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 = 4.2995608 4.2995608 4.2995608 Created orthogonal box = (0 0 0) to (42.995608 42.995608 42.995608) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (42.995608 42.995608 42.995608) create_atoms CPU = 0.001 seconds Initial system volume: 79482.6392486835 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_169434419764_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 = 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 19.232283 19.232283 -111.62382 -111.62382 253.15 253.15 79482.639 79482.639 1758.4939 1758.4939 1000 121.8207 121.8207 -8.169074 -8.169074 251.47404 251.47404 621635.63 621635.63 223.90698 223.90698 Loop time of 6.85008 on 1 procs for 1000 steps with 4000 atoms Performance: 12.613 ns/day, 1.903 hours/ns, 145.984 timesteps/s, 583.935 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 | 5.7021 | 5.7021 | 5.7021 | 0.0 | 83.24 Neigh | 0.95716 | 0.95716 | 0.95716 | 0.0 | 13.97 Comm | 0.033389 | 0.033389 | 0.033389 | 0.0 | 0.49 Output | 0.00011239 | 0.00011239 | 0.00011239 | 0.0 | 0.00 Modify | 0.1386 | 0.1386 | 0.1386 | 0.0 | 2.02 Other | | 0.01876 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3559 ave 3559 max 3559 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: 114524 ave 114524 max 114524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114524 Ave neighs/atom = 28.631 Neighbor list builds = 75 Dangerous builds = 0 flag: Temp = 251.547408542536, Press = 246.840908244413 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 = 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.948 | 3.948 | 3.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 121.8207 121.8207 -8.169074 -8.169074 251.47404 251.47404 621635.63 621635.63 223.90698 223.90698 2000 128.55052 128.55052 -1.5709312 -1.5709312 251.72877 251.72877 3395847.8 3395847.8 41.034261 41.034261 Loop time of 1.83864 on 1 procs for 1000 steps with 4000 atoms Performance: 46.991 ns/day, 0.511 hours/ns, 543.879 timesteps/s, 2.176 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 62.35 Neigh | 0.51687 | 0.51687 | 0.51687 | 0.0 | 28.11 Comm | 0.021802 | 0.021802 | 0.021802 | 0.0 | 1.19 Output | 5.5604e-05 | 5.5604e-05 | 5.5604e-05 | 0.0 | 0.00 Modify | 0.13918 | 0.13918 | 0.13918 | 0.0 | 7.57 Other | | 0.01431 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1803 ave 1803 max 1803 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: 21354 ave 21354 max 21354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21354 Ave neighs/atom = 5.3385 Neighbor list builds = 110 Dangerous builds = 0 flag: Temp = 251.63397578175, Press = 120.224632431116 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 = 30 30 30 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) = 3.676 | 3.676 | 3.676 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 128.55052 128.55052 -1.5709312 -1.5709312 251.72877 251.72877 3395847.8 3395847.8 41.034261 41.034261 3000 129.83917 129.83917 -0.31440444 -0.31440444 251.79092 251.79092 17402871 17402871 7.9889081 7.9889081 Loop time of 0.945846 on 1 procs for 1000 steps with 4000 atoms Performance: 91.347 ns/day, 0.263 hours/ns, 1057.254 timesteps/s, 4.229 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42794 | 0.42794 | 0.42794 | 0.0 | 45.24 Neigh | 0.34893 | 0.34893 | 0.34893 | 0.0 | 36.89 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 1.87 Output | 7.1374e-05 | 7.1374e-05 | 7.1374e-05 | 0.0 | 0.01 Modify | 0.13717 | 0.13717 | 0.13717 | 0.0 | 14.50 Other | | 0.01409 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 961 ave 961 max 961 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: 4198 ave 4198 max 4198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4198 Ave neighs/atom = 1.0495 Neighbor list builds = 172 Dangerous builds = 0 flag: Temp = 251.690744557362, Press = 72.5582592971335 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 = 52 52 52 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) = 4.212 | 4.212 | 4.212 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 129.83917 129.83917 -0.31440444 -0.31440444 251.79092 251.79092 17402871 17402871 7.9889081 7.9889081 4000 130.1115 130.1115 -0.045848199 -0.045848199 251.79821 251.79821 85352033 85352033 1.6294873 1.6294873 Loop time of 0.87723 on 1 procs for 1000 steps with 4000 atoms Performance: 98.492 ns/day, 0.244 hours/ns, 1139.952 timesteps/s, 4.560 Matom-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 | 0.27708 | 0.27708 | 0.27708 | 0.0 | 31.59 Neigh | 0.42773 | 0.42773 | 0.42773 | 0.0 | 48.76 Comm | 0.019294 | 0.019294 | 0.019294 | 0.0 | 2.20 Output | 5.2399e-05 | 5.2399e-05 | 5.2399e-05 | 0.0 | 0.01 Modify | 0.13708 | 0.13708 | 0.13708 | 0.0 | 15.63 Other | | 0.01599 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 536 ave 536 max 536 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: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896 Ave neighs/atom = 0.224 Neighbor list builds = 272 Dangerous builds = 0 ERROR: System volume 85352032.9372103 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:00:10 0