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_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 = 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 10.2303 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.749 timesteps/s, 195.497 katom-step/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9782 | 9.9782 | 9.9782 | 0.0 | 97.54 Neigh | 0.078659 | 0.078659 | 0.078659 | 0.0 | 0.77 Comm | 0.028548 | 0.028548 | 0.028548 | 0.0 | 0.28 Output | 9.4959e-05 | 9.4959e-05 | 9.4959e-05 | 0.0 | 0.00 Modify | 0.12862 | 0.12862 | 0.12862 | 0.0 | 1.26 Other | | 0.01619 | | | 0.16 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 8.1314 on 1 procs for 1000 steps with 2000 atoms Performance: 10.625 ns/day, 2.259 hours/ns, 122.980 timesteps/s, 245.960 katom-step/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9827 | 7.9827 | 7.9827 | 0.0 | 98.17 Neigh | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.32 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 0.46 Output | 4.9232e-05 | 4.9232e-05 | 4.9232e-05 | 0.0 | 0.00 Modify | 0.069186 | 0.069186 | 0.069186 | 0.0 | 0.85 Other | | 0.01582 | | | 0.19 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 6.92079 on 1 procs for 1000 steps with 2000 atoms Performance: 12.484 ns/day, 1.922 hours/ns, 144.492 timesteps/s, 288.985 katom-step/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7986 | 6.7986 | 6.7986 | 0.0 | 98.24 Neigh | 0.0083447 | 0.0083447 | 0.0083447 | 0.0 | 0.12 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 0.38 Output | 4.5977e-05 | 4.5977e-05 | 4.5977e-05 | 0.0 | 0.00 Modify | 0.08157 | 0.08157 | 0.08157 | 0.0 | 1.18 Other | | 0.005588 | | | 0.08 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 7.4931 on 1 procs for 1000 steps with 2000 atoms Performance: 11.531 ns/day, 2.081 hours/ns, 133.456 timesteps/s, 266.912 katom-step/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3679 | 7.3679 | 7.3679 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 0.24 Output | 3.9565e-05 | 3.9565e-05 | 3.9565e-05 | 0.0 | 0.00 Modify | 0.093521 | 0.093521 | 0.093521 | 0.0 | 1.25 Other | | 0.01364 | | | 0.18 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