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 = 3.6390851 3.6390851 3.6390851 Created orthogonal box = (0 0 0) to (36.390851 36.390851 36.390851) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.390851 36.390851 36.390851) create_atoms CPU = 0.001 seconds Initial system volume: 48192.1869268995 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_600021860456_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12991.271 -12991.271 -13132.465 -13132.465 273.15 273.15 48192.187 48192.187 3129.3992 3129.3992 1000 -12838.115 -12838.115 -12979.646 -12979.646 273.80244 273.80244 48761.87 48761.87 -2253.0389 -2253.0389 Loop time of 29.3817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.162 hours/ns, 34.035 timesteps/s, 136.139 katom-step/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.966 | 28.966 | 28.966 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1195 | 0.1195 | 0.1195 | 0.0 | 0.41 Output | 0.00035156 | 0.00035156 | 0.00035156 | 0.0 | 0.00 Modify | 0.21222 | 0.21222 | 0.21222 | 0.0 | 0.72 Other | | 0.08351 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219405438833, Press = -28.9733176480755 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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) = 8.293 | 8.293 | 8.293 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12838.115 -12838.115 -12979.646 -12979.646 273.80244 273.80244 48761.87 48761.87 -2253.0389 -2253.0389 2000 -12847.229 -12847.229 -12989.366 -12989.366 274.97452 274.97452 48595.173 48595.173 1355.2151 1355.2151 Loop time of 31.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.787 timesteps/s, 127.147 katom-step/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.933 | 30.933 | 30.933 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.48 Output | 0.00012115 | 0.00012115 | 0.00012115 | 0.0 | 0.00 Modify | 0.27023 | 0.27023 | 0.27023 | 0.0 | 0.86 Other | | 0.106 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27653e+06 ave 1.27653e+06 max 1.27653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276526 Ave neighs/atom = 319.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.608086745502, Press = 7.54846751688204 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12847.229 -12847.229 -12989.366 -12989.366 274.97452 274.97452 48595.173 48595.173 1355.2151 1355.2151 3000 -12854.507 -12854.507 -12993.356 -12993.356 268.61257 268.61257 48677.284 48677.284 -1415.6383 -1415.6383 Loop time of 27.1487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.182 ns/day, 7.541 hours/ns, 36.834 timesteps/s, 147.337 katom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.788 | 26.788 | 26.788 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094085 | 0.094085 | 0.094085 | 0.0 | 0.35 Output | 0.00014137 | 0.00014137 | 0.00014137 | 0.0 | 0.00 Modify | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.73 Other | | 0.0684 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27838e+06 ave 1.27838e+06 max 1.27838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278376 Ave neighs/atom = 319.594 Neighbor list builds = 0 Dangerous builds = 0 48645.9214975612 LAMMPS calculation completed