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 = 3.302633 3.302633 3.302633 Created orthogonal box = (0 0 0) to (33.02633 33.02633 33.02633) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.02633 33.02633 33.02633) create_atoms CPU = 0.001 seconds Initial system volume: 36023.0889135607 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_103054252769_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 = 5.9837119 ghost atom cutoff = 5.9837119 binsize = 2.9918559, bins = 12 12 12 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16097.085 -16097.085 -16178 -16178 313.15 313.15 36023.089 36023.089 2399.2303 2399.2303 1000 -16017.415 -16017.415 -16096.488 -16096.488 306.02234 306.02234 35854.971 35854.971 1268.7531 1268.7531 Loop time of 1.33472 on 1 procs for 1000 steps with 2000 atoms Performance: 64.733 ns/day, 0.371 hours/ns, 749.222 timesteps/s, 1.498 Matom-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 | 1.2401 | 1.2401 | 1.2401 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 0.98 Output | 4.6206e-05 | 4.6206e-05 | 4.6206e-05 | 0.0 | 0.00 Modify | 0.07544 | 0.07544 | 0.07544 | 0.0 | 5.65 Other | | 0.006023 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.1577373072, Press = -24.0817763872329 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 = 5.9837119 ghost atom cutoff = 5.9837119 binsize = 2.9918559, bins = 12 12 12 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16017.415 -16017.415 -16096.488 -16096.488 306.02234 306.02234 35854.971 35854.971 1268.7531 1268.7531 2000 -16023.178 -16023.178 -16105.35 -16105.35 318.01608 318.01608 35902.611 35902.611 -406.77136 -406.77136 Loop time of 1.45216 on 1 procs for 1000 steps with 2000 atoms Performance: 59.498 ns/day, 0.403 hours/ns, 688.630 timesteps/s, 1.377 Matom-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 | 1.3667 | 1.3667 | 1.3667 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 0.80 Output | 2.5518e-05 | 2.5518e-05 | 2.5518e-05 | 0.0 | 0.00 Modify | 0.068644 | 0.068644 | 0.068644 | 0.0 | 4.73 Other | | 0.005174 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150308064037, Press = -7.40941824961041 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 = 5.9837119 ghost atom cutoff = 5.9837119 binsize = 2.9918559, bins = 12 12 12 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16023.178 -16023.178 -16105.35 -16105.35 318.01608 318.01608 35902.611 35902.611 -406.77136 -406.77136 3000 -16022.837 -16022.837 -16103.804 -16103.804 313.35394 313.35394 35947.517 35947.517 -3437.4192 -3437.4192 Loop time of 1.60961 on 1 procs for 1000 steps with 2000 atoms Performance: 53.677 ns/day, 0.447 hours/ns, 621.267 timesteps/s, 1.243 Matom-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 | 1.5156 | 1.5156 | 1.5156 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012873 | 0.012873 | 0.012873 | 0.0 | 0.80 Output | 6.8058e-05 | 6.8058e-05 | 6.8058e-05 | 0.0 | 0.00 Modify | 0.075369 | 0.075369 | 0.075369 | 0.0 | 4.68 Other | | 0.005715 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098666489109, Press = -7.96447570277703 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 = 5.9837119 ghost atom cutoff = 5.9837119 binsize = 2.9918559, bins = 12 12 12 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16022.837 -16022.837 -16103.804 -16103.804 313.35394 313.35394 35947.517 35947.517 -3437.4192 -3437.4192 4000 -16020.647 -16020.647 -16100.506 -16100.506 309.06409 309.06409 35880.815 35880.815 -67.582086 -67.582086 Loop time of 1.32171 on 1 procs for 1000 steps with 2000 atoms Performance: 65.370 ns/day, 0.367 hours/ns, 756.597 timesteps/s, 1.513 Matom-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 | 1.2453 | 1.2453 | 1.2453 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010495 | 0.010495 | 0.010495 | 0.0 | 0.79 Output | 8.543e-05 | 8.543e-05 | 8.543e-05 | 0.0 | 0.01 Modify | 0.061111 | 0.061111 | 0.061111 | 0.0 | 4.62 Other | | 0.004715 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 35883.6328858416 LAMMPS calculation completed