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 = 5.2535636 5.2535636 5.2535636 Created orthogonal box = (0 0 0) to (52.535636 52.535636 52.535636) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (52.535636 52.535636 52.535636) create_atoms CPU = 0.001 seconds Initial system volume: 144997.99128488 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_831902330215_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -240.35654 -240.35654 -371.21264 -371.21264 253.15 253.15 144997.99 144997.99 963.94233 963.94233 1000 15.385546 15.385546 -114.19714 -114.19714 250.6865 250.6865 375175.95 375175.95 66.481086 66.481086 Loop time of 4.81996 on 1 procs for 1000 steps with 4000 atoms Performance: 17.925 ns/day, 1.339 hours/ns, 207.471 timesteps/s, 829.882 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1919 | 4.1919 | 4.1919 | 0.0 | 86.97 Neigh | 0.44777 | 0.44777 | 0.44777 | 0.0 | 9.29 Comm | 0.026828 | 0.026828 | 0.026828 | 0.0 | 0.56 Output | 9.3355e-05 | 9.3355e-05 | 9.3355e-05 | 0.0 | 0.00 Modify | 0.13742 | 0.13742 | 0.13742 | 0.0 | 2.85 Other | | 0.01598 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4420 ave 4420 max 4420 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: 188840 ave 188840 max 188840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188840 Ave neighs/atom = 47.21 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.531878376131, Press = 65.7007246387826 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 15 15 15 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) = 3.848 | 3.848 | 3.848 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 15.385546 15.385546 -114.19714 -114.19714 250.6865 250.6865 375175.95 375175.95 66.481086 66.481086 2000 89.697263 89.697263 -40.582642 -40.582642 252.03531 252.03531 1163034.4 1163034.4 69.18958 69.18958 Loop time of 2.07395 on 1 procs for 1000 steps with 4000 atoms Performance: 41.660 ns/day, 0.576 hours/ns, 482.171 timesteps/s, 1.929 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.562 | 1.562 | 1.562 | 0.0 | 75.31 Neigh | 0.36586 | 0.36586 | 0.36586 | 0.0 | 17.64 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 0.87 Output | 5.5013e-05 | 5.5013e-05 | 5.5013e-05 | 0.0 | 0.00 Modify | 0.11733 | 0.11733 | 0.11733 | 0.0 | 5.66 Other | | 0.0108 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2771 ave 2771 max 2771 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: 62558 ave 62558 max 62558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62558 Ave neighs/atom = 15.6395 Neighbor list builds = 60 Dangerous builds = 0 flag: Temp = 252.861514125067, Press = 72.993077828017 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 21 21 21 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) = 3.49 | 3.49 | 3.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 89.697263 89.697263 -40.582642 -40.582642 252.03531 252.03531 1163034.4 1163034.4 69.18958 69.18958 3000 120.10083 120.10083 -12.062202 -12.062202 255.67834 255.67834 5837071.4 5837071.4 21.083574 21.083574 Loop time of 1.02112 on 1 procs for 1000 steps with 4000 atoms Performance: 84.613 ns/day, 0.284 hours/ns, 979.315 timesteps/s, 3.917 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55645 | 0.55645 | 0.55645 | 0.0 | 54.49 Neigh | 0.32283 | 0.32283 | 0.32283 | 0.0 | 31.62 Comm | 0.014413 | 0.014413 | 0.014413 | 0.0 | 1.41 Output | 5.0314e-05 | 5.0314e-05 | 5.0314e-05 | 0.0 | 0.00 Modify | 0.11702 | 0.11702 | 0.11702 | 0.0 | 11.46 Other | | 0.01036 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1461 ave 1461 max 1461 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: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 3.802 Neighbor list builds = 119 Dangerous builds = 0 flag: Temp = 252.898336213549, Press = 58.8985782366258 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 44 44 44 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) = 3.86 | 3.86 | 3.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 145.38659 145.38659 -7.4886992 -7.4886992 295.74762 295.74762 10608227 10608227 14.411643 14.411643 4000 150.74382 150.74382 -2.0865822 -2.0865822 295.66078 295.66078 55695567 55695567 2.8895143 2.8895143 Loop time of 0.806884 on 1 procs for 1000 steps with 4000 atoms Performance: 107.079 ns/day, 0.224 hours/ns, 1239.335 timesteps/s, 4.957 Matom-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 | 0.25732 | 0.25732 | 0.25732 | 0.0 | 31.89 Neigh | 0.38212 | 0.38212 | 0.38212 | 0.0 | 47.36 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 1.90 Output | 7.6283e-05 | 7.6283e-05 | 7.6283e-05 | 0.0 | 0.01 Modify | 0.13698 | 0.13698 | 0.13698 | 0.0 | 16.98 Other | | 0.01507 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 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: 2410 ave 2410 max 2410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2410 Ave neighs/atom = 0.6025 Neighbor list builds = 241 Dangerous builds = 0 flag: Temp = 292.996947003974, Press = 50.2720066578467 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 76 76 76 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) = 5.434 | 5.434 | 5.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 150.74382 150.74382 -2.0865822 -2.0865822 295.66078 295.66078 55695567 55695567 2.8895143 2.8895143 5000 153.52965 153.52965 -0.40384421 -0.40384421 297.79477 297.79477 2.8429967e+08 2.8429967e+08 0.5757429 0.5757429 Loop time of 1.21322 on 1 procs for 1000 steps with 4000 atoms Performance: 71.216 ns/day, 0.337 hours/ns, 824.255 timesteps/s, 3.297 Matom-step/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18387 | 0.18387 | 0.18387 | 0.0 | 15.16 Neigh | 0.85622 | 0.85622 | 0.85622 | 0.0 | 70.57 Comm | 0.017836 | 0.017836 | 0.017836 | 0.0 | 1.47 Output | 4.3672e-05 | 4.3672e-05 | 4.3672e-05 | 0.0 | 0.00 Modify | 0.13725 | 0.13725 | 0.13725 | 0.0 | 11.31 Other | | 0.018 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 355 ave 355 max 355 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: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610 Ave neighs/atom = 0.1525 Neighbor list builds = 389 Dangerous builds = 0 ERROR: System volume 284299671.008104 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:00:10 09 09 09