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 = 6.6462338 6.6462338 6.6462338 Created orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338) create_atoms CPU = 0.001 seconds Initial system volume: 293580.252629225 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_679329885632_005#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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, 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 : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.776 | 3.776 | 3.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 275.29722 275.29722 123.76467 123.76467 293.15 293.15 293580.25 293580.25 5962.731 5962.731 1000 350.61187 350.61187 197.94065 197.94065 295.35283 295.35283 550327.72 550327.72 11.23197 11.23197 Loop time of 2.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 40.083 ns/day, 0.599 hours/ns, 463.929 timesteps/s, 1.856 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8636 | 1.8636 | 1.8636 | 0.0 | 86.46 Neigh | 0.1325 | 0.1325 | 0.1325 | 0.0 | 6.15 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 0.78 Output | 8.2104e-05 | 8.2104e-05 | 8.2104e-05 | 0.0 | 0.00 Modify | 0.13099 | 0.13099 | 0.13099 | 0.0 | 6.08 Other | | 0.01148 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2891 ave 2891 max 2891 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: 62102 ave 62102 max 62102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62102 Ave neighs/atom = 15.5255 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 292.96059127804, Press = 9.47164763850304 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 20 20 20 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) = 3.406 | 3.406 | 3.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 350.61187 350.61187 197.94065 197.94065 295.35283 295.35283 550327.72 550327.72 11.23197 11.23197 2000 303.77978 303.77978 149.51827 149.51827 298.42934 298.42934 736233.19 736233.19 12.684118 12.684118 Loop time of 1.85394 on 1 procs for 1000 steps with 4000 atoms Performance: 46.603 ns/day, 0.515 hours/ns, 539.392 timesteps/s, 2.158 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 | 1.6104 | 1.6104 | 1.6104 | 0.0 | 86.86 Neigh | 0.082607 | 0.082607 | 0.082607 | 0.0 | 4.46 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 0.74 Output | 7.6524e-05 | 7.6524e-05 | 7.6524e-05 | 0.0 | 0.00 Modify | 0.13581 | 0.13581 | 0.13581 | 0.0 | 7.33 Other | | 0.01124 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2586 ave 2586 max 2586 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: 47006 ave 47006 max 47006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47006 Ave neighs/atom = 11.7515 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 293.010073832926, Press = 6.20541314200197 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 23 23 23 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) = 3.428 | 3.428 | 3.428 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 303.77978 303.77978 149.51827 149.51827 298.42934 298.42934 736233.19 736233.19 12.684118 12.684118 3000 254.66178 254.66178 103.57905 103.57905 292.27979 292.27979 1113652.4 1113652.4 11.15774 11.15774 Loop time of 1.51702 on 1 procs for 1000 steps with 4000 atoms Performance: 56.954 ns/day, 0.421 hours/ns, 659.187 timesteps/s, 2.637 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 | 1.2664 | 1.2664 | 1.2664 | 0.0 | 83.48 Neigh | 0.094625 | 0.094625 | 0.094625 | 0.0 | 6.24 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 0.85 Output | 7.2025e-05 | 7.2025e-05 | 7.2025e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 8.72 Other | | 0.01075 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 32200 ave 32200 max 32200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32200 Ave neighs/atom = 8.05 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 293.114288620479, Press = 7.71143280043884 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.502 | 3.502 | 3.502 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 240.26262 240.26262 68.186515 68.186515 332.8929 332.8929 1828575.5 1828575.5 18.274617 18.274617 4000 209.62576 209.62576 36.061034 36.061034 335.77273 335.77273 5162109 5162109 16.704052 16.704052 Loop time of 1.08663 on 1 procs for 1000 steps with 4000 atoms Performance: 79.512 ns/day, 0.302 hours/ns, 920.274 timesteps/s, 3.681 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 | 0.76027 | 0.76027 | 0.76027 | 0.0 | 69.97 Neigh | 0.16984 | 0.16984 | 0.16984 | 0.0 | 15.63 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 1.16 Output | 7.3297e-05 | 7.3297e-05 | 7.3297e-05 | 0.0 | 0.01 Modify | 0.13256 | 0.13256 | 0.13256 | 0.0 | 12.20 Other | | 0.01131 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1237 ave 1237 max 1237 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: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 2.36 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 