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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.001 seconds Initial system volume: 43665.9622831874 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_500937681860_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.962 43665.962 3200.8906 3200.8906 1000 -17530.607 -17530.607 -17664.332 -17664.332 258.69922 258.69922 44073.351 44073.351 246.57063 246.57063 Loop time of 64.7127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.976 hours/ns, 15.453 timesteps/s, 61.812 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 | 64.533 | 64.533 | 64.533 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026376 | 0.026376 | 0.026376 | 0.0 | 0.04 Output | 0.00030055 | 0.00030055 | 0.00030055 | 0.0 | 0.00 Modify | 0.13682 | 0.13682 | 0.13682 | 0.0 | 0.21 Other | | 0.01612 | | | 0.02 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.607419884499, Press = -40.5923208348003 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.607 -17530.607 -17664.332 -17664.332 258.69922 258.69922 44073.351 44073.351 246.57063 246.57063 2000 -17539.268 -17539.268 -17669.863 -17669.863 252.64393 252.64393 44100.82 44100.82 -1465.0867 -1465.0867 Loop time of 81.4428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.623 hours/ns, 12.279 timesteps/s, 49.114 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 | 81.29 | 81.29 | 81.29 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.03 Output | 0.00012695 | 0.00012695 | 0.00012695 | 0.0 | 0.00 Modify | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.15 Other | | 0.01112 | | | 0.01 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: 358354 ave 358354 max 358354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358354 Ave neighs/atom = 89.5885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946925200815, Press = -6.42685563482527 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17539.268 -17539.268 -17669.863 -17669.863 252.64393 252.64393 44100.82 44100.82 -1465.0867 -1465.0867 3000 -17532.582 -17532.582 -17665.232 -17665.232 256.62106 256.62106 44117.326 44117.326 -1629.7053 -1629.7053 Loop time of 75.586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.996 hours/ns, 13.230 timesteps/s, 52.920 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 | 75.448 | 75.448 | 75.448 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019188 | 0.019188 | 0.019188 | 0.0 | 0.03 Output | 0.00017769 | 0.00017769 | 0.00017769 | 0.0 | 0.00 Modify | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.14 Other | | 0.009763 | | | 0.01 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: 356822 ave 356822 max 356822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356822 Ave neighs/atom = 89.2055 Neighbor list builds = 0 Dangerous builds = 0 44069.4249944815 LAMMPS calculation completed