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 = 3.1648495 3.1648495 3.1648495 Created orthogonal box = (0 0 0) to (31.648495 31.648495 31.648495) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.648495 31.648495 31.648495) create_atoms CPU = 0.001 seconds Initial system volume: 31699.9933647757 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_870117231765_000#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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17444.241 -17444.241 -17519.988 -17519.988 293.15 293.15 31699.993 31699.993 2552.2678 2552.2678 1000 -17361.6 -17361.6 -17437.642 -17437.642 294.28818 294.28818 31824.602 31824.602 -505.95685 -505.95685 Loop time of 9.17529 on 1 procs for 1000 steps with 2000 atoms Performance: 9.417 ns/day, 2.549 hours/ns, 108.988 timesteps/s, 217.977 katom-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 | 9.0793 | 9.0793 | 9.0793 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024579 | 0.024579 | 0.024579 | 0.0 | 0.27 Output | 7.3818e-05 | 7.3818e-05 | 7.3818e-05 | 0.0 | 0.00 Modify | 0.062677 | 0.062677 | 0.062677 | 0.0 | 0.68 Other | | 0.008685 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.569875241525, Press = -84.6587629544511 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17361.6 -17361.6 -17437.642 -17437.642 294.28818 294.28818 31824.602 31824.602 -505.95685 -505.95685 2000 -17363.872 -17363.872 -17439.363 -17439.363 292.15556 292.15556 31845.01 31845.01 -3032.6596 -3032.6596 Loop time of 10.6034 on 1 procs for 1000 steps with 2000 atoms Performance: 8.148 ns/day, 2.945 hours/ns, 94.310 timesteps/s, 188.619 katom-step/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026987 | 0.026987 | 0.026987 | 0.0 | 0.25 Output | 6.2026e-05 | 6.2026e-05 | 6.2026e-05 | 0.0 | 0.00 Modify | 0.071119 | 0.071119 | 0.071119 | 0.0 | 0.67 Other | | 0.009309 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516104 ave 516104 max 516104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516104 Ave neighs/atom = 258.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.080549156883, Press = -12.4642520149349 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17363.872 -17363.872 -17439.363 -17439.363 292.15556 292.15556 31845.01 31845.01 -3032.6596 -3032.6596 3000 -17371.441 -17371.441 -17447.194 -17447.194 293.17119 293.17119 31782.332 31782.332 2259.4334 2259.4334 Loop time of 9.7163 on 1 procs for 1000 steps with 2000 atoms Performance: 8.892 ns/day, 2.699 hours/ns, 102.920 timesteps/s, 205.840 katom-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 | 9.6139 | 9.6139 | 9.6139 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025397 | 0.025397 | 0.025397 | 0.0 | 0.26 Output | 5.9662e-05 | 5.9662e-05 | 5.9662e-05 | 0.0 | 0.00 Modify | 0.067331 | 0.067331 | 0.067331 | 0.0 | 0.69 Other | | 0.009595 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516084 ave 516084 max 516084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516084 Ave neighs/atom = 258.042 Neighbor list builds = 0 Dangerous builds = 0 31809.8297665497 LAMMPS calculation completed