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 = 3.9200812 3.9200812 3.9200812 Created orthogonal box = (0 0 0) to (39.200812 39.200812 39.200812) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.200812 39.200812 39.200812) create_atoms CPU = 0.001 seconds Initial system volume: 60240.0328990154 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_870117231765_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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) = 7.528 | 7.528 | 7.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22918.119 -22918.119 -23079.989 -23079.989 313.15 313.15 60240.033 60240.033 2870.1923 2870.1923 1000 -22747.428 -22747.428 -22909.653 -22909.653 313.83478 313.83478 60907.785 60907.785 1695.051 1695.051 Loop time of 20.1311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.674 timesteps/s, 198.697 katom-step/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.901 | 19.901 | 19.901 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044904 | 0.044904 | 0.044904 | 0.0 | 0.22 Output | 0.00012638 | 0.00012638 | 0.00012638 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.82 Other | | 0.01981 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.118011278724, Press = 88.086618122008 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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) = 7.518 | 7.518 | 7.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22747.428 -22747.428 -22909.653 -22909.653 313.83478 313.83478 60907.785 60907.785 1695.051 1695.051 2000 -22729.569 -22729.569 -22891.121 -22891.121 312.53275 312.53275 60997.978 60997.978 948.5658 948.5658 Loop time of 17.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 4.810 ns/day, 4.989 hours/ns, 55.677 timesteps/s, 222.706 katom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.794 | 17.794 | 17.794 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032446 | 0.032446 | 0.032446 | 0.0 | 0.18 Output | 6.7657e-05 | 6.7657e-05 | 6.7657e-05 | 0.0 | 0.00 Modify | 0.11993 | 0.11993 | 0.11993 | 0.0 | 0.67 Other | | 0.01399 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9300 ave 9300 max 9300 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: 1.00127e+06 ave 1.00127e+06 max 1.00127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1001274 Ave neighs/atom = 250.3185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972490907074, Press = 6.29002355158092 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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) = 7.518 | 7.518 | 7.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22729.569 -22729.569 -22891.121 -22891.121 312.53275 312.53275 60997.978 60997.978 948.5658 948.5658 3000 -22718.182 -22718.182 -22885.246 -22885.246 323.19691 323.19691 61021.777 61021.777 584.76035 584.76035 Loop time of 17.0793 on 1 procs for 1000 steps with 4000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.550 timesteps/s, 234.201 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 | 16.927 | 16.927 | 16.927 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030079 | 0.030079 | 0.030079 | 0.0 | 0.18 Output | 5.0014e-05 | 5.0014e-05 | 5.0014e-05 | 0.0 | 0.00 Modify | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.65 Other | | 0.01098 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 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: 1.00189e+06 ave 1.00189e+06 max 1.00189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1001894 Ave neighs/atom = 250.4735 Neighbor list builds = 0 Dangerous builds = 0 60956.7907065208 LAMMPS calculation completed d 13622082 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.517 | 7.517 | 7.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22699.2 -22699.2 -22872.242 -22872.242 334.76106 334.76106 61160.943 61160.943 -3005.5251 -3005.5251 4000 -22721.148 -22721.148 -22891.309 -22891.309 329.18696 329.18696 60964.342 60964.342 1580.1737 1580.1737 Loop time of 17.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.959 ns/day, 4.839 hours/ns, 57.399 timesteps/s, 229.596 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 | 17.253 | 17.253 | 17.253 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032038 | 0.032038 | 0.032038 | 0.0 | 0.18 Output | 7.7736e-05 | 7.7736e-05 | 7.7736e-05 | 0.0 | 0.00 Modify | 0.12062 | 0.12062 | 0.12062 | 0.0 | 0.69 Other | | 0.01638 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9162 ave 9162 max 9162 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: 999664 ave 999664 max 999664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999664 Ave neighs/atom = 249.916 Neighbor list builds = 0 Dangerous builds = 0 61000.9944054319 LAMMPS calculation completed