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_001#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 -17713.916 -17713.916 -17799.999 -17799.999 333.15 333.15 31710.522 31710.522 2899.6723 2899.6723 1000 -17625.155 -17625.155 -17711.591 -17711.591 334.51686 334.51686 31965.059 31965.059 -3031.4227 -3031.4227 Loop time of 7.123 on 1 procs for 1000 steps with 2000 atoms Performance: 12.130 ns/day, 1.979 hours/ns, 140.390 timesteps/s, 280.781 katom-step/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9754 | 6.9754 | 6.9754 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017611 | 0.017611 | 0.017611 | 0.0 | 0.25 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 1.73 Other | | 0.006545 | | | 0.09 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 = 331.648962478051, Press = -133.380211351665 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 -17625.155 -17625.155 -17711.591 -17711.591 334.51686 334.51686 31965.059 31965.059 -3031.4227 -3031.4227 2000 -17627.874 -17627.874 -17714.299 -17714.299 334.47163 334.47163 31853.671 31853.671 6965.8673 6965.8673 Loop time of 6.49329 on 1 procs for 1000 steps with 2000 atoms Performance: 13.306 ns/day, 1.804 hours/ns, 154.005 timesteps/s, 308.010 katom-step/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3583 | 6.3583 | 6.3583 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 0.23 Output | 3.7361e-05 | 3.7361e-05 | 3.7361e-05 | 0.0 | 0.00 Modify | 0.1141 | 0.1141 | 0.1141 | 0.0 | 1.76 Other | | 0.0058 | | | 0.09 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: 224272 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 112.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840314667799, Press = 10.0909566234297 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 -17627.874 -17627.874 -17714.299 -17714.299 334.47163 334.47163 31853.671 31853.671 6965.8673 6965.8673 3000 -17629.188 -17629.188 -17712.521 -17712.521 322.50701 322.50701 31955.927 31955.927 -2747.4536 -2747.4536 Loop time of 6.65152 on 1 procs for 1000 steps with 2000 atoms Performance: 12.990 ns/day, 1.848 hours/ns, 150.342 timesteps/s, 300.683 katom-step/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5288 | 6.5288 | 6.5288 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014494 | 0.014494 | 0.014494 | 0.0 | 0.22 Output | 5.4523e-05 | 5.4523e-05 | 5.4523e-05 | 0.0 | 0.00 Modify | 0.10253 | 0.10253 | 0.10253 | 0.0 | 1.54 Other | | 0.005662 | | | 0.09 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: 224358 ave 224358 max 224358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224358 Ave neighs/atom = 112.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.194650897399, Press = -5.40089923354476 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 5.82961 on 1 procs for 1000 steps with 2000 atoms Performance: 14.821 ns/day, 1.619 hours/ns, 171.538 timesteps/s, 343.076 katom-step/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.721 | 5.721 | 5.721 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023072 | 0.023072 | 0.023072 | 0.0 | 0.40 Output | 5.4233e-05 | 5.4233e-05 | 5.4233e-05 | 0.0 | 0.00 Modify | 0.079593 | 0.079593 | 0.079593 | 0.0 | 1.37 Other | | 0.005914 | | | 0.10 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