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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.000 seconds Initial system volume: 23483.5175609808 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_058735400462_002#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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, 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 -8493.9171 -8493.9171 -8580 -8580 333.15 333.15 23483.518 23483.518 3915.3602 3915.3602 1000 -8401.3434 -8401.3434 -8488.8416 -8488.8416 338.62691 338.62691 23768.193 23768.193 -556.4955 -556.4955 Loop time of 15.2598 on 1 procs for 1000 steps with 2000 atoms Performance: 5.662 ns/day, 4.239 hours/ns, 65.532 timesteps/s, 131.063 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 | 15.182 | 15.182 | 15.182 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011161 | 0.011161 | 0.011161 | 0.0 | 0.07 Output | 9.1853e-05 | 9.1853e-05 | 9.1853e-05 | 0.0 | 0.00 Modify | 0.060998 | 0.060998 | 0.060998 | 0.0 | 0.40 Other | | 0.005124 | | | 0.03 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 = 334.316470440203, Press = -105.245750623512 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, 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 -8401.3434 -8401.3434 -8488.8416 -8488.8416 338.62691 338.62691 23768.193 23768.193 -556.4955 -556.4955 2000 -8406.4868 -8406.4868 -8493.8391 -8493.8391 338.0624 338.0624 23778.23 23778.23 -2177.1385 -2177.1385 Loop time of 17.705 on 1 procs for 1000 steps with 2000 atoms Performance: 4.880 ns/day, 4.918 hours/ns, 56.481 timesteps/s, 112.962 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.627 | 17.627 | 17.627 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 0.06 Output | 4.7269e-05 | 4.7269e-05 | 4.7269e-05 | 0.0 | 0.00 Modify | 0.061567 | 0.061567 | 0.061567 | 0.0 | 0.35 Other | | 0.004901 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 117020 ave 117020 max 117020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117020 Ave neighs/atom = 58.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27614445536, Press = -7.7842476294301 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, 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 -8406.4868 -8406.4868 -8493.8391 -8493.8391 338.0624 338.0624 23778.23 23778.23 -2177.1385 -2177.1385 3000 -8413.93 -8413.93 -8498.2531 -8498.2531 326.33919 326.33919 23712.211 23712.211 1740.1378 1740.1378 Loop time of 17.7734 on 1 procs for 1000 steps with 2000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.264 timesteps/s, 112.528 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.696 | 17.696 | 17.696 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 0.06 Output | 4.6097e-05 | 4.6097e-05 | 4.6097e-05 | 0.0 | 0.00 Modify | 0.061589 | 0.061589 | 0.061589 | 0.0 | 0.35 Other | | 0.00487 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 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: 116970 ave 116970 max 116970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116970 Ave neighs/atom = 58.485 Neighbor list builds = 0 Dangerous builds = 0 23758.7494174265 LAMMPS calculation completed d