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 = 2.8599998 2.8599998 2.8599998 Created orthogonal box = (0 0 0) to (28.599998 28.599998 28.599998) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.599998 28.599998 28.599998) create_atoms CPU = 0.000 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 23393.6515974947 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_857282754307_003#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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2998.6307 -2998.6307 -3074.378 -3074.378 293.15 293.15 23393.652 23393.652 3458.506 3458.506 1000 -2929.2332 -2929.2332 -3001.7412 -3001.7412 280.61336 280.61336 23543.66 23543.66 1121.0833 1121.0833 Loop time of 1.10115 on 1 procs for 1000 steps with 2000 atoms Performance: 78.463 ns/day, 0.306 hours/ns, 908.139 timesteps/s, 1.816 Matom-step/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 1.00 Output | 8.3557e-05 | 8.3557e-05 | 8.3557e-05 | 0.0 | 0.01 Modify | 0.061132 | 0.061132 | 0.061132 | 0.0 | 5.55 Other | | 0.005131 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.15088991692, Press = 48.6383652829657 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2929.2332 -2929.2332 -3001.7412 -3001.7412 280.61336 280.61336 23543.66 23543.66 1121.0833 1121.0833 2000 -2931.2679 -2931.2679 -3005.1492 -3005.1492 285.9284 285.9284 23529.14 23529.14 1349.5501 1349.5501 Loop time of 1.1969 on 1 procs for 1000 steps with 2000 atoms Performance: 72.187 ns/day, 0.332 hours/ns, 835.493 timesteps/s, 1.671 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1154 | 1.1154 | 1.1154 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 0.93 Output | 3.2581e-05 | 3.2581e-05 | 3.2581e-05 | 0.0 | 0.00 Modify | 0.065058 | 0.065058 | 0.065058 | 0.0 | 5.44 Other | | 0.005268 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701216195774, Press = 5.41131158206935 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2931.2679 -2931.2679 -3005.1492 -3005.1492 285.9284 285.9284 23529.14 23529.14 1349.5501 1349.5501 3000 -2924.2663 -2924.2663 -2998.0542 -2998.0542 285.56684 285.56684 23554.937 23554.937 739.57503 739.57503 Loop time of 1.19845 on 1 procs for 1000 steps with 2000 atoms Performance: 72.093 ns/day, 0.333 hours/ns, 834.411 timesteps/s, 1.669 Matom-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 | 1.1182 | 1.1182 | 1.1182 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011067 | 0.011067 | 0.011067 | 0.0 | 0.92 Output | 4.9253e-05 | 4.9253e-05 | 4.9253e-05 | 0.0 | 0.00 Modify | 0.064033 | 0.064033 | 0.064033 | 0.0 | 5.34 Other | | 0.005132 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 23565.2376420464 LAMMPS calculation completed ted