LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6147282 3.6147282 3.6147282 Created orthogonal box = (0 0 0) to (36.147282 36.147282 36.147282) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.147282 36.147282 36.147282) create_atoms CPU = 0.000 seconds Initial system volume: 47230.9764934248 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_942551040047_006#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13936.4 -13936.4 -14098.271 -14098.271 313.15 313.15 47230.976 47230.976 3660.6685 3660.6685 1000 -13760.756 -13760.756 -13923.574 -13923.574 314.98318 314.98318 48187.998 48187.998 -2251.0864 -2251.0864 Loop time of 14.8995 on 1 procs for 1000 steps with 4000 atoms Performance: 5.799 ns/day, 4.139 hours/ns, 67.117 timesteps/s, 268.466 katom-step/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.73 | 14.73 | 14.73 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032453 | 0.032453 | 0.032453 | 0.0 | 0.22 Output | 0.00010921 | 0.00010921 | 0.00010921 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.81 Other | | 0.01628 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.316187468373, Press = -82.6939239573234 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13760.756 -13760.756 -13923.574 -13923.574 314.98318 314.98318 48187.998 48187.998 -2251.0864 -2251.0864 2000 -13772.379 -13772.379 -13934.326 -13934.326 313.29835 313.29835 48039.152 48039.152 666.8917 666.8917 Loop time of 14.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 6.006 ns/day, 3.996 hours/ns, 69.513 timesteps/s, 278.051 katom-step/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.216 | 14.216 | 14.216 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031726 | 0.031726 | 0.031726 | 0.0 | 0.22 Output | 8.3097e-05 | 8.3097e-05 | 8.3097e-05 | 0.0 | 0.00 Modify | 0.12258 | 0.12258 | 0.12258 | 0.0 | 0.85 Other | | 0.01496 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887324 ave 887324 max 887324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887324 Ave neighs/atom = 221.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044404560704, Press = -5.7607331496432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13772.379 -13772.379 -13934.326 -13934.326 313.29835 313.29835 48039.152 48039.152 666.8917 666.8917 3000 -13765.684 -13765.684 -13928.654 -13928.654 315.27581 315.27581 48087.152 48087.152 -31.379533 -31.379533 Loop time of 18.3839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.107 hours/ns, 54.395 timesteps/s, 217.581 katom-step/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031327 | 0.031327 | 0.031327 | 0.0 | 0.17 Output | 7.2055e-05 | 7.2055e-05 | 7.2055e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.90 Other | | 0.0137 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889656 ave 889656 max 889656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889656 Ave neighs/atom = 222.414 Neighbor list builds = 0 Dangerous builds = 0 48076.5539881848 LAMMPS calculation completed