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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds Initial system volume: 43665.9611745232 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_744610363128_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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.5372 3959.5372 1000 -17474.998 -17474.998 -17634.706 -17634.706 308.9657 308.9657 44201.256 44201.256 -1919.4129 -1919.4129 Loop time of 59.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.442 ns/day, 16.638 hours/ns, 16.695 timesteps/s, 66.781 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 | 59.724 | 59.724 | 59.724 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024816 | 0.024816 | 0.024816 | 0.0 | 0.04 Output | 8.3266e-05 | 8.3266e-05 | 8.3266e-05 | 0.0 | 0.00 Modify | 0.13236 | 0.13236 | 0.13236 | 0.0 | 0.22 Other | | 0.01565 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.49332735884, Press = -23.2715634677659 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 ghost atom cutoff = 7 binsize = 3.5, 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17474.998 -17474.998 -17634.706 -17634.706 308.9657 308.9657 44201.256 44201.256 -1919.4129 -1919.4129 2000 -17476.249 -17476.249 -17636.29 -17636.29 309.60955 309.60955 44138.048 44138.048 661.65013 661.65013 Loop time of 75.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.925 hours/ns, 13.275 timesteps/s, 53.101 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 | 75.154 | 75.154 | 75.154 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 0.03 Output | 7.5572e-05 | 7.5572e-05 | 7.5572e-05 | 0.0 | 0.00 Modify | 0.13478 | 0.13478 | 0.13478 | 0.0 | 0.18 Other | | 0.01527 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6193 ave 6193 max 6193 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: 541278 ave 541278 max 541278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541278 Ave neighs/atom = 135.3195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952093108361, Press = 7.55192603911819 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 ghost atom cutoff = 7 binsize = 3.5, 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17476.249 -17476.249 -17636.29 -17636.29 309.60955 309.60955 44138.048 44138.048 661.65013 661.65013 3000 -17473.823 -17473.823 -17634.418 -17634.418 310.68188 310.68188 44174.07 44174.07 -583.03724 -583.03724 Loop time of 74.8202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.783 hours/ns, 13.365 timesteps/s, 53.462 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 | 74.662 | 74.662 | 74.662 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 0.03 Output | 6.0303e-05 | 6.0303e-05 | 6.0303e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6208 ave 6208 max 6208 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: 541250 ave 541250 max 541250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541250 Ave neighs/atom = 135.3125 Neighbor list builds = 0 Dangerous builds = 0 44155.220821132 LAMMPS calculation completed