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 = 3.1701217 3.1701217 3.1701217 Created orthogonal box = (0 0 0) to (31.701217 31.701217 31.701217) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.701217 31.701217 31.701217) create_atoms CPU = 0.001 seconds Initial system volume: 31858.680633562 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_692442138123_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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21632.857 -21632.857 -21703.437 -21703.437 273.15 273.15 31858.681 31858.681 2366.3248 2366.3248 1000 -21566.734 -21566.734 -21637.925 -21637.925 275.51964 275.51964 32045.018 32045.018 -2674.6312 -2674.6312 Loop time of 250.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.345 ns/day, 69.624 hours/ns, 3.990 timesteps/s, 7.979 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 | 250.56 | 250.56 | 250.56 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015713 | 0.015713 | 0.015713 | 0.0 | 0.01 Output | 7.6543e-05 | 7.6543e-05 | 7.6543e-05 | 0.0 | 0.00 Modify | 0.064335 | 0.064335 | 0.064335 | 0.0 | 0.03 Other | | 0.006569 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186101124804, Press = -69.7649118700502 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21566.734 -21566.734 -21637.925 -21637.925 275.51964 275.51964 32045.018 32045.018 -2674.6312 -2674.6312 2000 -21564.084 -21564.084 -21632.924 -21632.924 266.41598 266.41598 31987.235 31987.235 2703.552 2703.552 Loop time of 240.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.919 hours/ns, 4.151 timesteps/s, 8.302 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 | 240.82 | 240.82 | 240.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 0.01 Output | 6.4822e-05 | 6.4822e-05 | 6.4822e-05 | 0.0 | 0.00 Modify | 0.066408 | 0.066408 | 0.066408 | 0.0 | 0.03 Other | | 0.006271 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 220014 ave 220014 max 220014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220014 Ave neighs/atom = 110.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282884779089, Press = 6.4299634525168 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -21564.084 -21564.084 -21632.924 -21632.924 266.41598 266.41598 31987.235 31987.235 2703.552 2703.552 3000 -21562.895 -21562.895 -21633.843 -21633.843 274.57725 274.57725 32037.324 32037.324 -1908.6539 -1908.6539 Loop time of 228.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.385 hours/ns, 4.382 timesteps/s, 8.765 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 | 228.11 | 228.11 | 228.11 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 0.01 Output | 0.00011047 | 0.00011047 | 0.00011047 | 0.0 | 0.00 Modify | 0.060215 | 0.060215 | 0.060215 | 0.0 | 0.03 Other | | 0.005265 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 219952 ave 219952 max 219952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219952 Ave neighs/atom = 109.976 Neighbor list builds = 0 Dangerous builds = 0 32020.022891503 LAMMPS calculation completed