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 = 2.8553249 2.8553249 2.8553249 Created orthogonal box = (0 0 0) to (28.553249 28.553249 28.553249) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553249 28.553249 28.553249) create_atoms CPU = 0.000 seconds Initial system volume: 23279.1219411147 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.1229 -8169.1229 -8244.8702 -8244.8702 293.15 293.15 23279.122 23279.122 3475.4578 3475.4578 1000 -8095.661 -8095.661 -8169.1921 -8169.1921 284.57274 284.57274 23370.628 23370.628 -1354.9135 -1354.9135 Loop time of 4.46224 on 1 procs for 1000 steps with 2000 atoms Performance: 19.362 ns/day, 1.240 hours/ns, 224.103 timesteps/s, 448.206 katom-step/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3382 | 4.3382 | 4.3382 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034524 | 0.034524 | 0.034524 | 0.0 | 0.77 Output | 9.61e-05 | 9.61e-05 | 9.61e-05 | 0.0 | 0.00 Modify | 0.080762 | 0.080762 | 0.080762 | 0.0 | 1.81 Other | | 0.0087 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.614107501318, Press = 5.18548923617891 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8095.661 -8095.661 -8169.1921 -8169.1921 284.57274 284.57274 23370.628 23370.628 -1354.9135 -1354.9135 2000 -8088.2293 -8088.2293 -8164.1775 -8164.1775 293.92717 293.92717 23359.632 23359.632 436.64753 436.64753 Loop time of 4.94158 on 1 procs for 1000 steps with 2000 atoms Performance: 17.484 ns/day, 1.373 hours/ns, 202.365 timesteps/s, 404.729 katom-step/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8324 | 4.8324 | 4.8324 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 0.47 Output | 5.7347e-05 | 5.7347e-05 | 5.7347e-05 | 0.0 | 0.00 Modify | 0.077282 | 0.077282 | 0.077282 | 0.0 | 1.56 Other | | 0.008777 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 278242 ave 278242 max 278242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278242 Ave neighs/atom = 139.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80505879469, Press = 12.5351862249507 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.2293 -8088.2293 -8164.1775 -8164.1775 293.92717 293.92717 23359.632 23359.632 436.64753 436.64753 3000 -8086.1358 -8086.1358 -8160.8695 -8160.8695 289.22721 289.22721 23328.365 23328.365 1954.9369 1954.9369 Loop time of 4.78018 on 1 procs for 1000 steps with 2000 atoms Performance: 18.075 ns/day, 1.328 hours/ns, 209.197 timesteps/s, 418.394 katom-step/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.677 | 4.677 | 4.677 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.45 Output | 4.8351e-05 | 4.8351e-05 | 4.8351e-05 | 0.0 | 0.00 Modify | 0.073051 | 0.073051 | 0.073051 | 0.0 | 1.53 Other | | 0.00853 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 278058 ave 278058 max 278058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278058 Ave neighs/atom = 139.029 Neighbor list builds = 0 Dangerous builds = 0 23362.0004896514 LAMMPS calculation completed d