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 = 3.6150017 3.6150017 3.6150017 Created orthogonal box = (0 0 0) to (36.150017 36.150017 36.150017) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.150017 36.150017 36.150017) create_atoms CPU = 0.001 seconds Initial system volume: 47241.6991787759 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_592013496703_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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.468 -14008.468 -14160 -14160 293.15 293.15 47241.699 47241.699 3426.1309 3426.1309 1000 -13844.518 -13844.518 -13999.043 -13999.043 298.93801 298.93801 47949.054 47949.054 -274.71503 -274.71503 Loop time of 14.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.286 timesteps/s, 273.144 katom-step/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.398 | 14.398 | 14.398 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044216 | 0.044216 | 0.044216 | 0.0 | 0.30 Output | 9.3145e-05 | 9.3145e-05 | 9.3145e-05 | 0.0 | 0.00 Modify | 0.17882 | 0.17882 | 0.17882 | 0.0 | 1.22 Other | | 0.02319 | | | 0.16 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.228681782763, Press = -112.378346636371 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13844.518 -13844.518 -13999.043 -13999.043 298.93801 298.93801 47949.054 47949.054 -274.71503 -274.71503 2000 -13854.23 -13854.23 -14004.937 -14004.937 291.55307 291.55307 47956.045 47956.045 -1189.1143 -1189.1143 Loop time of 14.6126 on 1 procs for 1000 steps with 4000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.434 timesteps/s, 273.737 katom-step/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.389 | 14.389 | 14.389 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040579 | 0.040579 | 0.040579 | 0.0 | 0.28 Output | 0.00029537 | 0.00029537 | 0.00029537 | 0.0 | 0.00 Modify | 0.1661 | 0.1661 | 0.1661 | 0.0 | 1.14 Other | | 0.01662 | | | 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: 827212 ave 827212 max 827212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827212 Ave neighs/atom = 206.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.05363215347, Press = -5.87252283123406 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13854.23 -13854.23 -14004.937 -14004.937 291.55307 291.55307 47956.045 47956.045 -1189.1143 -1189.1143 3000 -13855.285 -13855.285 -14006.517 -14006.517 292.56877 292.56877 47890.31 47890.31 520.86025 520.86025 Loop time of 14.8713 on 1 procs for 1000 steps with 4000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.244 timesteps/s, 268.975 katom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.616 | 14.616 | 14.616 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048613 | 0.048613 | 0.048613 | 0.0 | 0.33 Output | 8.4539e-05 | 8.4539e-05 | 8.4539e-05 | 0.0 | 0.00 Modify | 0.17961 | 0.17961 | 0.17961 | 0.0 | 1.21 Other | | 0.02681 | | | 0.18 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: 826346 ave 826346 max 826346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826346 Ave neighs/atom = 206.5865 Neighbor list builds = 0 Dangerous builds = 0 47916.1172080707 LAMMPS calculation completed