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 = 3.9764 3.9764 3.9764 Created orthogonal box = (0 0 0) to (39.764 39.764 39.764) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.764 39.764 39.764) create_atoms CPU = 0.001 seconds Initial system volume: 62873.8705103264 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_463728687265_001#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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21860.805 -21860.805 -22022.675 -22022.675 313.15 313.15 62873.871 62873.871 2749.8979 2749.8979 1000 -21697.672 -21697.672 -21860.998 -21860.998 315.96532 315.96532 63491.56 63491.56 772.08356 772.08356 Loop time of 12.8719 on 1 procs for 1000 steps with 4000 atoms Performance: 6.712 ns/day, 3.576 hours/ns, 77.688 timesteps/s, 310.753 katom-step/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.676 | 12.676 | 12.676 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044017 | 0.044017 | 0.044017 | 0.0 | 0.34 Output | 0.00010774 | 0.00010774 | 0.00010774 | 0.0 | 0.00 Modify | 0.13304 | 0.13304 | 0.13304 | 0.0 | 1.03 Other | | 0.0192 | | | 0.15 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.515911664443, Press = -15.7759416855999 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21697.672 -21697.672 -21860.998 -21860.998 315.96532 315.96532 63491.56 63491.56 772.08356 772.08356 2000 -21697.951 -21697.951 -21856.096 -21856.096 305.94226 305.94226 63565.931 63565.931 -1239.4311 -1239.4311 Loop time of 12.9712 on 1 procs for 1000 steps with 4000 atoms Performance: 6.661 ns/day, 3.603 hours/ns, 77.094 timesteps/s, 308.375 katom-step/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.8 | 12.8 | 12.8 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.27 Output | 8.0812e-05 | 8.0812e-05 | 8.0812e-05 | 0.0 | 0.00 Modify | 0.12299 | 0.12299 | 0.12299 | 0.0 | 0.95 Other | | 0.0133 | | | 0.10 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: 692744 ave 692744 max 692744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692744 Ave neighs/atom = 173.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131636597032, Press = -5.45956487488071 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -21697.951 -21697.951 -21856.096 -21856.096 305.94226 305.94226 63565.931 63565.931 -1239.4311 -1239.4311 3000 -21691.866 -21691.866 -21850.333 -21850.333 306.56534 306.56534 63590.832 63590.832 -1355.7766 -1355.7766 Loop time of 12.3884 on 1 procs for 1000 steps with 4000 atoms Performance: 6.974 ns/day, 3.441 hours/ns, 80.720 timesteps/s, 322.881 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.224 | 12.224 | 12.224 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030147 | 0.030147 | 0.030147 | 0.0 | 0.24 Output | 5.7728e-05 | 5.7728e-05 | 5.7728e-05 | 0.0 | 0.00 Modify | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.99 Other | | 0.01176 | | | 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: 692944 ave 692944 max 692944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692944 Ave neighs/atom = 173.236 Neighbor list builds = 0 Dangerous builds = 0 63528.5233183188 LAMMPS calculation completed 7939267 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -21705.169 -21705.169 -21861.204 -21861.204 301.86041 301.86041 63437.079 63437.079 2805.7925 2805.7925 4000 -21719.326 -21719.326 -21872.844 -21872.844 296.99069 296.99069 63429.513 63429.513 1551.6086 1551.6086 Loop time of 11.9608 on 1 procs for 1000 steps with 4000 atoms Performance: 7.224 ns/day, 3.322 hours/ns, 83.607 timesteps/s, 334.427 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 | 11.796 | 11.796 | 11.796 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029248 | 0.029248 | 0.029248 | 0.0 | 0.24 Output | 7.2065e-05 | 7.2065e-05 | 7.2065e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 1.01 Other | | 0.01442 | | | 0.12 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: 694888 ave 694888 max 694888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694888 Ave neighs/atom = 173.722 Neighbor list builds = 0 Dangerous builds = 0 63486.9747071984 LAMMPS calculation completed