<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> Hi Martin<o:p></o:p> <o:p> </o:p> 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.<o:p></o:p> <o:p> </o:p> HTH<o:p></o:p> <o:p> </o:p> Matthias<o:p></o:p> <o:p> </o:p> From: cp...@googlegroups.com <...@googlegroups.com> On Behalf Of mar...@gmail.com Sent: Freitag, 16. Oktober 2020 09:55 To: cp2k <...@googlegroups.com> Subject: Re: [CP2K:14065] Force calculation in CELL_OPT vs MD<o:p></o:p> <o:p> </o:p> <div> Hello,<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Below are the inputs and timings for the cell opt and 20 subsequent md steps:<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> CELL_OPT:<o:p></o:p> </div> <div> &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<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> MD<o:p></o:p> </div> <div> &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<o:p></o:p> </div> <div> COORD_FILE_FORMAT XYZ<o:p></o:p> </div> <div> COORD_FILE_NAME half-cell-optimised.xyz<o:p></o:p> </div> <div> NUMBER_OF_ATOMS 228 MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS &END FORCE_EVAL<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> 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.<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Best regards,<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Martin<o:p></o:p> </div> <o:p> </o:p> -- 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 <a href="mailto:cp2k+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e9f76caa-dbce-49a3-a778-17912e6c2915n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/e9f76caa-dbce-49a3-a778-17912e6c2915n%40googlegroups.com</a>.<o:p></o:p> </div> </body> </html>