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 = 4.3229744 4.3229744 4.3229744 Created orthogonal box = (0 0 0) to (43.229744 43.229744 43.229744) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (43.229744 43.229744 43.229744) create_atoms CPU = 0.000 seconds Initial system volume: 80788.2121103464 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_636041334617_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 = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2147.6113 -2147.6113 -2218.1908 -2218.1908 273.15 273.15 80788.212 80788.212 933.14846 933.14846 1000 -2075.1314 -2075.1314 -2145.5817 -2145.5817 272.65004 272.65004 83606.513 83606.513 137.49319 137.49319 Loop time of 29.3193 on 1 procs for 1000 steps with 2000 atoms Performance: 2.947 ns/day, 8.144 hours/ns, 34.107 timesteps/s, 68.214 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 | 28.74 | 28.74 | 28.74 | 0.0 | 98.03 Neigh | 0.45408 | 0.45408 | 0.45408 | 0.0 | 1.55 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 0.16 Output | 9.092e-05 | 9.092e-05 | 9.092e-05 | 0.0 | 0.00 Modify | 0.064873 | 0.064873 | 0.064873 | 0.0 | 0.22 Other | | 0.01295 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 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: 1.6885e+06 ave 1.6885e+06 max 1.6885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1688498 Ave neighs/atom = 844.249 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 274.788933964613, Press = 12.5600439880976 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 = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2075.1314 -2075.1314 -2145.5817 -2145.5817 272.65004 272.65004 83606.513 83606.513 137.49319 137.49319 2000 -2072.9036 -2072.9036 -2142.3354 -2142.3354 268.70814 268.70814 83961.211 83961.211 -44.691762 -44.691762 Loop time of 28.7343 on 1 procs for 1000 steps with 2000 atoms Performance: 3.007 ns/day, 7.982 hours/ns, 34.802 timesteps/s, 69.603 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 | 28.156 | 28.156 | 28.156 | 0.0 | 97.99 Neigh | 0.45917 | 0.45917 | 0.45917 | 0.0 | 1.60 Comm | 0.044448 | 0.044448 | 0.044448 | 0.0 | 0.15 Output | 0.00017978 | 0.00017978 | 0.00017978 | 0.0 | 0.00 Modify | 0.063914 | 0.063914 | 0.063914 | 0.0 | 0.22 Other | | 0.0108 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12735 ave 12735 max 12735 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: 1.67747e+06 ave 1.67747e+06 max 1.67747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677466 Ave neighs/atom = 838.733 Neighbor list builds = 13 Dangerous builds = 0 83898.331025623 LAMMPS calculation completed d