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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0 0 0) to (31.501383 31.501383 31.501383) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.501383 31.501383 31.501383) create_atoms CPU = 0.000 seconds Initial system volume: 31259.9912470721 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_230319944007_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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, 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 -13539.092 -13539.092 -13620.007 -13620.007 313.15 313.15 31259.991 31259.991 2764.8062 2764.8062 1000 -13463.605 -13463.605 -13542.642 -13542.642 305.88226 305.88226 31377.851 31377.851 379.44213 379.44213 Loop time of 3.79989 on 1 procs for 1000 steps with 2000 atoms Performance: 22.738 ns/day, 1.056 hours/ns, 263.166 timesteps/s, 526.332 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 | 3.7054 | 3.7054 | 3.7054 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.55 Output | 7.452e-05 | 7.452e-05 | 7.452e-05 | 0.0 | 0.00 Modify | 0.066879 | 0.066879 | 0.066879 | 0.0 | 1.76 Other | | 0.006782 | | | 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 = 311.062816602001, Press = 20.5155073803481 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, 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 -13463.605 -13463.605 -13542.642 -13542.642 305.88226 305.88226 31377.851 31377.851 379.44213 379.44213 2000 -13454.171 -13454.171 -13534.461 -13534.461 310.73314 310.73314 31351.498 31351.498 3069.271 3069.271 Loop time of 4.36211 on 1 procs for 1000 steps with 2000 atoms Performance: 19.807 ns/day, 1.212 hours/ns, 229.247 timesteps/s, 458.493 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 | 4.2742 | 4.2742 | 4.2742 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 0.44 Output | 8.6872e-05 | 8.6872e-05 | 8.6872e-05 | 0.0 | 0.00 Modify | 0.062173 | 0.062173 | 0.062173 | 0.0 | 1.43 Other | | 0.006274 | | | 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: 277848 ave 277848 max 277848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277848 Ave neighs/atom = 138.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.03198678062, Press = 8.5475072527768 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, 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 -13454.171 -13454.171 -13534.461 -13534.461 310.73314 310.73314 31351.498 31351.498 3069.271 3069.271 3000 -13452.867 -13452.867 -13534.37 -13534.37 315.42313 315.42313 31375.086 31375.086 1189.0531 1189.0531 Loop time of 5.55691 on 1 procs for 1000 steps with 2000 atoms Performance: 15.548 ns/day, 1.544 hours/ns, 179.956 timesteps/s, 359.912 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4484 | 5.4484 | 5.4484 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023984 | 0.023984 | 0.023984 | 0.0 | 0.43 Output | 0.0001522 | 0.0001522 | 0.0001522 | 0.0 | 0.00 Modify | 0.077094 | 0.077094 | 0.077094 | 0.0 | 1.39 Other | | 0.00732 | | | 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: 278976 ave 278976 max 278976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278976 Ave neighs/atom = 139.488 Neighbor list builds = 0 Dangerous builds = 0 31385.5152684586 LAMMPS calculation completed 4037158095107 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, 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 -13441.158 -13441.158 -13528.307 -13528.307 337.27543 337.27543 31333.252 31333.252 5371.5928 5371.5928 4000 -13441.48 -13441.48 -13527.957 -13527.957 334.67306 334.67306 31419.824 31419.824 -1582.6274 -1582.6274 Loop time of 4.69082 on 1 procs for 1000 steps with 2000 atoms Performance: 18.419 ns/day, 1.303 hours/ns, 213.182 timesteps/s, 426.364 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 | 4.6004 | 4.6004 | 4.6004 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0196 | 0.0196 | 0.0196 | 0.0 | 0.42 Output | 0.00020296 | 0.00020296 | 0.00020296 | 0.0 | 0.00 Modify | 0.064332 | 0.064332 | 0.064332 | 0.0 | 1.37 Other | | 0.006314 | | | 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: 280244 ave 280244 max 280244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280244 Ave neighs/atom = 140.122 Neighbor list builds = 0 Dangerous builds = 0 31394.0447356599 LAMMPS calculation completed