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 = 2.9385732 2.9385732 2.9385732 Created orthogonal box = (0 0 0) to (29.385732 29.385732 29.385732) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (29.385732 29.385732 29.385732) create_atoms CPU = 0.000 seconds Initial system volume: 25375.2043761954 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -6980.0088 -6980.0088 -7045.4205 -7045.4205 253.15 253.15 25375.204 25375.204 2753.4068 2753.4068 1000 -7085.6888 -7085.6888 -7151.1482 -7151.1482 253.33456 253.33456 24066.029 24066.029 288.9549 288.9549 Loop time of 5.34957 on 1 procs for 1000 steps with 2000 atoms Performance: 16.151 ns/day, 1.486 hours/ns, 186.931 timesteps/s, 373.862 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 | 5.2174 | 5.2174 | 5.2174 | 0.0 | 97.53 Neigh | 0.038943 | 0.038943 | 0.038943 | 0.0 | 0.73 Comm | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.38 Output | 9.9135e-05 | 9.9135e-05 | 9.9135e-05 | 0.0 | 0.00 Modify | 0.065729 | 0.065729 | 0.065729 | 0.0 | 1.23 Other | | 0.00683 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5226 ave 5226 max 5226 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: 307592 ave 307592 max 307592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307592 Ave neighs/atom = 153.796 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 254.97916905167, Press = 99.5193148353933 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.576 | 4.576 | 4.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7085.6888 -7085.6888 -7151.1482 -7151.1482 253.33456 253.33456 24066.029 24066.029 288.9549 288.9549 2000 -7130.1566 -7130.1566 -7196.5208 -7196.5208 256.83601 256.83601 23610.656 23610.656 946.58482 946.58482 Loop time of 5.75898 on 1 procs for 1000 steps with 2000 atoms Performance: 15.003 ns/day, 1.600 hours/ns, 173.642 timesteps/s, 347.284 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 | 5.6229 | 5.6229 | 5.6229 | 0.0 | 97.64 Neigh | 0.039345 | 0.039345 | 0.039345 | 0.0 | 0.68 Comm | 0.021148 | 0.021148 | 0.021148 | 0.0 | 0.37 Output | 5.876e-05 | 5.876e-05 | 5.876e-05 | 0.0 | 0.00 Modify | 0.068851 | 0.068851 | 0.068851 | 0.0 | 1.20 Other | | 0.006678 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5152 ave 5152 max 5152 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: 310912 ave 310912 max 310912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310912 Ave neighs/atom = 155.456 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.334178107341, Press = 5.957795985385 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7130.1566 -7130.1566 -7196.5208 -7196.5208 256.83601 256.83601 23610.656 23610.656 946.58482 946.58482 3000 -7144.9819 -7144.9819 -7210.3027 -7210.3027 252.79828 252.79828 23470.261 23470.261 -539.14377 -539.14377 Loop time of 5.59322 on 1 procs for 1000 steps with 2000 atoms Performance: 15.447 ns/day, 1.554 hours/ns, 178.788 timesteps/s, 357.576 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 | 5.4808 | 5.4808 | 5.4808 | 0.0 | 97.99 Neigh | 0.019038 | 0.019038 | 0.019038 | 0.0 | 0.34 Comm | 0.019281 | 0.019281 | 0.019281 | 0.0 | 0.34 Output | 0.00010097 | 0.00010097 | 0.00010097 | 0.0 | 0.00 Modify | 0.067202 | 0.067202 | 0.067202 | 0.0 | 1.20 Other | | 0.006827 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5170 ave 5170 max 5170 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: 312638 ave 312638 max 312638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312638 Ave neighs/atom = 156.319 Neighbor list builds = 2 Dangerous builds = 0 23689.1965951982 LAMMPS calculation completed 6077421070823 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7110.9881 -7110.9881 -7194.8943 -7194.8943 324.72573 324.72573 23476.86 23476.86 846.72643 846.72643 4000 -7116.2814 -7116.2814 -7199.3009 -7199.3009 321.2941 321.2941 23500.731 23500.731 1134.2667 1134.2667 Loop time of 5.06141 on 1 procs for 1000 steps with 2000 atoms Performance: 17.070 ns/day, 1.406 hours/ns, 197.573 timesteps/s, 395.147 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 | 4.9792 | 4.9792 | 4.9792 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 0.34 Output | 7.8867e-05 | 7.8867e-05 | 7.8867e-05 | 0.0 | 0.00 Modify | 0.059106 | 0.059106 | 0.059106 | 0.0 | 1.17 Other | | 0.005829 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5156 ave 5156 max 5156 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: 311958 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 155.979 Neighbor list builds = 0 Dangerous builds = 0 23597.4410035226 LAMMPS calculation completed