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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds Initial system volume: 27848.1295338222 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_771146361182_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.13 27848.13 2508.8592 2508.8592 1000 -10463.45 -10463.45 -10530.625 -10530.625 259.97368 259.97368 27977.227 27977.227 1837.0622 1837.0622 Loop time of 35.6219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.425 ns/day, 9.895 hours/ns, 28.073 timesteps/s, 56.145 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.521 | 35.521 | 35.521 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.05 Output | 0.00012285 | 0.00012285 | 0.00012285 | 0.0 | 0.00 Modify | 0.072251 | 0.072251 | 0.072251 | 0.0 | 0.20 Other | | 0.01016 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.17545493425, Press = -33.216734235878 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10463.45 -10463.45 -10530.625 -10530.625 259.97368 259.97368 27977.227 27977.227 1837.0622 1837.0622 2000 -10458.615 -10458.615 -10525.752 -10525.752 259.82574 259.82574 28018.298 28018.298 412.23805 412.23805 Loop time of 35.8202 on 1 procs for 1000 steps with 2000 atoms Performance: 2.412 ns/day, 9.950 hours/ns, 27.917 timesteps/s, 55.834 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.715 | 35.715 | 35.715 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 0.05 Output | 7.2356e-05 | 7.2356e-05 | 7.2356e-05 | 0.0 | 0.00 Modify | 0.076784 | 0.076784 | 0.076784 | 0.0 | 0.21 Other | | 0.01017 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 198942 ave 198942 max 198942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198942 Ave neighs/atom = 99.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987808314899, Press = -6.2614989201289 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10458.615 -10458.615 -10525.752 -10525.752 259.82574 259.82574 28018.298 28018.298 412.23805 412.23805 3000 -10460.535 -10460.535 -10527.284 -10527.284 258.32618 258.32618 28014.684 28014.684 120.41671 120.41671 Loop time of 35.5153 on 1 procs for 1000 steps with 2000 atoms Performance: 2.433 ns/day, 9.865 hours/ns, 28.157 timesteps/s, 56.314 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.427 | 35.427 | 35.427 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 0.04 Output | 5.4723e-05 | 5.4723e-05 | 5.4723e-05 | 0.0 | 0.00 Modify | 0.066478 | 0.066478 | 0.066478 | 0.0 | 0.19 Other | | 0.006884 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 198282 ave 198282 max 198282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198282 Ave neighs/atom = 99.141 Neighbor list builds = 0 Dangerous builds = 0 28008.792887749 LAMMPS calculation completed