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 = 2.854876 2.854876 2.854876 Created orthogonal box = (0 0 0) to (28.54876 28.54876 28.54876) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.54876 28.54876 28.54876) create_atoms CPU = 0.000 seconds Initial system volume: 23268.1442449223 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_634187028437_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 -7944.7136 -7944.7136 -8030.7966 -8030.7966 333.15 333.15 23268.144 23268.144 3951.5813 3951.5813 1000 -7862.0424 -7862.0424 -7946.9434 -7946.9434 328.57552 328.57552 23372.697 23372.697 1218.2715 1218.2715 Loop time of 3.80725 on 1 procs for 1000 steps with 2000 atoms Performance: 22.694 ns/day, 1.058 hours/ns, 262.657 timesteps/s, 525.314 katom-step/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7098 | 3.7098 | 3.7098 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019708 | 0.019708 | 0.019708 | 0.0 | 0.52 Output | 7.982e-05 | 7.982e-05 | 7.982e-05 | 0.0 | 0.00 Modify | 0.07067 | 0.07067 | 0.07067 | 0.0 | 1.86 Other | | 0.007031 | | | 0.18 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 = 333.730676310867, Press = 156.034716756051 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 -7862.0424 -7862.0424 -7946.9434 -7946.9434 328.57552 328.57552 23372.697 23372.697 1218.2715 1218.2715 2000 -7854.0166 -7854.0166 -7942.0752 -7942.0752 340.79571 340.79571 23405.18 23405.18 9.486487 9.486487 Loop time of 4.4876 on 1 procs for 1000 steps with 2000 atoms Performance: 19.253 ns/day, 1.247 hours/ns, 222.836 timesteps/s, 445.672 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3973 | 4.3973 | 4.3973 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 0.42 Output | 5.0074e-05 | 5.0074e-05 | 5.0074e-05 | 0.0 | 0.00 Modify | 0.064375 | 0.064375 | 0.064375 | 0.0 | 1.43 Other | | 0.006816 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 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: 279010 ave 279010 max 279010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279010 Ave neighs/atom = 139.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339803263852, Press = 7.36408662149374 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 -7854.0166 -7854.0166 -7942.0752 -7942.0752 340.79571 340.79571 23405.18 23405.18 9.486487 9.486487 3000 -7852.4748 -7852.4748 -7938.8031 -7938.8031 334.09963 334.09963 23412.091 23412.091 -951.35227 -951.35227 Loop time of 4.54544 on 1 procs for 1000 steps with 2000 atoms Performance: 19.008 ns/day, 1.263 hours/ns, 220.001 timesteps/s, 440.001 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4541 | 4.4541 | 4.4541 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.42 Output | 5.349e-05 | 5.349e-05 | 5.349e-05 | 0.0 | 0.00 Modify | 0.065481 | 0.065481 | 0.065481 | 0.0 | 1.44 Other | | 0.006547 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 278308 ave 278308 max 278308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278308 Ave neighs/atom = 139.154 Neighbor list builds = 0 Dangerous builds = 0 23401.901477863 LAMMPS calculation completed d 7068681 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 : 3000 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 3000 -7893.0913 -7893.0913 -7956.8693 -7956.8693 246.82772 246.82772 23346.692 23346.692 631.66082 631.66082 4000 -7898.3071 -7898.3071 -7964.2488 -7964.2488 255.20103 255.20103 23354.108 23354.108 609.88138 609.88138 Loop time of 4.42327 on 1 procs for 1000 steps with 2000 atoms Performance: 19.533 ns/day, 1.229 hours/ns, 226.077 timesteps/s, 452.155 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3331 | 4.3331 | 4.3331 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019203 | 0.019203 | 0.019203 | 0.0 | 0.43 Output | 5.4673e-05 | 5.4673e-05 | 5.4673e-05 | 0.0 | 0.00 Modify | 0.064374 | 0.064374 | 0.064374 | 0.0 | 1.46 Other | | 0.006569 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 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: 277986 ave 277986 max 277986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277986 Ave neighs/atom = 138.993 Neighbor list builds = 0 Dangerous builds = 0 23360.6026449948 LAMMPS calculation completed