LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00089097 secs Initial system volume: 144221.835764993 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 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, cut 21.9 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 -192.52791 -192.52791 -354.39869 -354.39869 313.15 313.15 144221.84 144221.84 1198.8265 1198.8265 1000 -43.302711 -43.302711 -194.17137 -194.17137 291.86565 291.86565 201402.97 201402.97 2014.8625 2014.8625 Loop time of 267.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.285 hours/ns, 3.739 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.06 | 262.06 | 262.06 | 0.0 | 97.99 Neigh | 4.6358 | 4.6358 | 4.6358 | 0.0 | 1.73 Comm | 0.31715 | 0.31715 | 0.31715 | 0.0 | 0.12 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.35853 | 0.35853 | 0.35853 | 0.0 | 0.13 Other | | 0.0589 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17465 ave 17465 max 17465 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: 3.50534e+06 ave 3.50534e+06 max 3.50534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3505344 Ave neighs/atom = 876.336 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -43.302711 -43.302711 -194.17137 -194.17137 291.86565 291.86565 201402.97 201402.97 2014.8625 2014.8625 2000 13.88743 13.88743 -145.88839 -145.88839 309.09716 309.09716 267628.17 267628.17 975.99252 975.99252 Loop time of 181.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.281 hours/ns, 5.524 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.72 | 176.72 | 176.72 | 0.0 | 97.63 Neigh | 3.5879 | 3.5879 | 3.5879 | 0.0 | 1.98 Comm | 0.23774 | 0.23774 | 0.23774 | 0.0 | 0.13 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.39216 | 0.39216 | 0.39216 | 0.0 | 0.22 Other | | 0.07467 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15066 ave 15066 max 15066 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: 2.64085e+06 ave 2.64085e+06 max 2.64085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2640854 Ave neighs/atom =05 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -28.656808 -28.656808 -159.05951 -159.05951 252.27287 252.27287 257329.12 257329.12 711.58967 711.58967 3000 0.56787598 0.56787598 -129.68492 -129.68492 251.98286 251.98286 313177.82 313177.82 458.88077 458.88077 Loop time of 143.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.918 hours/ns, 6.959 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.1 | 140.1 | 140.1 | 0.0 | 97.49 Neigh | 2.914 | 2.914 | 2.914 | 0.0 | 2.03 Comm | 0.25573 | 0.25573 | 0.25573 | 0.0 | 0.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.36971 | 0.36971 | 0.36971 | 0.0 | 0.26 Other | | 0.06224 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13939 ave 13939 max 13939 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: 2.24687e+06 ave 2.24687e+06 max 2.24687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2246866 Ave neighs/atom = 561.716 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 0.56787598 0.56787598 -129.68492 -129.68492 251.98286 251.98286 313177.82 313177.82 458.88077 458.88077 4000 19.0747 19.0747 -110.91995 -110.91995 251.48346 251.48346 370860.09 370860.09 312.93687 312.93687 Loop time of 118.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.911 hours/ns, 8.440 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.77 | 115.77 | 115.77 | 0.0 | 97.71 Neigh | 1.9593 | 1.9593 | 1.9593 | 0.0 | 1.65 Comm | 0.18775 | 0.18775 | 0.18775 | 0.0 | 0.16 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.52165 | 0.52165 | 0.52165 | 0.0 | 0.44 Other | | 0.04551 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12881 ave 12881 max 12881 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: 1.90806e+06 ave 1.90806e+06 max 1.90806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1908064 Ave neighs/atom = 477.016 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 19.0747 19.0747 -110.91995 -110.91995 251.48346 251.48346 370860.09 370860.09 312.93687 312.93687 5000 35.647832 35.647832 -95.241605 -95.241605 253.21449 253.21449 434633.93 434633.93 252.55301 252.55301 Loop time of 89.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.784 hours/ns, 11.208 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.397 | 87.397 | 87.397 | 0.0 | 97.95 Neigh | 1.2604 | 1.2604 | 1.2604 | 0.0 | 1.41 Comm | 0.17249 | 0.17249 | 0.17249 | 0.0 | 0.19 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.35923 | 0.35923 | 0.35923 | 0.0 | 0.40 Other | | 0.03321 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11967 ave 11967 max 11967 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: 1.63331e+06 ave 1.63331e+06 max 1.63331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1633306 Ave neighs/atom = 408.327 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 251.461073022539, Press = 252.213029041343 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 35.647832 35.647832 -95.241605 -95.241605 253.21449 253.21449 434633.93 434633.93 252.55301 252.55301 6000 49.915995 49.915995 -81.793692 -81.793692 254.80132 254.80132 506851.9 506851.9 211.23414 211.23414 Loop time of 78.1302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.703 hours/ns, 12.799 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.15 | 76.15 | 76.15 | 0.0 | 97.47 Neigh | 1.3763 | 1.3763 | 1.3763 | 0.0 | 1.76 Comm | 0.1663 | 0.1663 | 0.1663 | 0.0 | 0.