333.20279377147, Press = 17.7819849578634 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 43 43 43 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) = 3.756 | 3.756 | 3.756 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 209.62576 209.62576 36.061034 36.061034 335.77273 335.77273 5162109 5162109 16.704052 16.704052 5000 193.23557 193.23557 19.613745 19.613745 335.8832 335.8832 20829699 20829699 5.993271 5.993271 Loop time of 0.992378 on 1 procs for 1000 steps with 4000 atoms Performance: 87.064 ns/day, 0.276 hours/ns, 1007.680 timesteps/s, 4.031 Matom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5861 | 0.5861 | 0.5861 | 0.0 | 59.06 Neigh | 0.24912 | 0.24912 | 0.24912 | 0.0 | 25.10 Comm | 0.013107 | 0.013107 | 0.013107 | 0.0 | 1.32 Output | 5.1577e-05 | 5.1577e-05 | 5.1577e-05 | 0.0 | 0.01 Modify | 0.13157 | 0.13157 | 0.13157 | 0.0 | 13.26 Other | | 0.01243 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 748 ave 748 max 748 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: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 1.087 Neighbor list builds = 158 Dangerous builds = 0 flag: Temp = 333.189591629326, Press = 16.0350681807143 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 68 68 68 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) = 4.815 | 4.815 | 4.815 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 193.23557 193.23557 19.613745 19.613745 335.8832 335.8832 20829699 20829699 5.993271 5.993271 6000 181.80343 181.80343 10.56233 10.56233 331.27752 331.27752 97016949 97016949 1.5520803 1.5520803 Loop time of 1.16974 on 1 procs for 1000 steps with 4000 atoms Performance: 73.862 ns/day, 0.325 hours/ns, 854.888 timesteps/s, 3.420 Matom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50432 | 0.50432 | 0.50432 | 0.0 | 43.11 Neigh | 0.50326 | 0.50326 | 0.50326 | 0.0 | 43.02 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 1.27 Output | 5.1367e-05 | 5.1367e-05 | 5.1367e-05 | 0.0 | 0.00 Modify | 0.13242 | 0.13242 | 0.13242 | 0.0 | 11.32 Other | | 0.01484 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 446 ave 446 max 446 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: 2404 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2404 Ave neighs/atom = 0.601 Neighbor list builds = 271 Dangerous builds = 0 flag: Temp = 333.033712654727, Press = 13.5463624205928 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 113 113 113 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 : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.596 | 9.596 | 9.596 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 181.80343 181.80343 10.56233 10.56233 331.27752 331.27752 97016949 97016949 1.5520803 1.5520803 7000 177.0119 177.0119 4.2357322 4. 314.37822 314.37822 1.9444301e+08 1.9444301e+08 0.76845778 0.76845778 Loop time of 1.46247 on 1 procs for 1000 steps with 4000 atoms Performance: 59.078 ns/day, 0.406 hours/ns, 683.773 timesteps/s, 2.735 Matom-step/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47067 | 0.47067 | 0.47067 | 0.0 | 32.18 Neigh | 0.81381 | 0.81381 | 0.81381 | 0.0 | 55.65 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 1.45 Output | 0.00014522 | 0.00014522 | 0.00014522 | 0.0 | 0.01 Modify | 0.13902 | 0.13902 | 0.13902 | 0.0 | 9.51 Other | | 0.01763 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 359 ave 359 max 359 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: 1872 ave 1872 max 1872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1872 Ave neighs/atom = 0.468 Neighbor list builds = 316 Dangerous builds = 0 flag: Temp = 312.879287200981, Press = 9.75429774656283 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 142 142 142 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 : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.45 | 15.45 | 15.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 170.2825 170.2825 7.7768451 7.7768451 314.37822 314.37822 1.9444301e+08 1.9444301e+08 0.76845778 0.76845778 8000 159.98005 159.98005 2.5872969 2.5872969 304.48696 304.48696 9.7533794e+08 9.7533794e+08 0.16573252 0.16573252 Loop time of 5.52158 on 1 procs for 1000 steps with 4000 atoms Performance: 15.648 ns/day, 1.534 hours/ns, 181.107 timesteps/s, 724.430 katom-step/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46804 | 0.46804 | 0.46804 | 0.0 | 8.48 Neigh | 4.7856 | 4.7856 | 4.7856 | 0.0 | 86.67 Comm | 0.048353 | 0.048353 | 0.048353 | 0.0 | 0.88 Output | 8.4268e-05 | 8.4268e-05 | 8.4268e-05 | 0.0 | 0.00 Modify | 0.18864 | 0.18864 | 0.18864 | 0.0 | 3.42 Other | | 0.03082 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 195 ave 195 max 195 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: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756 Ave neighs/atom = 0.189 Neighbor list builds = 500 Dangerous builds = 0 ERROR: System volume 975337939.70632 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:00:15 :00:12