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 = 3.181191 3.181191 3.181191 Created orthogonal box = (0 0 0) to (31.81191 31.81191 31.81191) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.81191 31.81191 31.81191) create_atoms CPU = 0.001 seconds Initial system volume: 32193.5770591129 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_560387080449_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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, 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 57.357153 57.357153 -18.390178 -18.390178 293.15 293.15 32193.577 32193.577 2513.1665 2513.1665 1000 129.24462 129.24462 53.886147 53.886147 291.64508 291.64508 32387.202 32387.202 -463.38319 -463.38319 Loop time of 129.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.875 hours/ns, 7.743 timesteps/s, 15.486 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.05 | 129.05 | 129.05 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 0.01 Output | 0.00012072 | 0.00012072 | 0.00012072 | 0.0 | 0.00 Modify | 0.069683 | 0.069683 | 0.069683 | 0.0 | 0.05 Other | | 0.009857 | | | 0.01 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 = 292.806083636463, Press = -46.6102189712421 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, 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 129.24462 129.24462 53.886147 53.886147 291.64508 291.64508 32387.202 32387.202 -463.38319 -463.38319 2000 135.4432 135.4432 58.291943 58.291943 298.58334 298.58334 32416.015 32416.015 -2460.8435 -2460.8435 Loop time of 123.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.313 hours/ns, 8.095 timesteps/s, 16.191 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 | 123.44 | 123.44 | 123.44 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 0.01 Output | 4.9243e-05 | 4.9243e-05 | 4.9243e-05 | 0.0 | 0.00 Modify | 0.064836 | 0.064836 | 0.064836 | 0.0 | 0.05 Other | | 0.007031 | | | 0.01 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: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.289809185209, Press = -9.47601066301305 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, 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 135.4432 135.4432 58.291943 58.291943 298.58334 298.58334 32416.015 32416.015 -2460.8435 -2460.8435 3000 136.10633 136.10633 60.053095 60.053095 294.33388 294.33388 32394.506 32394.506 291.32042 291.32042 Loop time of 122.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.704 ns/day, 34.097 hours/ns, 8.147 timesteps/s, 16.293 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 | 122.67 | 122.67 | 122.67 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014505 | 0.014505 | 0.014505 | 0.0 | 0.01 Output | 5.0706e-05 | 5.0706e-05 | 5.0706e-05 | 0.0 | 0.00 Modify | 0.062847 | 0.062847 | 0.062847 | 0.0 | 0.05 Other | | 0.005945 | | | 0.00 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: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 32394.2157709 LAMMPS calculation completed d