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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.001 seconds Initial system volume: 60115.2017852415 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_343168101490_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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.202 60115.202 3059.7668 3059.7668 1000 -22748.193 -22748.193 -22920.411 -22920.411 333.16766 333.16766 60625.232 60625.232 2113.6077 2113.6077 Loop time of 38.4546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.682 hours/ns, 26.005 timesteps/s, 104.019 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 | 38.267 | 38.267 | 38.267 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 0.07 Output | 0.00015435 | 0.00015435 | 0.00015435 | 0.0 | 0.00 Modify | 0.14324 | 0.14324 | 0.14324 | 0.0 | 0.37 Other | | 0.01759 | | | 0.05 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.187523474302, Press = 109.625257464122 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22748.193 -22748.193 -22920.411 -22920.411 333.16766 333.16766 60625.232 60625.232 2113.6077 2113.6077 2000 -22744.777 -22744.777 -22918.308 -22918.308 335.70757 335.70757 60634.914 60634.914 2062.2492 2062.2492 Loop time of 39.5562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.988 hours/ns, 25.280 timesteps/s, 101.122 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 | 39.372 | 39.372 | 39.372 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025607 | 0.025607 | 0.025607 | 0.0 | 0.06 Output | 8.1614e-05 | 8.1614e-05 | 8.1614e-05 | 0.0 | 0.00 Modify | 0.1428 | 0.1428 | 0.1428 | 0.0 | 0.36 Other | | 0.01527 | | | 0.04 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: 309718 ave 309718 max 309718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309718 Ave neighs/atom = 77.4295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321151439985, Press = 9.81962840402789 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22744.777 -22744.777 -22918.308 -22918.308 335.70757 335.70757 60634.914 60634.914 2062.2492 2062.2492 3000 -22724.463 -22724.463 -22898.57 -22898.57 336.82074 336.82074 60657.667 60657.667 3402.6303 3402.6303 Loop time of 37.9102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.378 timesteps/s, 105.512 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 | 37.743 | 37.743 | 37.743 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.06 Output | 6.0914e-05 | 6.0914e-05 | 6.0914e-05 | 0.0 | 0.00 Modify | 0.13192 | 0.13192 | 0.13192 | 0.0 | 0.35 Other | | 0.01214 | | | 0.03 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: 309824 ave 309824 max 309824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309824 Ave neighs/atom = 77.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146338558425, Press = 6.72256143654421 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22724.463 -22724.463 -22898.57 -22898.57 336.82074 336.82074 60657.667 60657.667 3402.6303 3402.6303 4000 -22730.625 -22730.625 -22904.749 -22904.749 336.85643 336.85643 60684.345 60684.345 1557.9158 1557.9158 Loop time of 37.1538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.321 hours/ns, 26.915 timesteps/s, 107.660 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 | 36.991 | 36.991 | 36.991 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.06 Output | 6.5833e-05 | 6.5833e-05 | 6.5833e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.35 Other | | 0.01148 | | | 0.03 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: 308530 ave 308530 max 308530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308530 Ave neighs/atom = 77.1325 Neighbor list builds = 0 Dangerous builds = 0 60704.6371117018 LAMMPS calculation completed