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 = 3.5562933 3.5562933 3.5562933 Created orthogonal box = (0 0 0) to (35.562933 35.562933 35.562933) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.562933 35.562933 35.562933) create_atoms CPU = 0.001 seconds Initial system volume: 44977.2301895718 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_794973922560_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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -59439.447 -59439.447 -59783.908 -59783.908 333.15 333.15 44977.23 44977.23 8180.2514 8180.2514 1000 -59088.468 -59088.468 -59423.868 -59423.868 324.38571 324.38571 45206.898 45206.898 584.38584 584.38584 Loop time of 37.5441 on 1 procs for 1000 steps with 8000 atoms Performance: 2.301 ns/day, 10.429 hours/ns, 26.635 timesteps/s, 213.083 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 | 37.232 | 37.232 | 37.232 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036711 | 0.036711 | 0.036711 | 0.0 | 0.10 Output | 0.00014109 | 0.00014109 | 0.00014109 | 0.0 | 0.00 Modify | 0.25102 | 0.25102 | 0.25102 | 0.0 | 0.67 Other | | 0.02466 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137042246985, Press = -22.4095514866314 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -59088.468 -59088.468 -59423.868 -59423.868 324.38571 324.38571 45206.898 45206.898 584.38584 584.38584 2000 -59083.447 -59083.447 -59434.222 -59434.222 339.25675 339.25675 45239.789 45239.789 -2552.8176 -2552.8176 Loop time of 40.5 on 1 procs for 1000 steps with 8000 atoms Performance: 2.133 ns/day, 11.250 hours/ns, 24.691 timesteps/s, 197.531 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 | 40.167 | 40.167 | 40.167 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038303 | 0.038303 | 0.038303 | 0.0 | 0.09 Output | 8.7284e-05 | 8.7284e-05 | 8.7284e-05 | 0.0 | 0.00 Modify | 0.26759 | 0.26759 | 0.26759 | 0.0 | 0.66 Other | | 0.02751 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 704484 ave 704484 max 704484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704484 Ave neighs/atom = 88.0605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137863981713, Press = -6.47697687414414 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -59083.447 -59083.447 -59434.222 -59434.222 339.25675 339.25675 45239.789 45239.789 -2552.8176 -2552.8176 3000 -59081.909 -59081.909 -59442.751 -59442.751 348.99318 348.99318 45258.1 45258.1 -4536.1564 -4536.1564 Loop time of 38.5618 on 1 procs for 1000 steps with 8000 atoms Performance: 2.241 ns/day, 10.712 hours/ns, 25.932 timesteps/s, 207.459 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 | 38.251 | 38.251 | 38.251 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035403 | 0.035403 | 0.035403 | 0.0 | 0.09 Output | 6.2327e-05 | 6.2327e-05 | 6.2327e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 0.65 Other | | 0.02381 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 703208 ave 703208 max 703208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703208 Ave neighs/atom = 87.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930987235755, Press = -8.12746707070799 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -59081.909 -59081.909 -59442.751 -59442.751 348.99318 348.99318 45258.1 45258.1 -4536.1564 -4536.1564 4000 -59093.863 -59093.863 -59427.93 -59427.93 323.09773 323.09773 45165.222 45165.222 4560.2555 4560.2555 Loop time of 38.3806 on 1 procs for 1000 steps with 8000 atoms Performance: 2.251 ns/day, 10.661 hours/ns, 26.055 timesteps/s, 208.438 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.087 | 38.087 | 38.087 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 0.09 Output | 7.0192e-05 | 7.0192e-05 | 7.0192e-05 | 0.0 | 0.00 Modify | 0.24027 | 0.24027 | 0.24027 | 0.0 | 0.63 Other | | 0.01964 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 702834 ave 702834 max 702834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702834 Ave neighs/atom = 87.85425 Neighbor list builds = 0 Dangerous builds = 0 45212.2283413887 LAMMPS calculation completed ed