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 = 3.0299595 3.0299595 3.0299595 Created orthogonal box = (0 0 0) to (30.299595 30.299595 30.299595) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.299595 30.299595 30.299595) create_atoms CPU = 0.001 seconds Initial system volume: 27817.0125570601 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_944449444863_001#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 = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10544.253 -10544.253 -10620 -10620 293.15 293.15 27817.013 27817.013 2908.561 2908.561 1000 -10471.227 -10471.227 -10546.129 -10546.129 289.87846 289.87846 28324.028 28324.028 -1304.6453 -1304.6453 Loop time of 2.6559 on 1 procs for 1000 steps with 2000 atoms Performance: 32.531 ns/day, 0.738 hours/ns, 376.521 timesteps/s, 753.042 katom-step/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5754 | 2.5754 | 2.5754 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.56 Output | 8.4389e-05 | 8.4389e-05 | 8.4389e-05 | 0.0 | 0.00 Modify | 0.06007 | 0.06007 | 0.06007 | 0.0 | 2.26 Other | | 0.005642 | | | 0.21 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.093306336242, Press = -29.9936258748245 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 = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10471.227 -10471.227 -10546.129 -10546.129 289.87846 289.87846 28324.028 28324.028 -1304.6453 -1304.6453 2000 -10466.808 -10466.808 -10542.267 -10542.267 292.03314 292.03314 28327.429 28327.429 -977.25775 -977.25775 Loop time of 4.31642 on 1 procs for 1000 steps with 2000 atoms Performance: 20.017 ns/day, 1.199 hours/ns, 231.674 timesteps/s, 463.347 katom-step/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1891 | 4.1891 | 4.1891 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 0.57 Output | 9.9347e-05 | 9.9347e-05 | 9.9347e-05 | 0.0 | 0.00 Modify | 0.097245 | 0.097245 | 0.097245 | 0.0 | 2.25 Other | | 0.005582 | | | 0.13 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: 137674 ave 137674 max 137674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137674 Ave neighs/atom = 68.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.905687639824, Press = -7.96250328626097 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 = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10466.808 -10466.808 -10542.267 -10542.267 292.03314 292.03314 28327.429 28327.429 -977.25775 -977.25775 3000 -10459.385 -10459.385 -10536.523 -10536.523 298.53512 298.53512 28331.984 28331.984 237.81279 237.81279 Loop time of 4.0889 on 1 procs for 1000 steps with 2000 atoms Performance: 21.130 ns/day, 1.136 hours/ns, 244.564 timesteps/s, 489.129 katom-step/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9023 | 3.9023 | 3.9023 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.55 Output | 3.6689e-05 | 3.6689e-05 | 3.6689e-05 | 0.0 | 0.00 Modify | 0.15889 | 0.15889 | 0.15889 | 0.0 | 3.89 Other | | 0.005203 | | | 0.13 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: 138142 ave 138142 max 138142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138142 Ave neighs/atom = 69.071 Neighbor list builds = 0 Dangerous builds = 0 28309.4662319084 LAMMPS calculation completed d