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 = 3.5657194 3.5657194 3.5657194 Created orthogonal box = (0 0 0) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.657194 35.657194 35.657194) create_atoms CPU = 0.001 seconds Initial system volume: 45335.8204157622 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_903987585848_005#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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, 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 -58641.098 -58641.098 -58985.559 -58985.559 333.15 333.15 45335.82 45335.82 8115.4768 8115.4768 1000 -58290.84 -58290.84 -58623.064 -58623.064 321.3146 321.3146 45605.085 45605.085 -1375.8179 -1375.8179 Loop time of 34.2858 on 1 procs for 1000 steps with 8000 atoms Performance: 2.520 ns/day, 9.524 hours/ns, 29.167 timesteps/s, 233.333 katom-step/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.938 | 33.938 | 33.938 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050504 | 0.050504 | 0.050504 | 0.0 | 0.15 Output | 0.00014202 | 0.00014202 | 0.00014202 | 0.0 | 0.00 Modify | 0.26077 | 0.26077 | 0.26077 | 0.0 | 0.76 Other | | 0.03616 | | | 0.11 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 = 333.044218982365, Press = -164.910238263052 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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, 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) = 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 1000 -58290.84 -58290.84 -58623.064 -58623.064 321.3146 321.3146 45605.085 45605.085 -1375.8179 -1375.8179 2000 -58287.376 -58287.376 -58633.51 -58633.51 334.76776 334.76776 45597.96 45597.96 -869.01552 -869.01552 Loop time of 35.6414 on 1 procs for 1000 steps with 8000 atoms Performance: 2.424 ns/day, 9.900 hours/ns, 28.057 timesteps/s, 224.458 katom-step/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.297 | 35.297 | 35.297 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04924 | 0.04924 | 0.04924 | 0.0 | 0.14 Output | 9.2052e-05 | 9.2052e-05 | 9.2052e-05 | 0.0 | 0.00 Modify | 0.26604 | 0.26604 | 0.26604 | 0.0 | 0.75 Other | | 0.02947 | | | 0.08 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: 688714 ave 688714 max 688714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688714 Ave neighs/atom = 86.08925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156556632354, Press = -9.92009391831909 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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, 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) = 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 2000 -58287.376 -58287.376 -58633.51 -58633.51 334.76776 334.76776 45597.96 45597.96 -869.01552 -869.01552 3000 -58284.614 -58284.614 -58634.827 -58634.827 338.71268 338.71268 45566.716 45566.716 2482.1293 2482.1293 Loop time of 33.3866 on 1 procs for 1000 steps with 8000 atoms Performance: 2.588 ns/day, 9.274 hours/ns, 29.952 timesteps/s, 239.617 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 | 33.056 | 33.056 | 33.056 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045494 | 0.045494 | 0.045494 | 0.0 | 0.14 Output | 0.00019029 | 0.00019029 | 0.00019029 | 0.0 | 0.00 Modify | 0.25411 | 0.25411 | 0.25411 | 0.0 | 0.76 Other | | 0.03043 | | | 0.09 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: 688680 ave 688680 max 688680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688680 Ave neighs/atom = 86.085 Neighbor list builds = 0 Dangerous builds = 0 45588.3352591946 LAMMPS calculation completed