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 = 3.1501534 3.1501534 3.1501534 Created orthogonal box = (0 0 0) to (31.501534 31.501534 31.501534) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.501534 31.501534 31.501534) create_atoms CPU = 0.000 seconds Initial system volume: 31260.4406254048 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_271256517527_005#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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, 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 -13544.26 -13544.26 -13620.008 -13620.008 293.15 293.15 31260.441 31260.441 2588.1268 2588.1268 1000 -13471.917 -13471.917 -13548.56 -13548.56 296.61625 296.61625 31343.299 31343.299 2509.2588 2509.2588 Loop time of 3.76928 on 1 procs for 1000 steps with 2000 atoms Performance: 22.922 ns/day, 1.047 hours/ns, 265.302 timesteps/s, 530.605 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 | 3.6765 | 3.6765 | 3.6765 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020361 | 0.020361 | 0.020361 | 0.0 | 0.54 Output | 4.6127e-05 | 4.6127e-05 | 4.6127e-05 | 0.0 | 0.00 Modify | 0.065601 | 0.065601 | 0.065601 | 0.0 | 1.74 Other | | 0.006733 | | | 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 = 292.799485180915, Press = 36.9614549209304 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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, 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 -13471.917 -13471.917 -13548.56 -13548.56 296.61625 296.61625 31343.299 31343.299 2509.2588 2509.2588 2000 -13463.826 -13463.826 -13539.436 -13539.436 292.6212 292.6212 31328.885 31328.885 4311.268 4311.268 Loop time of 4.68795 on 1 procs for 1000 steps with 2000 atoms Performance: 18.430 ns/day, 1.302 hours/ns, 213.313 timesteps/s, 426.626 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 | 4.594 | 4.594 | 4.594 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020256 | 0.020256 | 0.020256 | 0.0 | 0.43 Output | 4.5886e-05 | 4.5886e-05 | 4.5886e-05 | 0.0 | 0.00 Modify | 0.066984 | 0.066984 | 0.066984 | 0.0 | 1.43 Other | | 0.006646 | | | 0.14 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: 277772 ave 277772 max 277772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277772 Ave neighs/atom = 138.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.068874181138, Press = 8.67036019069414 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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, 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 -13463.826 -13463.826 -13539.436 -13539.436 292.6212 292.6212 31328.885 31328.885 4311.268 4311.268 3000 -13464.24 -13464.24 -13540.364 -13540.364 294.60549 294.60549 31359.673 31359.673 1706.6208 1706.6208 Loop time of 4.73612 on 1 procs for 1000 steps with 2000 atoms Performance: 18.243 ns/day, 1.316 hours/ns, 211.143 timesteps/s, 422.286 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 | 4.644 | 4.644 | 4.644 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019955 | 0.019955 | 0.019955 | 0.0 | 0.42 Output | 4.819e-05 | 4.819e-05 | 4.819e-05 | 0.0 | 0.00 Modify | 0.065883 | 0.065883 | 0.065883 | 0.0 | 1.39 Other | | 0.00623 | | | 0.13 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: 278854 ave 278854 max 278854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278854 Ave neighs/atom = 139.427 Neighbor list builds = 0 Dangerous builds = 0 31377.4164376182 LAMMPS calculation completed 8013665 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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, 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 -13452.889 -13452.889 -13534.399 -13534.399 315.45132 315.45132 31344.713 31344.713 3674.3399 3674.3399 4000 -13452.651 -13452.651 -13534.662 -13534.662 317.39001 317.39001 31372.745 31372.745 1501.2445 1501.2445 Loop time of 4.44971 on 1 procs for 1000 steps with 2000 atoms Performance: 19.417 ns/day, 1.236 hours/ns, 224.734 timesteps/s, 449.467 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 | 4.3634 | 4.3634 | 4.3634 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 0.42 Output | 4.4664e-05 | 4.4664e-05 | 4.4664e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 1.39 Other | | 0.005975 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 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: 279778 ave 279778 max 279778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279778 Ave neighs/atom = 139.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394945320775, Press = 6.18026409891375 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 = 8.1002173 ghost atom cutoff = 8.1002173 binsize = 4.0501087, 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 : 4000 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 4000 -13452.651 -13452.651 -13534.662 -13534.662 317.39001 317.39001 31372.745 31372.745 1501.2445 1501.2445 5000 -13458.013 -13458.013 -13539.27 -13539.27 314.47133 314.47133 31384.127 31384.127 130.6711 130.6711 Loop time of 4.33561 on 1 procs for 1000 steps with 2000 atoms Performance: 19.928 ns/day, 1.204 hours/ns, 230.648 timesteps/s, 461.296 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 | 4.2509 | 4.2509 | 4.2509 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01819 | 0.01819 | 0.01819 | 0.0 | 0.42 Output | 5.8239e-05 | 5.8239e-05 | 5.8239e-05 | 0.0 | 0.00 Modify | 0.060656 | 0.060656 | 0.060656 | 0.0 | 1.40 Other | | 0.005828 | | | 0.13 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: 278746 ave 278746 max 278746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278746 Ave neighs/atom = 139.373 Neighbor list builds = 0 Dangerous builds = 0 31386.1717158249 LAMMPS calculation completed