[CP2K-user] [CP2K:14065] Force calculation in CELL_OPT vs MD
Krack Matthias (PSI)
matthi... at psi.ch
Fri Oct 16 08:13:15 UTC 2020
Hi Martin
The timings for the core Hamiltonian forces, especially the nonlocal PP part (pnnl), are quite large in the MD run. This is most likely due to the tight EPS_PGF_ORB parameter (1.0E-18). Remove that parameter in the MD input and just rely on EPS_DEFAULT like in the CEL_OPT run. The *_CUTOFF parameters in the &XC section are also dispensable.
HTH
Matthias
From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of mar... at gmail.com
Sent: Freitag, 16. Oktober 2020 09:55
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:14065] Force calculation in CELL_OPT vs MD
Hello,
Below are the inputs and timings for the cell opt and 20 subsequent md steps:
CELL_OPT:
&GLOBAL
PROJECT uio66-half
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&SUBSYS
&CELL
ABC 14.8 14.8 20.910
ALPHA_BETA_GAMMA 90 90 90
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT CIF
COORD_FILE_NAME uio66-pristine-half-cell.cif
&END TOPOLOGY
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Zr
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q12
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&QS
EPS_DEFAULT 1.0E-12
&END QS
&MGRID
CUTOFF 600
NGRIDS 5
REL_CUTOFF 50
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-08
MAX_SCF 30
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_KINETIC
LINESEARCH 2PNT
&END OT
&OUTER_SCF
EPS_SCF 1.0E-08
MAX_SCF 25
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM TRUE
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC
&END DFT
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
&CELL_OPT
KEEP_ANGLES TRUE
TYPE DIRECT_CELL_OPT
MAX_DR 4.5E-04
MAX_FORCE 1.0E-04
RMS_DR 4.5E-04
RMS_FORCE 4.5E-04
MAX_ITER 400
OPTIMIZER BFGS
&END CELL_OPT
&END MOTION
MD
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME uio66-defect-md
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 20
TIMESTEP 4.9999999999999989E-01
STEP_START_VAL 20
TIME_START_VAL 1.0000000000000002E+01
ECONS_START_VAL -2.2805855491897287E+03
TEMPERATURE 3.0000000000000000E+02
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 9.9999999999999978E-01
&THERMOSTAT_ENERGY
-3.1503507886676752E-01
&END THERMOSTAT_ENERGY
&RNG_INIT
Wiener process for Thermostat # 1 1 F T F -5.2769235486593846E-01 1600409560.0 760341491.0 3744745813.0 3560625215.0 548769459.0 3217800586.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0
&END RNG_INIT
&END CSVR
&END THERMOSTAT
&AVERAGES T
&RESTART_AVERAGES
ITIMES_START 1
AVECPU 9.3657589755114145E+01
AVEHUGONIOT 0.0000000000000000E+00
AVETEMP_BARO 0.0000000000000000E+00
AVEPOT -2.1740421539898202E+03
AVEKIN 3.2332755503992078E-01
AVETEMP 2.9984917723950269E+02
AVEKIN_QM 0.0000000000000000E+00
AVETEMP_QM 0.0000000000000000E+00
AVEVOL 3.0842651782127203E+04
AVECELL_A 2.7971726218973288E+01
AVECELL_B 2.7971726218973288E+01
AVECELL_C 3.9419687131994479E+01
AVEALPHA 9.0000000000000000E+01
AVEBETA 9.0000000000000000E+01
AVEGAMMA 9.0000000000000000E+01
AVE_ECONS 1.4016569135616819E+05
AVE_PRESS -1.6562449007126843E+03
AVE_PXX -3.4950333563135082E+03
&END RESTART_AVERAGES
&END AVERAGES
&END MD
&PRINT
&TRAJECTORY SILENT
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES SILENT
&EACH
MD 500
&END EACH
&END VELOCITIES
&RESTART SILENT
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY SILENT
&EACH
MD 50
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&SCF
MAX_SCF 30
EPS_SCF 1.0000000000000000E-08
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
LINESEARCH 2PNT
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF T
EPS_SCF 1.0000000000000000E-08
MAX_SCF 100
&END OUTER_SCF
&END SCF
&QS
EPS_DEFAULT 1.0000000000000002E-12
EPS_PGF_ORB 1.0000000000000001E-18
&END QS
&MGRID
NGRIDS 5
CUTOFF 6.0000000000000000E+02
REL_CUTOFF 5.0000000000000000E+01
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
A 1.4802000000000001E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 1.4802000000000001E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 2.0859999999999999E+01
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND Zr
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q12
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME half-cell-optimised.xyz
NUMBER_OF_ATOMS 228
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
The latter is a restart file from which ive removed coordinates and velocities to reduce cluttering. The preconditioner changes from full_kinetic to full_all for md, but using full_kinetic for both leads to no major difference. The timings are attached as text files to preserve sensible formatting.
Best regards,
Martin
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e9f76caa-dbce-49a3-a778-17912e6c2915n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/e9f76caa-dbce-49a3-a778-17912e6c2915n%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201016/bef44f9f/attachment.htm>
More information about the CP2K-user
mailing list