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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.665 28.665 28.665) create_atoms CPU = 0.000 seconds Initial system volume: 23553.5218406244 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.2528 -8484.2528 -8560.0001 -8560.0001 293.15 293.15 23553.522 23553.522 3435.0185 3435.0185 1000 -8409.5156 -8409.5156 -8485.5608 -8485.5608 294.30278 294.30278 23840.117 23840.117 -1040.3631 -1040.3631 Loop time of 5.17953 on 1 procs for 1000 steps with 2000 atoms Performance: 16.681 ns/day, 1.439 hours/ns, 193.068 timesteps/s, 386.135 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0856 | 5.0856 | 5.0856 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 0.39 Output | 7.2206e-05 | 7.2206e-05 | 7.2206e-05 | 0.0 | 0.00 Modify | 0.066658 | 0.066658 | 0.066658 | 0.0 | 1.29 Other | | 0.006813 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990443014275, Press = -140.859182206743 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8409.5156 -8409.5156 -8485.5608 -8485.5608 294.30278 294.30278 23840.117 23840.117 -1040.3631 -1040.3631 2000 -8411.7059 -8411.7059 -8486.8627 -8486.8627 290.8646 290.8646 23836.106 23836.106 -905.44153 -905.44153 Loop time of 5.64005 on 1 procs for 1000 steps with 2000 atoms Performance: 15.319 ns/day, 1.567 hours/ns, 177.303 timesteps/s, 354.607 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 | 5.5432 | 5.5432 | 5.5432 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020239 | 0.020239 | 0.020239 | 0.0 | 0.36 Output | 4.9944e-05 | 4.9944e-05 | 4.9944e-05 | 0.0 | 0.00 Modify | 0.069668 | 0.069668 | 0.069668 | 0.0 | 1.24 Other | | 0.006939 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 333940 ave 333940 max 333940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333940 Ave neighs/atom = 166.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428019533147, Press = -9.05318435973918 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8411.7059 -8411.7059 -8486.8627 -8486.8627 290.8646 290.8646 23836.106 23836.106 -905.44153 -905.44153 3000 -8405.7104 -8405.7104 -8482.2371 -8482.2371 296.16606 296.16606 23830.744 23830.744 116.65639 116.65639 Loop time of 5.64706 on 1 procs for 1000 steps with 2000 atoms Performance: 15.300 ns/day, 1.569 hours/ns, 177.083 timesteps/s, 354.166 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 | 5.5538 | 5.5538 | 5.5538 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 0.35 Output | 6.0243e-05 | 6.0243e-05 | 6.0243e-05 | 0.0 | 0.00 Modify | 0.06675 | 0.06675 | 0.06675 | 0.0 | 1.18 Other | | 0.00661 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 334232 ave 334232 max 334232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334232 Ave neighs/atom = 167.116 Neighbor list builds = 0 Dangerous builds = 0 23826.8592634639 LAMMPS calculation completed