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 = 4.2261865 4.2261865 4.2261865 Created orthogonal box = (0 0 0) to (42.261865 42.261865 42.261865) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (42.261865 42.261865 42.261865) create_atoms CPU = 0.001 seconds Initial system volume: 75482.4456404676 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_966254629593_004#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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 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) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 25.226082 25.226082 -105.63002 -105.63002 253.15 253.15 75482.446 75482.446 1851.6844 1851.6844 1000 121.00326 121.00326 -9.0773221 -9.0773221 251.6497 251.6497 598813.84 598813.84 232.40166 232.40166 Loop time of 43.972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.214 hours/ns, 22.742 timesteps/s, 90.967 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 | 40.239 | 40.239 | 40.239 | 0.0 | 91.51 Neigh | 3.5117 | 3.5117 | 3.5117 | 0.0 | 7.99 Comm | 0.062721 | 0.062721 | 0.062721 | 0.0 | 0.14 Output | 0.00010412 | 0.00010412 | 0.00010412 | 0.0 | 0.00 Modify | 0.13801 | 0.13801 | 0.13801 | 0.0 | 0.31 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7656 ave 7656 max 7656 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: 654024 ave 654024 max 654024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654024 Ave neighs/atom = 163.506 Neighbor list builds = 75 Dangerous builds = 0 flag: Temp = 251.556649223107, Press = 255.319562975533 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 10 10 10 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) = 9.107 | 9.107 | 9.107 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 121.00326 121.00326 -9.0773221 -9.0773221 251.6497 251.6497 598813.84 598813.84 232.40166 232.40166 2000 128.3235 128.3235 -1.7526359 -1.7526359 251.6411 251.6411 3255539.9 3255539.9 42.494232 42.494232 Loop time of 7.64217 on 1 procs for 1000 steps with 4000 atoms Performance: 11.306 ns/day, 2.123 hours/ns, 130.853 timesteps/s, 523.412 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 | 6.257 | 6.257 | 6.257 | 0.0 | 81.87 Neigh | 1.204 | 1.204 | 1.204 | 0.0 | 15.76 Comm | 0.031671 | 0.031671 | 0.031671 | 0.0 | 0.41 Output | 5.3701e-05 | 5.3701e-05 | 5.3701e-05 | 0.0 | 0.00 Modify | 0.13523 | 0.13523 | 0.13523 | 0.0 | 1.77 Other | | 0.01415 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 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: 122412 ave 122412 max 122412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122412 Ave neighs/atom = 30.603 Neighbor list builds = 107 Dangerous builds = 0 flag: Temp = 251.631746373623, Press = 124.93267598153 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 17 17 17 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) = 7.197 | 7.197 | 7.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 128.3235 128.3235 -1.7526359 -1.7526359 251.6411 251.6411 3255539.9 3255539.9 42.494232 42.494232 3000 129.8071 129.8071 -0.33772557 -0.33772557 251.774 251.774 16599331 16599331 8.3726349 8.3726349 Loop time of 2.42053 on 1 procs for 1000 steps with 4000 atoms Performance: 35.695 ns/day, 0.672 hours/ns, 413.133 timesteps/s, 1.653 Matom-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 | 1.4667 | 1.4667 | 1.4667 | 0.0 | 60.59 Neigh | 0.7862 | 0.7862 | 0.7862 | 0.0 | 32.48 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 0.97 Output | 3.2521e-05 | 3.2521e-05 | 3.2521e-05 | 0.0 | 0.00 Modify | 0.13069 | 0.13069 | 0.13069 | 0.0 | 5.40 Other | | 0.01353 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1865 ave 1865 max 1865 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: 24342 ave 24342 max 24342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24342 Ave neighs/atom = 6.0855 Neighbor list builds = 169 Dangerous builds = 0 flag: Temp = 251.692585374294, Press = 75.4271582878594 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 29 29 29 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) = 6.911 | 6.911 | 6.911 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 129.8071 129.8071 -0.33772557 -0.33772557 251.774 251.774 16599331 16599331 8.3726349 8.3726349 4000 130.00517 130.00517 -0.068341509 -0.068341509 251.63603 251.63603 81369314 81369314 1.7069673 1.7069673 Loop time of 1.20365 on 1 procs for 1000 steps with 4000 atoms Performance: 71.782 ns/day, 0.334 hours/ns, 830.806 timesteps/s, 3.323 Matom-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 | 0.53403 | 0.53403 | 0.53403 | 0.0 | 44.37 Neigh | 0.50339 | 0.50339 | 0.50339 | 0.0 | 41.82 Comm | 0.020508 | 0.020508 | 0.020508 | 0.0 | 1.70 Output | 3.0467e-05 | 3.0467e-05 | 3.0467e-05 | 0.0 | 0.00 Modify | 0.13042 | 0.13042 | 0.13042 | 0.0 | 10.84 Other | | 0.01527 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1049 ave 1049 max 1049 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: 4936 ave 4936 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4936 Ave neighs/atom = 1.234 Neighbor list builds = 266 Dangerous builds = 0 ERROR: System volume 81369313.5877671 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:00:55 4 53