Dear CP2K community,<div> </div><div>I am currently running an md calculation using nose hoover thermostat. The calculation runs perfectly for a supercell (96 atoms). But when I use a slab with 348 atoms using the same setup, it fails. I used 3072 cpu's here. Could you please enlighten me if I am doing anything wrong or I should increase the node number more? </div><div> </div><div>Best,</div><div>Abrar Navid </div><div> </div><div>My input file:</div><div>&FORCE_EVAL METHOD SIRIUS ! Using SIRIUS method STRESS_TENSOR ANALYTICAL &PW_DFT &CONTROL PROCESSING_UNIT cpu STD_EVP_SOLVER_NAME LAPACK GEN_EVP_SOLVER_NAME LAPACK &END CONTROL &PARAMETERS ELECTRONIC_STRUCTURE_METHOD pseudopotential SMEARING_WIDTH 0.01 USE_SYMMETRY false NUM_MAG_DIMS 0! GK_CUTOFF 5 !ecutwfc ! PW_CUTOFF 20 GK_CUTOFF 7 !ecutwfc PW_CUTOFF 15 !ecutrho ENERGY_TOL 1e-10! POTENTIAL_TOL 1e-8! NUM_DFT_ITER 100 !?? NGRIDK 3 3 3 !kpoint SHIFTK 0 0 0 &END PARAMETERS &ITERATIVE_SOLVER ENERGY_TOLERANCE 1e-5! NUM_STEPS 20 !?? SUBSPACE_SIZE 4 TYPE DAVIDSON CONVERGE_BY_ENERGY 1 &END ITERATIVE_SOLVER &MIXER BETA 0.3 TYPE BROYDEN2 MAX_HISTORY 8 &END MIXER &END PW_DFT &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT ! DZVP-MOLOPT basis sets POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 &SCFEPS_SCF 1.0E-4 ! etot_conv_thr = 1.0e-4MAX_SCF 100 !n=400 &END SCF &MGRID CUTOFF 300 !Energy cutoff 300 &END MGRID &QS METHOD GPW ! GPW method combining Gaussian basis sets and plane waves &END QS &XC&XC_FUNCTIONAL&GGA_X_PBE&END GGA_X_PBE&GGA_C_PBE &END GGA_C_PBE! &LIBXC! FUNCTIONAL XC_LDA_X! &END LIBXC! &LIBXC! FUNCTIONAL XC_LDA_C_PZ! &END LIBXC! &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL A 12.278427332000 0.000000000000 0.000000000000 B 0.000000000000 12.278427332000 0.000000000000 C 0.000000000000 0.000000000000 63.345622170000 &END CELL &COORD SCALED[coordinate of atoms;] &END COORD &KIND C POTENTIAL upf C.json &END KIND &KIND N POTENTIAL upf N.json &END KIND &KIND H POTENTIAL upf H.json &END KIND &KIND I POTENTIAL upf I.json &END KIND &KIND Pb POTENTIAL upf Pb.json &END KIND &KIND Br POTENTIAL upf Br.json &END KIND &END SUBSYS&END FORCE_EVAL &MOTION &GEO_OPT OPTIMIZER BFGS MAX_FORCE 1.0E-3 !forc_conv_thr = 1.0e-3 ! MAX_ITER 400 &END GEO_OPT &MD ENSEMBLE NPT_F ! Molecular dynamics with NPT_F ensemble TIMESTEP 0.1 ! Timestep in fs should be 0.5 STEPS 100 TEMPERATURE 300 ! Initial temperature in Kelvin &THERMOSTAT TYPE NOSE &NOSE TIMECON 50 ! Thermostat time constant in fs LENGTH 3 ! Three chains for Nose-Hoover thermostat &END NOSE &END THERMOSTAT &BAROSTAT! TYPE MTK ! Martyna-Tuckerman-Klein barostat PRESSURE 1.0 ! Target pressure in atm TIMECON 50 ! Barostat time constant in fs &END BAROSTAT &END MD&END MOTION&GLOBAL PROJECT MAPI RUN_TYPE MD ! Molecular dynamics run PRINT_LEVEL MEDIUM&END GLOBAL</div> -- 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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/2afb876b-eeeb-4097-87f9-fb55ec6bb037n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2afb876b-eeeb-4097-87f9-fb55ec6bb037n%40googlegroups.com</a>.