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 = 3.1651998 3.1651998 3.1651998 Created orthogonal box = (0 0 0) to (31.651998 31.651998 31.651998) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.651998 31.651998 31.651998) create_atoms CPU = 0.000 seconds Initial system volume: 31710.5223164227 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_645806019892_000#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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17734.587 -17734.587 -17799.999 -17799.999 253.15 253.15 31710.522 31710.522 2203.3936 2203.3936 1000 -17666.124 -17666.124 -17732.467 -17732.467 256.75208 256.75208 31862.233 31862.233 1323.4774 1323.4774 Loop time of 4.83597 on 1 procs for 1000 steps with 2000 atoms Performance: 17.866 ns/day, 1.343 hours/ns, 206.784 timesteps/s, 413.567 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7236 | 4.7236 | 4.7236 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019971 | 0.019971 | 0.019971 | 0.0 | 0.41 Output | 0.00011436 | 0.00011436 | 0.00011436 | 0.0 | 0.00 Modify | 0.083463 | 0.083463 | 0.083463 | 0.0 | 1.73 Other | | 0.008778 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.149191781512, Press = 89.9827896973597 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17666.124 -17666.124 -17732.467 -17732.467 256.75208 256.75208 31862.233 31862.233 1323.4774 1323.4774 2000 -17669.201 -17669.201 -17734.533 -17734.533 252.84307 252.84307 31861.993 31861.993 282.73532 282.73532 Loop time of 4.97946 on 1 procs for 1000 steps with 2000 atoms Performance: 17.351 ns/day, 1.383 hours/ns, 200.825 timesteps/s, 401.650 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8816 | 4.8816 | 4.8816 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016636 | 0.016636 | 0.016636 | 0.0 | 0.33 Output | 6.7928e-05 | 6.7928e-05 | 6.7928e-05 | 0.0 | 0.00 Modify | 0.074454 | 0.074454 | 0.074454 | 0.0 | 1.50 Other | | 0.00666 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224146 ave 224146 max 224146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224146 Ave neighs/atom = 112.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939093232837, Press = 5.77868902827827 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17669.201 -17669.201 -17734.533 -17734.533 252.84307 252.84307 31861.993 31861.993 282.73532 282.73532 3000 -17669.265 -17669.265 -17733.322 -17733.322 247.90599 247.90599 31874.677 31874.677 -579.6054 -579.6054 Loop time of 4.55509 on 1 procs for 1000 steps with 2000 atoms Performance: 18.968 ns/day, 1.265 hours/ns, 219.535 timesteps/s, 439.069 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4666 | 4.4666 | 4.4666 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015245 | 0.015245 | 0.015245 | 0.0 | 0.33 Output | 0.00010246 | 0.00010246 | 0.00010246 | 0.0 | 0.00 Modify | 0.067429 | 0.067429 | 0.067429 | 0.0 | 1.48 Other | | 0.00571 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224118 ave 224118 max 224118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224118 Ave neighs/atom = 112.059 Neighbor list builds = 0 Dangerous builds = 0 31865.3846574314 LAMMPS calculation completed 923354476 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17629.188 -17629.188 -17712.521 -17712.521 322.50701 322.50701 31955.927 31955.927 -2747.4536 -2747.4536 4000 -17628.542 -17628.542 -17712.774 -17712.774 325.98668 325.98668 31919.597 31919.597 819.92551 819.92551 Loop time of 4.51834 on 1 procs for 1000 steps with 2000 atoms Performance: 19.122 ns/day, 1.255 hours/ns, 221.320 timesteps/s, 442.640 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4343 | 4.4343 | 4.4343 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01444 | 0.01444 | 0.01444 | 0.0 | 0.32 Output | 0.0001185 | 0.0001185 | 0.0001185 | 0.0 | 0.00 Modify | 0.063973 | 0.063973 | 0.063973 | 0.0 | 1.42 Other | | 0.005488 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224286 ave 224286 max 224286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224286 Ave neighs/atom = 112.143 Neighbor list builds = 0 Dangerous builds = 0 31923.0280491746 LAMMPS calculation completed