 8.9081599493 2.2941640612
H 10.9111338034 9.0596075827 2.5911502523
H 10.0380427767 8.9455563793 1.3232051481
O 2.9407951261 9.1153733246 2.8117419346
H 3.2922947796 9.3425985799 3.7238095082
H 3.7468412154 9.1314864063 2.1935025475
O 2.0194237391 1.7848766417 2.0880218254
H 1.8629424145 1.8295569013 1.1093120382
H 2.3458536172 0.8693952658 2.3049980117
O 2.3414304177 6.4044072884 1.8254884894
H 2.6261184123 7.3296810321 1.9951462463
H 1.5734985823 6.3086148009 2.4416645204
O 4.0380636525 9.5976928078 5.2054182216
H 4.0758588766 9.1013798352 6.0722577969
H 4.6951449245 10.3121916363 5.2578339004
O 5.9068151590 2.1040678337 6.4267067871
H 6.0950410161 1.3209852009 6.9840507111
H 6.5007725646 2.7854400173 6.8411501215
O 7.7825452374 9.2315282060 6.2923279682
H 7.7799905238 10.0146288780 5.7073486957
H 7.3013368849 9.5223896794 7.1085919635
O 6.6513045466 0.4370729781 8.5660372075
H 7.1766746167 -0.0328785361 9.2347224690
H 6.1103376191 1.0910758216 9.0923920638
O 7.4031209602 9.6289887597 2.8331458763
H 8.3890965438 9.5618684815 2.7200055706
H 7.1744168703 8.8656637144 3.4099474113
O 4.2035921186 8.1478750411 7.5260128932
H 3.4717566018 7.4874518908 7.6170113618
H 4.3109788206 8.5752770575 8.3965546887
O 1.7417197736 2.5959202025 9.3303494745
H 0.9372666067 3.0188154608 8.9784353351
H 2.3740569008 2.6289933655 8.5606682435
O 7.1518683812 7.3643554477 4.4700633544
H 7.2254058666 7.8959889353 5.3203099956
H 8.0519945221 7.0192050374 4.3092210426
O 9.2544136926 2.3505594908 2.5422868142
H 9.0662504852 2.2911860884 1.5880890304
H 10.2190720764 2.1183446316 2.6040201598
O 5.4344301186 6.2919890147 2.4871048625
H 6.0413342023 5.9312556336 1.7942947850
H 4.5298233648 6.0932835753 2.1706884266
O 7.2593392544 5.1069008467 10.4736873287
H 7.6824697185 4.9255222432 11.3724141357
H 7.7677403524 5.8463732646 10.0905029617
&END COORD
! ######################################## Basis sets and
pseudopotentials
&COLVAR
&DISTANCE
ATOMS 11 13
&END DISTANCE
&END COLVAR
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE LANGEVIN
STEPS 2000
TIMESTEP 0.5
TEMPERATURE 300.0
&THERMOSTAT
TYPE NOSE
! REGION GLOBAL
&NOSE
TIMECON [wavenumber_t] 2000
&END NOSE
&END THERMOSTAT
&PRINT ON
&ENERGY
&EACH
MD 1
&END EACH
! FILENAME =${BASE_NAME}-${ID}.ener
&END ENERGY
&END PRINT
&END MD
&PRINT
&RESTART
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&TRAJECTORY SILENT
FORMAT DCD
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&END PRINT
&CONSTRAINT
SHAKE_TOLERANCE 1.0E-9
&LAGRANGE_MULTIPLIERS ON
COMMON_ITERATION_LEVELS 3
&END LAGRANGE_MULTIPLIERS
&COLLECTIVE
COLVAR 1
INTERMOLECULAR T
TARGET [angstrom] 1.0
&END COLLECTIVE
&END CONSTRAINT
&END MOTION
! &EXT_RESTART
! RESTART_FILE_NAME ./water_001_01-1.restart
! &END EXT_RESTART
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