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 = 2.8688302 2.8688302 2.8688302 Created orthogonal box = (0 0 0) to (28.688302 28.688302 28.688302) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.688302 28.688302 28.688302) create_atoms CPU = 0.000 seconds Initial system volume: 23611.0090385845 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_984358344196_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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, 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) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8185.0942 -8185.0942 -8260.8415 -8260.8415 293.15 293.15 23611.009 23611.009 3426.6706 3426.6706 1000 -8110.5848 -8110.5848 -8185.6633 -8185.6633 290.56164 290.56164 23819.205 23819.205 -1024.9376 -1024.9376 Loop time of 10.642 on 1 procs for 1000 steps with 2000 atoms Performance: 8.119 ns/day, 2.956 hours/ns, 93.967 timesteps/s, 187.934 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 | 10.537 | 10.537 | 10.537 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030746 | 0.030746 | 0.030746 | 0.0 | 0.29 Output | 9.1542e-05 | 9.1542e-05 | 9.1542e-05 | 0.0 | 0.00 Modify | 0.065376 | 0.065376 | 0.065376 | 0.0 | 0.61 Other | | 0.008885 | | | 0.08 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: 772000 ave 772000 max 772000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772000 Ave neighs/atom = 386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.611970864393, Press = -56.2240772835383 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, 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) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8110.5848 -8110.5848 -8185.6633 -8185.6633 290.56164 290.56164 23819.205 23819.205 -1024.9376 -1024.9376 2000 -8108.6736 -8108.6736 -8183.6367 -8183.6367 290.11512 290.11512 23813.803 23813.803 -421.78813 -421.78813 Loop time of 10.8453 on 1 procs for 1000 steps with 2000 atoms Performance: 7.967 ns/day, 3.013 hours/ns, 92.206 timesteps/s, 184.412 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.74 | 10.74 | 10.74 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030069 | 0.030069 | 0.030069 | 0.0 | 0.28 Output | 5.3921e-05 | 5.3921e-05 | 5.3921e-05 | 0.0 | 0.00 Modify | 0.066292 | 0.066292 | 0.066292 | 0.0 | 0.61 Other | | 0.008412 | | | 0.08 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: 753578 ave 753578 max 753578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753578 Ave neighs/atom = 376.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685055842845, Press = -9.77520671847225 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, 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) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8108.6736 -8108.6736 -8183.6367 -8183.6367 290.11512 290.11512 23813.803 23813.803 -421.78813 -421.78813 3000 -8112.0801 -8112.0801 -8186.5848 -8186.5848 288.34093 288.34093 23786.048 23786.048 1093.0108 1093.0108 Loop time of 10.8839 on 1 procs for 1000 steps with 2000 atoms Performance: 7.938 ns/day, 3.023 hours/ns, 91.879 timesteps/s, 183.758 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030392 | 0.030392 | 0.030392 | 0.0 | 0.28 Output | 4.0115e-05 | 4.0115e-05 | 4.0115e-05 | 0.0 | 0.00 Modify | 0.066851 | 0.066851 | 0.066851 | 0.0 | 0.61 Other | | 0.008317 | | | 0.08 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: 753508 ave 753508 max 753508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753508 Ave neighs/atom = 376.754 Neighbor list builds = 0 Dangerous builds = 0 23807.130294415 LAMMPS calculation completed d