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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds Initial system volume: 27848.129123109 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_912978207512_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.129 27848.129 2508.8826 2508.8826 1000 -10463.45 -10463.45 -10530.625 -10530.625 259.97375 259.97375 27977.215 27977.215 1837.7287 1837.7287 Loop time of 25.8883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.337 ns/day, 7.191 hours/ns, 38.628 timesteps/s, 77.255 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 | 25.803 | 25.803 | 25.803 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015564 | 0.015564 | 0.015564 | 0.0 | 0.06 Output | 0.00012552 | 0.00012552 | 0.00012552 | 0.0 | 0.00 Modify | 0.062654 | 0.062654 | 0.062654 | 0.0 | 0.24 Other | | 0.006494 | | | 0.03 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.175451190819, Press = -33.2173741499558 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10463.45 -10463.45 -10530.625 -10530.625 259.97375 259.97375 27977.215 27977.215 1837.7287 1837.7287 2000 -10458.615 -10458.615 -10525.752 -10525.752 259.8256 259.8256 28018.328 28018.328 410.561 410.561 Loop time of 29.161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.963 ns/day, 8.100 hours/ns, 34.292 timesteps/s, 68.585 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 | 29.082 | 29.082 | 29.082 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 0.05 Output | 4.298e-05 | 4.298e-05 | 4.298e-05 | 0.0 | 0.00 Modify | 0.059665 | 0.059665 | 0.059665 | 0.0 | 0.20 Other | | 0.005181 | | | 0.02 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: 135350 ave 135350 max 135350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135350 Ave neighs/atom = 67.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987814474163, Press = -6.26176997350278 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10458.615 -10458.615 -10525.752 -10525.752 259.8256 259.8256 28018.328 28018.328 410.561 410.561 3000 -10460.535 -10460.535 -10527.284 -10527.284 258.32639 258.32639 28014.683 28014.683 120.48283 120.48283 Loop time of 29.2947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.949 ns/day, 8.137 hours/ns, 34.136 timesteps/s, 68.272 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 | 29.216 | 29.216 | 29.216 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 0.05 Output | 6.6534e-05 | 6.6534e-05 | 6.6534e-05 | 0.0 | 0.00 Modify | 0.059534 | 0.059534 | 0.059534 | 0.0 | 0.20 Other | | 0.005129 | | | 0.02 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: 135052 ave 135052 max 135052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135052 Ave neighs/atom = 67.526 Neighbor list builds = 0 Dangerous builds = 0 28008.7929054085 LAMMPS calculation completed