<div dir="ltr">Dear cp2k users and developers, <o:p></o:p>I am trying to run ab initio molecular dynamics on the system including 1008 Ni atoms with PBE functional. The 1*24 mpi task is too slow, around 80 steps per day on average; the 3*24 mpi task is slower, 38 steps per day on average.<o:p></o:p>Any help is highly appreciated. <o:p> </o:p>Best regards,<o:p></o:p><o:p> </o:p>Huang CP2K version 4.1<o:p></o:p> SVN source code revision svn:17462<o:p></o:p> cp2kflags: fftw3 parallel mpi2 scalapack<o:p></o:p>composer_xe_2015.2.164<o:p></o:p> Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz Haswell<o:p></o:p> # Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] 0 0.000000 9.566949152 2000.000000000 -170544.785566084 -170535.208832257 0.000000000 1 1.000000 9.646234174 2016.574776405 -170554.174550500 -170544.519479220 13708.945765018 2 2.000000 9.903391164 2070.334232377 -170556.710812560 -170546.798982374 1826.637025118 3 3.000000 10.258759808 2144.625134870 -170557.585906167 -170547.318873932 748.965154886 4 4.000000 10.622230399 2220.609774417 -170557.531726730 -170546.901213604 856.725823164 &GLOBAL ! limit the runs to 5min ! WALLTIME 1000 ! reduce the amount of IO IOLEVEL LOW ! the project name is made part of most output files... useful to keep order PROJECT Ni-1008-2k ! various runtypes (energy, geo_opt, etc.) available. RUN_TYPE MD &END GLOBAL &FORCE_EVAL STRESS_TENSOR ANALYTICAL ! the electronic structure part of CP2K is named Quickstep METHOD Quickstep &DFT ! basis sets and pseudopotential files can be found in cp2k/data BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS ! Charge and multiplicity CHARGE 0 MULTIPLICITY 1 &MGRID ! PW cutoff ... depends on the element (basis) too small cutoffs lead to the eggbox effect. ! certain calculations (e.g. geometry optimization, vibrational frequencies, ! NPT and cell optimizations, need higher cutoffs) CUTOFF [Ry] 300 !500 &END &QS ! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme). METHOD GPW ! default threshold for numerics ~ roughly numerical accuracy of the total energy per electron, ! sets reasonable values for all other thresholds. EPS_DEFAULT 1.0E-7 !10 ! used for MD, the method used to generate the initial guess. EXTRAPOLATION ASPC &END &POISSON PERIODIC XYZ ! the default, gas phase systems should have 'NONE' and a wavelet solver &END ! &PRINT! ! at the end of the SCF procedure generate cube files of the density! &E_DENSITY_CUBE OFF! &END E_DENSITY_CUBE! ! compute eigenvalues and homo-lumo gap each 20nd MD step! &MO_CUBES! ! compute 4 unoccupied orbital energies! NLUMO 4! NHOMO 4! ! but don't write the cube files! WRITE_CUBE .FALSE.! ! do this every 10th MD step.! &EACH! MD 20! &END! &END! &END ! use the OT METHOD for robust and efficient SCF, suitable for all non-metallic systems. &SCF SCF_GUESS ATOMIC ! can be used to RESTART an interrupted calculation MAX_SCF 50 EPS_SCF 1.0E-4 ! accuracy of the SCF procedure typically 1.0E-6 - 1.0E-7 ! do not store the wfn during MD &PRINT &RESTART OFF &END &END &OT ! an accurate preconditioner suitable also for larger systems PRECONDITIONER FULL_SINGLE_INVERSE ! the most robust choice (DIIS might sometimes be faster, but not as stable). MINIMIZER DIIS &END OT &OUTER_SCF ! repeat the inner SCF cycle 10 times MAX_SCF 20 EPS_SCF 1.0E-4 ! must match the above &END &END SCF ! specify the exchange and correlation treatment &XC ! use a PBE functional &XC_FUNCTIONAL &PBE &END &END XC_FUNCTIONAL &END XC &END DFT ! description of the system &SUBSYS &CELL ! unit cells that are orthorhombic are more efficient with CP2K ABC [angstrom] 21.98167992 21.98167992 25.64529419 &END CELL ! atom coordinates can be in the &COORD section, ! or provided as an external file. &TOPOLOGY COORD_FILE_NAME Ni-1008-2k.xyz COORD_FILE_FORMAT XYZ &END ! MOLOPT basis sets are fairly costly, ! but in the 'DZVP-MOLOPT-SR-GTH' available for all elements ! their contracted nature makes them suitable ! for condensed and gas phase systems alike. &KIND Ni BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PBE-q18 &END KIND &END SUBSYS&END FORCE_EVAL ! how to propagate the system, selection via RUN_TYPE in the &GLOBAL section&MOTION! &GEO_OPT! OPTIMIZER LBFGS ! Good choice for 'small' systems (use LBFGS for large systems)! MAX_ITER 100! MAX_DR [bohr] 0.003 ! adjust target as needed! &BFGS! &END! &END &MD ENSEMBLE NPT_I ! sampling the canonical ensemble, accurate properties might need NVE TEMPERATURE [K] 2000 TIMESTEP [fs] 1 STEPS 1000000 # GLE thermostat as generated at http://epfl-cosmo.github.io/gle4md # GLE provides an effective NVT sampling. &BAROSTAT PRESSURE 1.0 &END BAROSTAT &THERMOSTAT &NOSE &END NOSE &END THERMOSTAT &END MD &PRINT &TRAJECTORY &EACH MD 100 &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES OFF &END FORCES &RESTART_HISTORY &EACH MD 200 &END EACH &END RESTART_HISTORY &RESTART BACKUP_COPIES 3 &EACH MD 200 &END EACH &END RESTART &END PRINT&END</div>