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 = 3.304 3.304 3.304 Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.04 33.04 33.04) create_atoms CPU = 0.000 seconds Initial system volume: 36067.8386318726 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_816821594689_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 -16119.085 -16119.085 -16200 -16200 313.15 313.15 36067.839 36067.839 2396.222 2396.222 1000 -16033.56 -16033.56 -16113.673 -16113.673 310.04474 310.04474 36160.489 36160.489 -414.30931 -414.30931 Loop time of 2.46732 on 1 procs for 1000 steps with 2000 atoms Performance: 35.018 ns/day, 0.685 hours/ns, 405.298 timesteps/s, 810.596 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3839 | 2.3839 | 2.3839 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 0.61 Output | 6.3048e-05 | 6.3048e-05 | 6.3048e-05 | 0.0 | 0.00 Modify | 0.062385 | 0.062385 | 0.062385 | 0.0 | 2.53 Other | | 0.005808 | | | 0.24 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: 176000 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49840328914, Press = -18.0063480449662 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 = 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 -16033.56 -16033.56 -16113.673 -16113.673 310.04474 310.04474 36160.489 36160.489 -414.30931 -414.30931 2000 -16029.6 -16029.6 -16112.87 -16112.87 322.26165 322.26165 36213.867 36213.867 -2550.5929 -2550.5929 Loop time of 2.88896 on 1 procs for 1000 steps with 2000 atoms Performance: 29.907 ns/day, 0.802 hours/ns, 346.145 timesteps/s, 692.291 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 | 2.8041 | 2.8041 | 2.8041 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015184 | 0.015184 | 0.015184 | 0.0 | 0.53 Output | 3.231e-05 | 3.231e-05 | 3.231e-05 | 0.0 | 0.00 Modify | 0.06402 | 0.06402 | 0.06402 | 0.0 | 2.22 Other | | 0.005668 | | | 0.20 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: 176000 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271651156208, Press = -5.43415710719224 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 = 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 -16029.6 -16029.6 -16112.87 -16112.87 322.26165 322.26165 36213.867 36213.867 -2550.5929 -2550.5929 3000 -16039.232 -16039.232 -16119.023 -16119.023 308.79984 308.79984 36143.386 36143.386 495.12658 495.12658 Loop time of 2.85947 on 1 procs for 1000 steps with 2000 atoms Performance: 30.215 ns/day, 0.794 hours/ns, 349.715 timesteps/s, 699.430 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 | 2.7754 | 2.7754 | 2.7754 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015179 | 0.015179 | 0.015179 | 0.0 | 0.53 Output | 3.3614e-05 | 3.3614e-05 | 3.3614e-05 | 0.0 | 0.00 Modify | 0.063217 | 0.063217 | 0.063217 | 0.0 | 2.21 Other | | 0.005626 | | | 0.20 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: 174950 ave 174950 max 174950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174950 Ave neighs/atom = 87.475 Neighbor list builds = 0 Dangerous builds = 0 36157.6931591731 LAMMPS calculation completed 16088982659951 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 = 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 : 3000 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 3000 -16071.699 -16071.699 -16135.114 -16135.114 245.42293 245.42293 36176.358 36176.358 -2063.5148 -2063.5148 4000 -16059.687 -16059.687 -16126.768 -16126.768 259.60735 259.60735 36198.083 36198.083 -2707.8926 -2707.8926 Loop time of 2.84665 on 1 procs for 1000 steps with 2000 atoms Performance: 30.351 ns/day, 0.791 hours/ns, 351.290 timesteps/s, 702.580 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 | 2.7627 | 2.7627 | 2.7627 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.53 Output | 6.1726e-05 | 6.1726e-05 | 6.1726e-05 | 0.0 | 0.00 Modify | 0.06323 | 0.06323 | 0.06323 | 0.0 | 2.22 Other | | 0.00562 | | | 0.20 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: 175136 ave 175136 max 175136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175136 Ave neighs/atom = 87.568 Neighbor list builds = 0 Dangerous builds = 0 36141.640436909 LAMMPS calculation completed