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 = 3.1430736 3.1430736 3.1430736 Created orthogonal box = (0 0 0) to (31.430736 31.430736 31.430736) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.430736 31.430736 31.430736) create_atoms CPU = 0.000 seconds Initial system volume: 31050.1469652883 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_680820064987_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17730.701 -17730.701 -17801.28 -17801.28 273.15 273.15 31050.147 31050.147 2427.8921 2427.8921 1000 -17669.937 -17669.937 -17739.949 -17739.949 270.95245 270.95245 31309.452 31309.452 -3132.7225 -3132.7225 Loop time of 5.89025 on 1 procs for 1000 steps with 2000 atoms Performance: 14.668 ns/day, 1.636 hours/ns, 169.772 timesteps/s, 339.544 katom-step/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6826 | 5.6826 | 5.6826 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031151 | 0.031151 | 0.031151 | 0.0 | 0.53 Output | 0.0001338 | 0.0001338 | 0.0001338 | 0.0 | 0.00 Modify | 0.15797 | 0.15797 | 0.15797 | 0.0 | 2.68 Other | | 0.01835 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.756693027707, Press = -262.557166741945 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17669.937 -17669.937 -17739.949 -17739.949 270.95245 270.95245 31309.452 31309.452 -3132.7225 -3132.7225 2000 -17668.473 -17668.473 -17739.186 -17739.186 273.66546 273.66546 31314.178 31314.178 -2196.5364 -2196.5364 Loop time of 5.0101 on 1 procs for 1000 steps with 2000 atoms Performance: 17.245 ns/day, 1.392 hours/ns, 199.597 timesteps/s, 399.194 katom-step/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8513 | 4.8513 | 4.8513 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 0.60 Output | 7.3939e-05 | 7.3939e-05 | 7.3939e-05 | 0.0 | 0.00 Modify | 0.11131 | 0.11131 | 0.11131 | 0.0 | 2.22 Other | | 0.01737 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041508715224, Press = -22.580508904055 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17668.473 -17668.473 -17739.186 -17739.186 273.66546 273.66546 31314.178 31314.178 -2196.5364 -2196.5364 3000 -17672.976 -17672.976 -17742.683 -17742.683 269.77528 269.77528 31300.379 31300.379 -2737.9136 -2737.9136 Loop time of 5.0261 on 1 procs for 1000 steps with 2000 atoms Performance: 17.190 ns/day, 1.396 hours/ns, 198.961 timesteps/s, 397.923 katom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8666 | 4.8666 | 4.8666 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030026 | 0.030026 | 0.030026 | 0.0 | 0.60 Output | 0.00010115 | 0.00010115 | 0.00010115 | 0.0 | 0.00 Modify | 0.11156 | 0.11156 | 0.11156 | 0.0 | 2.22 Other | | 0.01782 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985966860096, Press = -12.6058152586186 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17672.976 -17672.976 -17742.683 -17742.683 269.77528 269.77528 31300.379 31300.379 -2737.9136 -2737.9136 4000 -17667.172 -17667.172 -17738.574 -17738.574 276.33473 276.33473 31311.234 31311.234 -2175.0163 -2175.0163 Loop time of 5.00829 on 1 procs for 1000 steps with 2000 atoms Performance: 17.251 ns/day, 1.391 hours/ns, 199.669 timesteps/s, 399.338 katom-step/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8505 | 4.8505 | 4.8505 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029423 | 0.029423 | 0.029423 | 0.0 | 0.59 Output | 0.00011885 | 0.00011885 | 0.00011885 | 0.0 | 0.00 Modify | 0.11041 | 0.11041 | 0.11041 | 0.0 | 2.20 Other | | 0.01783 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940058345669, Press = -8.22178530627599 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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 : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17667.172 -17667.172 -17738.574 -17738.574 276.33473 276.33473 31311.234 31311.234 -2175.0163 -2175.0163 5000 -17670.862 -17670.862 -17742.034 -17742.034 275.44374 275.44374 31295.816 31295.816 -725.97709 -725.97709 Loop time of 4.95468 on 1 procs for 1000 steps with 2000 atoms Performance: 17.438 ns/day, 1.376 hours/ns, 201.830 timesteps/s, 403.659 katom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7996 | 4.7996 | 4.7996 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029439 | 0.029439 | 0.029439 | 0.0 | 0.59 Output | 6.7206e-05 | 6.7206e-05 | 6.7206e-05 | 0.0 | 0.00 Modify | 0.10825 | 0.10825 | 0.10825 | 0.0 | 2.18 Other | | 0.01732 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913136591423, Press = -5.54301191210562 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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 : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17670.862 -17670.862 -17742.034 -17742.034 275.44374 275.44374 31295.816 31295.816 -725.97709 -725.97709 6000 -17670.979 -17670.979 -17741.14 -17741.14 271.5299 271.5299 31290.163 31290.163 -786.75108 -786.75108 Loop time of 4.33041 on 1 procs for 1000 steps with 2000 atoms Performance: 19.952 ns/day, 1.203 hours/ns, 230.925 timesteps/s, 461.850 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 | 4.2204 | 4.2204 | 4.2204 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 0.45 Output | 5.2178e-05 | 5.2178e-05 | 5.2178e-05 | 0.0 | 0.00 Modify | 0.083055 | 0.083055 | 0.083055 | 0.0 | 1.92 Other | | 0.007438 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 31285.9178320776 LAMMPS calculation completed