<div>Hello Matthias,</div><div> </div><div>Your suggestion seems to have done the trick. This hasn't caused me any problems for the other system i described, but thinking about it now, the distribution of atoms there is such that the tight eps convergence for overlap elements is not so much of an issue. Thank you for your help.</div><div> </div><div>Best regards,</div><div>Martin </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, October 16, 2020 at 9:13:20 AM UTC+1 Matthias Krack wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="EN-US" link="blue" vlink="purple"> <div> 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</div></div><div lang="EN-US" link="blue" vlink="purple"><div> From: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> On Behalf Of <a href data-email-masked rel="nofollow">mar...@gmail.com</a> Sent: Freitag, 16. Oktober 2020 09:55 To: cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> Subject: Re: [CP2K:14065] Force calculation in CELL_OPT vs MD <div> Hello, </div> <div> </div> <div> Below are the inputs and timings for the cell opt and 20 subsequent md steps: </div> <div> </div> <div> CELL_OPT: </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 </div> <div> </div> <div> MD </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 </div> <div> COORD_FILE_FORMAT XYZ </div> <div> COORD_FILE_NAME <a href="http://half-cell-optimised.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://half-cell-optimised.xyz&source=gmail&ust=1602922850141000&usg=AFQjCNG3QbP0XVRcaNEIl-ehq5XvrCVBcg">half-cell-optimised.xyz</a> </div> <div> NUMBER_OF_ATOMS 228 MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS &END FORCE_EVAL </div> <div> </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. </div> <div> </div> <div> Best regards, </div> <div> </div> <div> Martin </div> </div></div><div lang="EN-US" link="blue" vlink="purple"><div>-- </div></div><div lang="EN-US" link="blue" vlink="purple"><div> You received this message because you are subscribed to the Google Groups "cp2k" group. 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