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 = 3.14339 3.14339 3.14339 Created orthogonal box = (0 0 0) to (31.4339 31.4339 31.4339) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.4339 31.4339 31.4339) create_atoms CPU = 0.000 seconds Initial system volume: 31059.5253060039 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_046576227003_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 = 7.5 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 -17734.58 -17734.58 -17799.992 -17799.992 253.15 253.15 31059.525 31059.525 2249.4641 2249.4641 1000 -17682.513 -17682.513 -17744.186 -17744.186 238.6785 238.6785 31281.735 31281.735 -1060.6389 -1060.6389 Loop time of 5.04087 on 1 procs for 1000 steps with 2000 atoms Performance: 17.140 ns/day, 1.400 hours/ns, 198.378 timesteps/s, 396.757 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 | 4.952 | 4.952 | 4.952 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 0.31 Output | 6.7417e-05 | 6.7417e-05 | 6.7417e-05 | 0.0 | 0.00 Modify | 0.066831 | 0.066831 | 0.066831 | 0.0 | 1.33 Other | | 0.006469 | | | 0.13 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 = 251.668168386597, Press = 88.677546138242 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 -17682.513 -17682.513 -17744.186 -17744.186 238.6785 238.6785 31281.735 31281.735 -1060.6389 -1060.6389 2000 -17677.645 -17677.645 -17743.751 -17743.751 255.83635 255.83635 31292.023 31292.023 -1668.1445 -1668.1445 Loop time of 5.47853 on 1 procs for 1000 steps with 2000 atoms Performance: 15.771 ns/day, 1.522 hours/ns, 182.531 timesteps/s, 365.061 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 | 5.3888 | 5.3888 | 5.3888 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 0.28 Output | 4.266e-05 | 4.266e-05 | 4.266e-05 | 0.0 | 0.00 Modify | 0.068087 | 0.068087 | 0.068087 | 0.0 | 1.24 Other | | 0.006298 | | | 0.11 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904021707979, Press = 8.6875518504703 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 -17677.645 -17677.645 -17743.751 -17743.751 255.83635 255.83635 31292.023 31292.023 -1668.1445 -1668.1445 3000 -17681.998 -17681.998 -17746.859 -17746.859 251.02114 251.02114 31270.895 31270.895 -22.717945 -22.717945 Loop time of 5.48932 on 1 procs for 1000 steps with 2000 atoms Performance: 15.740 ns/day, 1.525 hours/ns, 182.172 timesteps/s, 364.344 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 | 5.4008 | 5.4008 | 5.4008 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 0.28 Output | 6.6705e-05 | 6.6705e-05 | 6.6705e-05 | 0.0 | 0.00 Modify | 0.067093 | 0.067093 | 0.067093 | 0.0 | 1.22 Other | | 0.006176 | | | 0.11 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 = 253.153239936269, Press = 6.463596715121 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 s 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 -17671.105 -17671.105 -17742.595 -17742.595 276.67358 276.67358 31305.131 31305.131 -2714.2248 -2714.2248 4000 -17664.321 -17664.321 -17736.481 -17736.481 279.26781 279.26781 31320.317 31320.317 -2083.2006 -2083.2006 Loop time of 5.44186 on 1 procs for 1000 steps with 2000 atoms Performance: 15.877 ns/day, 1.512 hours/ns, 183.761 timesteps/s, 367.522 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 | 5.3545 | 5.3545 | 5.3545 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 0.28 Output | 4.1408e-05 | 4.1408e-05 | 4.1408e-05 | 0.0 | 0.00 Modify | 0.066184 | 0.066184 | 0.066184 | 0.0 | 1.22 Other | | 0.005918 | | | 0.11 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 = 272.993730843908, Press = -8.16826691847883 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 -17664.321 -17664.321 -17736.481 -17736.481 279.26781 279.26781 31320.317 31320.317 -2083.2006 -2083.2006 5000 -17672.219 -17672.219 -17742.169 -17742.169 270.71374 270.71374 31301.863 31301.863 -1173.4747 -1173.4747 Loop time of 5.44291 on 1 procs for 1000 steps with 2000 atoms Performance: 15.874 ns/day, 1.512 hours/ns, 183.725 timesteps/s, 367.451 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 | 5.3557 | 5.3557 | 5.3557 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 0.28 Output | 2.9536e-05 | 2.9536e-05 | 2.9536e-05 | 0.0 | 0.00 Modify | 0.066082 | 0.066082 | 0.066082 | 0.0 | 1.21 Other | | 0.005962 | | | 0.11 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.086634130296, Press = -5.66712834353741 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 -17672.219 -17672.219 -17742.169 -17742.169 270.71374 270.71374 31301.863 31301.863 -1173.4747 -1173.4747 6000 -17668.847 -17668.847 -17739.962 -17739.962 275.22469 275.22469 31302.192 31302.192 161.24068 161.24068 Loop time of 5.42827 on 1 procs for 1000 steps with 2000 atoms Performance: 15.917 ns/day, 1.508 hours/ns, 184.221 timesteps/s, 368.442 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 | 5.3422 | 5.3422 | 5.3422 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 0.28 Output | 3.6849e-05 | 3.6849e-05 | 3.6849e-05 | 0.0 | 0.00 Modify | 0.065114 | 0.065114 | 0.065114 | 0.0 | 1.20 Other | | 0.005749 | | | 0.11 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 31295.4692893065 LAMMPS calculation completed