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 = 3.1599882 3.1599882 3.1599882 Created orthogonal box = (0 0 0) to (31.599882 31.599882 31.599882) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.599882 31.599882 31.599882) create_atoms CPU = 0.000 seconds Initial system volume: 31554.1427988195 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_698578166685_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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -44746.538 -44746.538 -44811.95 -44811.95 253.15 253.15 31554.143 31554.143 2214.1911 2214.1911 1000 -44685.734 -44685.734 -44750.745 -44750.745 251.60081 251.60081 31735.44 31735.44 -1179.7705 -1179.7705 Loop time of 173.541 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.206 hours/ns, 5.762 timesteps/s, 11.525 katom-step/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.45 | 173.45 | 173.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016942 | 0.016942 | 0.016942 | 0.0 | 0.01 Output | 9.2173e-05 | 9.2173e-05 | 9.2173e-05 | 0.0 | 0.00 Modify | 0.064906 | 0.064906 | 0.064906 | 0.0 | 0.04 Other | | 0.007228 | | | 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.037466326108, Press = -83.354525401359 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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44685.734 -44685.734 -44750.745 -44750.745 251.60081 251.60081 31735.44 31735.44 -1179.7705 -1179.7705 2000 -44676.948 -44676.948 -44743.637 -44743.637 258.09491 258.09491 31754.137 31754.137 -1161.6174 -1161.6174 Loop time of 164.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.781 hours/ns, 6.068 timesteps/s, 12.135 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.72 | 164.72 | 164.72 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 0.01 Output | 5.7668e-05 | 5.7668e-05 | 5.7668e-05 | 0.0 | 0.00 Modify | 0.067847 | 0.067847 | 0.067847 | 0.0 | 0.04 Other | | 0.007021 | | | 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.443863494444, Press = -8.11613808234453 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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -44676.948 -44676.948 -44743.637 -44743.637 258.09491 258.09491 31754.137 31754.137 -1161.6174 -1161.6174 3000 -44682.708 -44682.708 -44746.286 -44746.286 246.05105 246.05105 31708.912 31708.912 1901.767 1901.767 Loop time of 164.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.737 hours/ns, 6.073 timesteps/s, 12.147 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.56 | 164.56 | 164.56 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016153 | 0.016153 | 0.016153 | 0.0 | 0.01 Output | 6.5293e-05 | 6.5293e-05 | 6.5293e-05 | 0.0 | 0.00 Modify | 0.065328 | 0.065328 | 0.065328 | 0.0 | 0.04 Other | | 0.00633 | | | 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 31734.0768190985 LAMMPS calculation completed ed 635 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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 10 10 10 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -44671.046 -44671.046 -44740.385 -44740.385 268.34697 268.34697 31724.855 31724.855 1988.183 1988.183 4000 -44670.613 -44670.613 -44740.322 -44740.322 269.78038 269.78038 31770.78 31770.78 -1791.4497 -1791.4497 Loop time of 164.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.734 hours/ns, 6.074 timesteps/s, 12.148 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.55 | 164.55 | 164.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.01 Output | 6.0153e-05 | 6.0153e-05 | 6.0153e-05 | 0.0 | 0.00 Modify | 0.065764 | 0.065764 | 0.065764 | 0.0 | 0.04 Other | | 0.005958 | | | 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 31748.2569501661 LAMMPS calculation completed