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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.000 seconds Initial system volume: 43614.2078449095 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_592013496703_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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.208 43614.208 4217.3657 4217.3657 1000 -17443.982 -17443.982 -17616.79 -17616.79 334.30895 334.30895 44278.237 44278.237 731.84107 731.84107 Loop time of 16.5145 on 1 procs for 1000 steps with 4000 atoms Performance: 5.232 ns/day, 4.587 hours/ns, 60.553 timesteps/s, 242.211 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 | 16.33 | 16.33 | 16.33 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032086 | 0.032086 | 0.032086 | 0.0 | 0.19 Output | 9.2624e-05 | 9.2624e-05 | 9.2624e-05 | 0.0 | 0.00 Modify | 0.13749 | 0.13749 | 0.13749 | 0.0 | 0.83 Other | | 0.01473 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.673789377968, Press = -91.4214354365219 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.982 -17443.982 -17616.79 -17616.79 334.30895 334.30895 44278.237 44278.237 731.84107 731.84107 2000 -17448.121 -17448.121 -17618.064 -17618.064 328.76591 328.76591 44331.5 44331.5 -1546.0303 -1546.0303 Loop time of 16.0942 on 1 procs for 1000 steps with 4000 atoms Performance: 5.368 ns/day, 4.471 hours/ns, 62.134 timesteps/s, 248.536 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 | 15.919 | 15.919 | 15.919 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029836 | 0.029836 | 0.029836 | 0.0 | 0.19 Output | 4.9062e-05 | 4.9062e-05 | 4.9062e-05 | 0.0 | 0.00 Modify | 0.13272 | 0.13272 | 0.13272 | 0.0 | 0.82 Other | | 0.01288 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 891214 ave 891214 max 891214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891214 Ave neighs/atom = 222.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.250060311176, Press = -9.19515999503656 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17448.121 -17448.121 -17618.064 -17618.064 328.76591 328.76591 44331.5 44331.5 -1546.0303 -1546.0303 3000 -17450.148 -17450.148 -17620.732 -17620.732 330.00651 330.00651 44344.637 44344.637 -2433.9673 -2433.9673 Loop time of 15.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 5.400 ns/day, 4.444 hours/ns, 62.504 timesteps/s, 250.018 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029136 | 0.029136 | 0.029136 | 0.0 | 0.18 Output | 6.6806e-05 | 6.6806e-05 | 6.6806e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.76 Other | | 0.01173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 890576 ave 890576 max 890576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890576 Ave neighs/atom = 222.644 Neighbor list builds = 0 Dangerous builds = 0 44279.7827064846 LAMMPS calculation completed