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 = 5.244173 5.244173 5.244173 Created orthogonal box = (0 0 0) to (52.44173 52.44173 52.44173) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (52.44173 52.44173 52.44173) create_atoms CPU = 0.001 seconds Initial system volume: 144221.835764993 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_242741380554_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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, 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) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -223.54259 -223.54259 -354.39869 -354.39869 253.15 253.15 144221.84 144221.84 969.12945 969.12945 1000 26.263364 26.263364 -102.81398 -102.81398 249.70887 249.70887 418081.57 418081.57 73.24998 73.24998 Loop time of 64.9182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.033 hours/ns, 15.404 timesteps/s, 61.616 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 | 61.811 | 61.811 | 61.811 | 0.0 | 95.21 Neigh | 2.8527 | 2.8527 | 2.8527 | 0.0 | 4.39 Comm | 0.07552 | 0.07552 | 0.07552 | 0.0 | 0.12 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.23 Other | | 0.02733 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12178 ave 12178 max 12178 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: 1.68761e+06 ave 1.68761e+06 max 1.68761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687606 Ave neighs/atom = 421.9015 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.672349751388, Press = 79.0210234902998 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 7 7 7 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) = 13.33 | 13.33 | 13.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 26.263364 26.263364 -102.81398 -102.81398 249.70887 249.70887 418081.57 418081.57 73.24998 73.24998 2000 102.71551 102.71551 -30.507252 -30.507252 257.72847 257.72847 1454253.6 1454253.6 66.817759 66.817759 Loop time of 25.0821 on 1 procs for 1000 steps with 4000 atoms Performance: 3.445 ns/day, 6.967 hours/ns, 39.869 timesteps/s, 159.477 katom-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 | 23.027 | 23.027 | 23.027 | 0.0 | 91.81 Neigh | 1.8274 | 1.8274 | 1.8274 | 0.0 | 7.29 Comm | 0.051384 | 0.051384 | 0.051384 | 0.0 | 0.20 Output | 8.4879e-05 | 8.4879e-05 | 8.4879e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.61 Other | | 0.02289 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6678 ave 6678 max 6678 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: 486508 ave 486508 max 486508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486508 Ave neighs/atom = 121.627 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 252.659822932533, Press = 79.3815546481431 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.339 | 8.339 | 8.339 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 102.71551 102.71551 -30.507252 -30.507252 257.72847 257.72847 1454253.6 1454253.6 66.817759 66.817759 3000 120.79566 120.79566 -7.6431233 -7.6431233 248.47354 248.47354 7619609.4 7619609.4 16.644162 16.644162 Loop time of 7.10019 on 1 procs for 1000 steps with 4000 atoms Performance: 12.169 ns/day, 1.972 hours/ns, 140.841 timesteps/s, 563.365 katom-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 | 5.4938 | 5.4938 | 5.4938 | 0.0 | 77.37 Neigh | 1.4095 | 1.4095 | 1.4095 | 0.0 | 19.85 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 0.49 Output | 5.5284e-05 | 5.5284e-05 | 5.5284e-05 | 0.0 | 0.00 Modify | 0.14393 | 0.14393 | 0.14393 | 0.0 | 2.03 Other | | 0.01824 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 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: 98570 ave 98570 max 98570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98570 Ave neighs/atom = 24.6425 Neighbor list builds = 133 Dangerous builds = 0 flag: Temp = 252.797390032265, Press = 59.5020647033743 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 18 18 18 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) = 6.819 | 6.819 | 6.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 120.79566 120.79566 -7.6431233 -7.6431233 248.47354 248.47354 7619609.4 7619609.4 16.644162 16.644162 4000 129.68113 129.68113 -1.9242032 -1.9242032 254.59945 254.59945 40705420 40705420 3.3786514 3.3786514 Loop time of 2.51349 on 1 procs for 1000 steps with 4000 atoms Performance: 34.374 ns/day, 0.698 hours/ns, 397.853 timesteps/s, 1.591 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 | 1.3839 | 1.3839 | 1.3839 | 0.0 | 55.06 Neigh | 0.94564 | 0.94564 | 0.94564 | 0.0 | 37.62 Comm | 0.027711 | 0.027711 | 0.027711 | 0.0 | 1.10 Output | 5.4452e-05 | 5.4452e-05 | 5.4452e-05 | 0.0 | 0.00 Modify | 0.14002 | 0.14002 | 0.14002 | 0.0 | 5.57 Other | | 0.01614 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 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: 20968 ave 20968 max 20968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20968 Ave neighs/atom = 5.242 Neighbor list builds = 219 Dangerous builds = 0 flag: Temp = 252.750628131415, Press = 43.0027743230253 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 32 32 32 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) = 6.953 | 6.953 | 6.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 129.68113 129.68113 -1.9242032 -1.9242032 254.59945 254.59945 40705420 40705420 3.3786514 3.3786514 5000 131.27705 131.27705 -0.47170069 -0.47170069 254.87689 254.87689 2.1090154e+08 2.1090154e+08 0.66380735 0.66380735 Loop time of 1.47258 on 1 procs for 1000 steps with 4000 atoms Performance: 58.673 ns/day, 0.409 hours/ns, 679.082 timesteps/s, 2.716 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 | 0.56099 | 0.56099 | 0.56099 | 0.0 | 38.10 Neigh | 0.72756 | 0.72756 | 0.72756 | 0.0 | 49.41 Comm | 0.026823 | 0.026823 | 0.026823 | 0.0 | 1.82 Output | 5.4152e-05 | 5.4152e-05 | 5.4152e-05 | 0.0 | 0.00 Modify | 0.1393 | 0.1393 | 0.1393 | 0.0 | 9.46 Other | | 0.01785 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 913 ave 913 max 913 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: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4754 Ave neighs/atom = 1.1885 Neighbor list builds = 353 Dangerous builds = 0 ERROR: System volume 210901543.949458 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:01:41