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 = 3.9211412 3.9211412 3.9211412 Created orthogonal box = (0 0 0) to (39.211412 39.211412 39.211412) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.211412 39.211412 39.211412) create_atoms CPU = 0.001 seconds Initial system volume: 60288.9104073646 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_137572817842_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 ghost atom cutoff = 9 binsize = 4.5, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20663.595 -20663.595 -20794.451 -20794.451 253.15 253.15 60288.91 60288.91 2318.372 2318.372 1000 -20538.259 -20538.259 -20667.443 -20667.443 249.91466 249.91466 60359.837 60359.837 -1677.5094 -1677.5094 Loop time of 14 on 1 procs for 1000 steps with 4000 atoms Performance: 6.171 ns/day, 3.889 hours/ns, 71.428 timesteps/s, 285.713 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 | 13.822 | 13.822 | 13.822 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03092 | 0.03092 | 0.03092 | 0.0 | 0.22 Output | 8.3127e-05 | 8.3127e-05 | 8.3127e-05 | 0.0 | 0.00 Modify | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.95 Other | | 0.01409 | | | 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.68613263303, Press = -73.4430109085894 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 ghost atom cutoff = 9 binsize = 4.5, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20538.259 -20538.259 -20667.443 -20667.443 249.91466 249.91466 60359.837 60359.837 -1677.5094 -1677.5094 2000 -20533.133 -20533.133 -20665.241 -20665.241 255.57279 255.57279 60300.326 60300.326 2982.3201 2982.3201 Loop time of 14.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.075 timesteps/s, 272.300 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 | 14.509 | 14.509 | 14.509 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030288 | 0.030288 | 0.030288 | 0.0 | 0.21 Output | 0.00018162 | 0.00018162 | 0.00018162 | 0.0 | 0.00 Modify | 0.13627 | 0.13627 | 0.13627 | 0.0 | 0.93 Other | | 0.01356 | | | 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: 800154 ave 800154 max 800154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800154 Ave neighs/atom = 200.0385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048231753159, Press = 5.26617426001606 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 ghost atom cutoff = 9 binsize = 4.5, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20533.133 -20533.133 -20665.241 -20665.241 255.57279 255.57279 60300.326 60300.326 2982.3201 2982.3201 3000 -20524.524 -20524.524 -20656.387 -20656.387 255.09633 255.09633 60373.671 60373.671 -2108.1406 -2108.1406 Loop time of 14.5527 on 1 procs for 1000 steps with 4000 atoms Performance: 5.937 ns/day, 4.042 hours/ns, 68.716 timesteps/s, 274.864 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 | 14.38 | 14.38 | 14.38 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029598 | 0.029598 | 0.029598 | 0.0 | 0.20 Output | 7.0282e-05 | 7.0282e-05 | 7.0282e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.89 Other | | 0.01344 | | | 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: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.0395 Neighbor list builds = 0 Dangerous builds = 0 60338.1649523893 LAMMPS calculation completed