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 = 2.8553247 2.8553247 2.8553247 Created orthogonal box = (0 0 0) to (28.553247 28.553247 28.553247) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553247 28.553247 28.553247) create_atoms CPU = 0.000 seconds Initial system volume: 23279.1161097207 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_769582363439_006#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.1229 -8169.1229 -8244.8702 -8244.8702 293.15 293.15 23279.116 23279.116 3475.4525 3475.4525 1000 -8095.661 -8095.661 -8169.1921 -8169.1921 284.57275 284.57275 23370.631 23370.631 -1355.1298 -1355.1298 Loop time of 5.07926 on 1 procs for 1000 steps with 2000 atoms Performance: 17.010 ns/day, 1.411 hours/ns, 196.879 timesteps/s, 393.758 katom-step/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9661 | 4.9661 | 4.9661 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.42 Output | 0.00011148 | 0.00011148 | 0.00011148 | 0.0 | 0.00 Modify | 0.081827 | 0.081827 | 0.081827 | 0.0 | 1.61 Other | | 0.009996 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.614089749806, Press = 5.17876067778484 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8095.661 -8095.661 -8169.1921 -8169.1921 284.57275 284.57275 23370.631 23370.631 -1355.1298 -1355.1298 2000 -8088.2331 -8088.2331 -8164.176 -8164.176 293.90696 293.90696 23359.615 23359.615 438.07259 438.07259 Loop time of 6.23286 on 1 procs for 1000 steps with 2000 atoms Performance: 13.862 ns/day, 1.731 hours/ns, 160.440 timesteps/s, 320.880 katom-step/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1039 | 6.1039 | 6.1039 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 0.36 Output | 5.3821e-05 | 5.3821e-05 | 5.3821e-05 | 0.0 | 0.00 Modify | 0.095145 | 0.095145 | 0.095145 | 0.0 | 1.53 Other | | 0.01105 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 278242 ave 278242 max 278242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278242 Ave neighs/atom = 139.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804752914883, Press = 12.543696497338 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.2331 -8088.2331 -8164.176 -8164.176 293.90696 293.90696 23359.615 23359.615 438.07259 438.07259 3000 -8086.528 -8086.528 -8161.0395 -8161.0395 288.3672 288.3672 23324.119 23324.119 2201.672 2201.672 Loop time of 4.80045 on 1 procs for 1000 steps with 2000 atoms Performance: 17.998 ns/day, 1.333 hours/ns, 208.314 timesteps/s, 416.627 katom-step/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7 | 4.7 | 4.7 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.45 Output | 5.9622e-05 | 5.9622e-05 | 5.9622e-05 | 0.0 | 0.00 Modify | 0.069029 | 0.069029 | 0.069029 | 0.0 | 1.44 Other | | 0.00961 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 278056 ave 278056 max 278056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278056 Ave neighs/atom = 139.028 Neighbor list builds = 0 Dangerous builds = 0 23361.9912497637 LAMMPS calculation completed d