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 = 2.8755435 2.8755435 2.8755435 Created orthogonal box = (0 0 0) to (28.755435 28.755435 28.755435) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.755435 28.755435 28.755435) create_atoms CPU = 0.001 seconds Initial system volume: 23777.1523866401 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_859700307573_004#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 = 11.05351 ghost atom cutoff = 11.05351 binsize = 5.526755, bins = 6 6 6 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) = 7.422 | 7.422 | 7.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7662.7849 -7662.7849 -7748.8679 -7748.8679 333.15 333.15 23777.152 23777.152 3867.0664 3867.0664 1000 -7574.1775 -7574.1775 -7662.2679 -7662.2679 340.91882 340.91882 24038.085 24038.085 -2300.3371 -2300.3371 Loop time of 14.116 on 1 procs for 1000 steps with 2000 atoms Performance: 6.121 ns/day, 3.921 hours/ns, 70.842 timesteps/s, 141.683 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.001 | 14.001 | 14.001 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034475 | 0.034475 | 0.034475 | 0.0 | 0.24 Output | 0.00013509 | 0.00013509 | 0.00013509 | 0.0 | 0.00 Modify | 0.069673 | 0.069673 | 0.069673 | 0.0 | 0.49 Other | | 0.01029 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.451818289039, Press = -120.449193696379 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 = 11.05351 ghost atom cutoff = 11.05351 binsize = 5.526755, bins = 6 6 6 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7574.1775 -7574.1775 -7662.2679 -7662.2679 340.91882 340.91882 24038.085 24038.085 -2300.3371 -2300.3371 2000 -7572.7753 -7572.7753 -7661.0299 -7661.0299 341.5544 341.5544 24016.183 24016.183 -353.88812 -353.88812 Loop time of 14.0782 on 1 procs for 1000 steps with 2000 atoms Performance: 6.137 ns/day, 3.911 hours/ns, 71.032 timesteps/s, 142.064 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 | 13.961 | 13.961 | 13.961 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033775 | 0.033775 | 0.033775 | 0.0 | 0.24 Output | 7.8978e-05 | 7.8978e-05 | 7.8978e-05 | 0.0 | 0.00 Modify | 0.073166 | 0.073166 | 0.073166 | 0.0 | 0.52 Other | | 0.01044 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 972056 ave 972056 max 972056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972056 Ave neighs/atom = 486.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961070484242, Press = -12.641412363979 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 = 11.05351 ghost atom cutoff = 11.05351 binsize = 5.526755, bins = 6 6 6 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7572.7753 -7572.7753 -7661.0299 -7661.0299 341.5544 341.5544 24016.183 24016.183 -353.88812 -353.88812 3000 -7578.8905 -7578.8905 -7662.9255 -7662.9255 325.22412 325.22412 23987.53 23987.53 1327.6236 1327.6236 Loop time of 12.887 on 1 procs for 1000 steps with 2000 atoms Performance: 6.704 ns/day, 3.580 hours/ns, 77.598 timesteps/s, 155.195 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 | 12.784 | 12.784 | 12.784 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030061 | 0.030061 | 0.030061 | 0.0 | 0.23 Output | 5.3521e-05 | 5.3521e-05 | 5.3521e-05 | 0.0 | 0.00 Modify | 0.064012 | 0.064012 | 0.064012 | 0.0 | 0.50 Other | | 0.008406 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 972942 ave 972942 max 972942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972942 Ave neighs/atom = 486.471 Neighbor list builds = 0 Dangerous builds = 0 24007.1234716451 LAMMPS calculation completed