Dear CP2K community,<div><br /></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><br /></div><div>Best,</div><div>Abrar Navid</div><div><br /></div><div><u>My input file:</u></div><div>
<p>&FORCE_EVAL</p>
<p> METHOD SIRIUS ! Using SIRIUS method</p>
<p> STRESS_TENSOR ANALYTICAL</p>
<p> &PW_DFT</p>
<p> &CONTROL</p>
<p> PROCESSING_UNIT cpu</p>
<p> STD_EVP_SOLVER_NAME LAPACK</p>
<p> GEN_EVP_SOLVER_NAME LAPACK</p>
<p> &END CONTROL</p>
<p> </p>
<p><br /></p>
<p> &PARAMETERS</p>
<p> ELECTRONIC_STRUCTURE_METHOD pseudopotential</p>
<p> SMEARING_WIDTH 0.01</p>
<p> USE_SYMMETRY false</p>
<p> NUM_MAG_DIMS 0</p>
<p>! GK_CUTOFF 5 !ecutwfc</p>
<p> ! PW_CUTOFF 20</p>
<p> GK_CUTOFF 7 !ecutwfc</p>
<p> PW_CUTOFF 15 !ecutrho</p>
<p> ENERGY_TOL 1e-10</p>
<p>! POTENTIAL_TOL 1e-8</p>
<p>! NUM_DFT_ITER 100 !??</p>
<p> NGRIDK 3 3 3 !kpoint</p>
<p> SHIFTK 0 0 0 </p>
<p> &END PARAMETERS</p>
<p> &ITERATIVE_SOLVER</p>
<p> ENERGY_TOLERANCE 1e-5</p>
<p>! NUM_STEPS 20 !??</p>
<p> SUBSPACE_SIZE 4</p>
<p> TYPE DAVIDSON</p>
<p> CONVERGE_BY_ENERGY 1</p>
<p> &END ITERATIVE_SOLVER</p>
<p> &MIXER</p>
<p> BETA 0.3</p>
<p> TYPE BROYDEN2</p>
<p> MAX_HISTORY 8</p>
<p> &END MIXER</p>
<p><br /></p>
<p> &END PW_DFT</p>
<p><br /></p>
<p> &DFT</p>
<p> BASIS_SET_FILE_NAME BASIS_MOLOPT ! DZVP-MOLOPT basis sets</p>
<p> POTENTIAL_FILE_NAME GTH_POTENTIALS</p>
<p> CHARGE 0</p>
<p> &SCF</p>
<p> EPS_SCF 1.0E-4 ! etot_conv_thr = 1.0e-4</p>
<p> MAX_SCF 100 !n=400</p>
<p> &END SCF</p>
<p> &MGRID</p>
<p> CUTOFF 300 !Energy cutoff 300</p>
<p> &END MGRID</p>
<p> &QS</p>
<p> METHOD GPW ! GPW method combining Gaussian basis sets and plane waves</p>
<p> &END QS</p>
<p> &XC</p>
<p> &XC_FUNCTIONAL</p>
<p> &GGA_X_PBE</p>
<p> &END GGA_X_PBE</p>
<p> &GGA_C_PBE</p>
<p> &END GGA_C_PBE</p>
<p>! &LIBXC</p>
<p>! FUNCTIONAL XC_LDA_X</p>
<p>! &END LIBXC</p>
<p>! &LIBXC</p>
<p>! FUNCTIONAL XC_LDA_C_PZ</p>
<p>! &END LIBXC</p>
<p>! </p>
<p> &END XC_FUNCTIONAL</p>
<p> &END XC</p>
<p> &END DFT</p>
<p><br /></p>
<p> &SUBSYS</p>
<p> &CELL</p>
<p> A 12.278427332000 0.000000000000 0.000000000000</p>
<p> B 0.000000000000 12.278427332000 0.000000000000</p>
<p> C 0.000000000000 0.000000000000 63.345622170000</p>
<p> &END CELL</p>
<p><br /></p>
<p> &COORD</p>
<p> SCALED</p>
<p> [coordinate of atoms;]</p>
<p><br /></p>
<p> &END COORD</p>
<p><br /></p>
<p> &KIND C</p>
<p> POTENTIAL upf C.json</p>
<p> &END KIND</p>
<p><br /></p>
<p> &KIND N</p>
<p> POTENTIAL upf N.json</p>
<p> &END KIND</p>
<p> &KIND H</p>
<p> POTENTIAL upf H.json</p>
<p> &END KIND</p>
<p><br /></p>
<p> &KIND I</p>
<p> POTENTIAL upf I.json </p>
<p> &END KIND</p>
<p> &KIND Pb</p>
<p> POTENTIAL upf Pb.json</p>
<p> &END KIND</p>
<p> &KIND Br</p>
<p> POTENTIAL upf Br.json</p>
<p> &END KIND </p>
<p><br /></p>
<p> &END SUBSYS</p>
<p>&END FORCE_EVAL</p>
<p><br /></p>
<p>&MOTION</p>
<p> &GEO_OPT</p>
<p> OPTIMIZER BFGS</p>
<p> MAX_FORCE 1.0E-3 !forc_conv_thr = 1.0e-3</p>
<p> ! MAX_ITER 400</p>
<p> &END GEO_OPT</p>
<p> &MD</p>
<p> ENSEMBLE NPT_F ! Molecular dynamics with NPT_F ensemble</p>
<p> TIMESTEP 0.1 ! Timestep in fs should be 0.5</p>
<p> STEPS 100</p>
<p> TEMPERATURE 300 ! Initial temperature in Kelvin</p>
<p> &THERMOSTAT</p>
<p> TYPE NOSE</p>
<p> &NOSE</p>
<p> TIMECON 50 ! Thermostat time constant in fs</p>
<p> LENGTH 3 ! Three chains for Nose-Hoover thermostat</p>
<p> &END NOSE</p>
<p> &END THERMOSTAT</p>
<p> &BAROSTAT</p>
<p>! TYPE MTK ! Martyna-Tuckerman-Klein barostat</p>
<p> PRESSURE 1.0 ! Target pressure in atm</p>
<p> TIMECON 50 ! Barostat time constant in fs</p>
<p> &END BAROSTAT</p>
<p> &END MD</p>
<p>&END MOTION</p>
<p>&GLOBAL</p>
<p> PROJECT MAPI</p>
<p> RUN_TYPE MD ! Molecular dynamics run</p>
<p> PRINT_LEVEL MEDIUM</p>
<p>&END GLOBAL</p></div>
<p></p>
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