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 = 2.8669658 2.8669658 2.8669658 Created orthogonal box = (0 0 0) to (28.669658 28.669658 28.669658) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.669658 28.669658 28.669658) create_atoms CPU = 0.000 seconds Initial system volume: 23565.0046784438 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -7922.9895 -7922.9895 -8009.0725 -8009.0725 333.15 333.15 23565.005 23565.005 3901.8396 3901.8396 1000 -7970.7294 -7970.7294 -8056.2107 -8056.2107 330.82145 330.82145 21739.677 21739.677 -936.86605 -936.86605 Loop time of 5.99594 on 1 procs for 1000 steps with 2000 atoms Performance: 14.410 ns/day, 1.666 hours/ns, 166.780 timesteps/s, 333.559 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 | 5.868 | 5.868 | 5.868 | 0.0 | 97.87 Neigh | 0.035317 | 0.035317 | 0.035317 | 0.0 | 0.59 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 0.34 Output | 7.8878e-05 | 7.8878e-05 | 7.8878e-05 | 0.0 | 0.00 Modify | 0.065513 | 0.065513 | 0.065513 | 0.0 | 1.09 Other | | 0.006797 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 330394 ave 330394 max 330394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330394 Ave neighs/atom = 165.197 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.84137633517, Press = -58.0223931234181 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -7970.7294 -7970.7294 -8056.2107 -8056.2107 330.82145 330.82145 21739.677 21739.677 -936.86605 -936.86605 2000 -8007.1905 -8007.1905 -8091.9044 -8091.9044 327.85144 327.85144 21685.844 21685.844 -2796.8893 -2796.8893 Loop time of 6.23609 on 1 procs for 1000 steps with 2000 atoms Performance: 13.855 ns/day, 1.732 hours/ns, 160.357 timesteps/s, 320.714 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 | 6.1237 | 6.1237 | 6.1237 | 0.0 | 98.20 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 0.29 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 0.32 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.067511 | 0.067511 | 0.067511 | 0.0 | 1.08 Other | | 0.006731 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 331970 ave 331970 max 331970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331970 Ave neighs/atom = 165.985 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 332.540282683038, Press = -6.93056718894067 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -8007.1905 -8007.1905 -8091.9044 -8091.9044 327.85144 327.85144 21685.844 21685.844 -2796.8893 -2796.8893 3000 -8004.2889 -8004.2889 -8093.2203 -8093.2203 344.17371 344.17371 21611.202 21611.202 4630.4735 4630.4735 Loop time of 6.31486 on 1 procs for 1000 steps with 2000 atoms Performance: 13.682 ns/day, 1.754 hours/ns, 158.357 timesteps/s, 316.713 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 | 6.2088 | 6.2088 | 6.2088 | 0.0 | 98.32 Neigh | 0.0092782 | 0.0092782 | 0.0092782 | 0.0 | 0.15 Comm | 0.020168 | 0.020168 | 0.020168 | 0.0 | 0.32 Output | 5.7869e-05 | 5.7869e-05 | 5.7869e-05 | 0.0 | 0.00 Modify | 0.06969 | 0.06969 | 0.06969 | 0.0 | 1.10 Other | | 0.006822 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 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: 331656 ave 331656 max 331656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331656 Ave neighs/atom = 165.828 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.846898999159, Press = 7.15225359643976 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 : 3000 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 3000 -8004.2889 -8004.2889 -8093.2203 -8093.2203 344.17371 344.17371 21611.202 21611.202 4630.4735 4630.4735 4000 -8006.6162 -8006.6162 -8094.3859 -8094.3859 339.67785 339.67785 21705.026 21705.026 -3634.1742 -3634.1742 Loop time of 6.10606 on 1 procs for 1000 steps with 2000 atoms Performance: 14.150 ns/day, 1.696 hours/ns, 163.772 timesteps/s, 327.543 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0144 | 6.0144 | 6.0144 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019323 | 0.019323 | 0.019323 | 0.0 | 0.32 Output | 4.6207e-05 | 4.6207e-05 | 4.6207e-05 | 0.0 | 0.00 Modify | 0.065886 | 0.065886 | 0.065886 | 0.0 | 1.08 Other | | 0.006409 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 332462 ave 332462 max 332462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332462 Ave neighs/atom = 166.231 Neighbor list builds = 0 Dangerous builds = 0 21667.4917356624 LAMMPS calculation completed