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.40552 | 0.40552 | 0.40552 | 0.0 | 0.52 Other | | 0.03197 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11270 ave 11270 max 11270 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: 1.39544e+06 ave 1.39544e+06 max 1.39544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1395440 Ave neighs/atom = 348.86 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.191259755539, Press = 230.370792431889 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 49.915995 49.915995 -81.793692 -81.793692 254.80132 254.80132 506851.9 506851.9 211.23414 211.23414 7000 61.725105 61.725105 -71.205134 -71.205134 257.16256 257.16256 591385.83 591385.83 187.641 187.641 Loop time of 70.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.483 hours/ns, 14.257 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.074 | 68.074 | 68.074 | 0.0 | 97.06 Neigh | 1.4295 | 1.4295 | 1.4295 | 0.0 | 2.04 Comm | 0.15784 | 0.15784 | 0.15784 | 0.0 | 0.23 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.40984 | 0.40984 | 0.40984 | 0.0 | 0.58 Other | | 0.06831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10458 ave 10458 max 10458 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: 1.20221e+06 ave 1.20221e+06 max 1.20221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202210 Ave neighs/atom = 300.553 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.143950451763, Press = 215.204852924074 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 61.725105 61.725105 -71.205134 -71.205134 257.16256 257.16256 591385.83 591385.83 187.641 187.641 8000 70.190925 70.190925 -60.820314 -60.820314 253.45013 253.45013 689519.74 689519.74 153.25986 153.25986 Loop time of 59.3178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.457 ns/day, 16.477 hours/ns, 16.858 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.315 | 57.315 | 57.315 | 0.0 | 96.62 Neigh | 1.2785 | 1.2785 | 1.2785 | 0.0 | 2.16 Comm | 0.25029 | 0.25029 | 0.25029 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42387 | 0.42387 | 0.42387 | 0.0 | 0.71 Other | | 0.04982 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9743 ave 9743 max 9743 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: 1.02334e+06 ave 1.02334e+06 max 1.02334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1023340 Ave neighs/atom = 255.835 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.210724867975, Press = 200.846371191672 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 70.190925 70.190925 -60.820314 -60.820314 253.45013 253.45013 689519.74 689519.74 153.25986 153.25986 9000 78.439537 78.439537 -52.077807 -52.077807 252.49465 252.49465 803969.44 803969.44 140.7517 140.7517 Loop time of 50.8403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.122 hours/ns, 19.669 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.128 | 49.128 | 49.128 | 0.0 | 96.63 Neigh | 1.1415 | 1.1415 | 1.1415 | 0.0 | 2.25 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41398 | 0.41398 | 0.41398 | 0.0 | 0.81 Other | | 0.04186 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9094 ave 9094 max 9094 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: 878456 ave 878456 max 878456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 878456 Ave neighs/atom = 219.614 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.158789838298, Press = 187.916879421843 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 78.439537 78.439537 -52.077807 -52.077807 252.49465 252.49465 803969.44 803969.44 140.7517 140.7517 10000 85.2731 85.2731 -46.089231 -46.089231 254.12934 254.12934 941019.26 941019.26 115.88099 115.88099 Loop time of 43.6768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.132 hours/ns, 22.895 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.103 | 42.103 | 42.103 | 0.0 | 96.40 Neigh | 0.96935 | 0.96935 | 0.96935 | 0.0 | 2.22 Comm | 0.14146 | 0.14146 | 0.14146 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43154 | 0.43154 | 0.43154 | 0.0 | 0.99 Other | | 0.0309 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 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: 757316 ave 757316 max 757316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757316 Ave neighs/atom = 189.329 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.194002976439, Press = 176.967419887096 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 85.2731 85.2731 -46.089231 -46.089231 254.12934 254.12934 941019.26 941019.26 115.88099 115.88099 11000 93.97566 93.97566 -38.718771 -38.718771 256.70637 256.70637 1102177.7 1102177.7 114.74436 114.74436 Loop time of 43.3709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.047 hours/ns, 23.057 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.824 | 41.824 | 41.824 | 0.0 | 96.43 Neigh | 0.90155 | 0.90155 | 0.90155 | 0.0 | 2.08 Comm | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.45115 | 0.45115 | 0.45115 | 0.0 | 1.04 Other | | 0.07226 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7898 ave 7898 max 7898 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: 646478 ave 646478 max 646478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646478 Ave neighs/atom = 161.619 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.256318488213, Press = 166.894870827256 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 93.97566 93.97566 -38.718771 -38.718771 256.70637 256.70637 1102177.7 1102177.7 114.74436 114.74436 12000 97.77027 97.77027 -34.090852 -34.090852 255.09428 255.09428 1293911.1 1293911.1 96.062129 96.062129 Loop time of 33.2615 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.239 hours/ns, 30.065 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.846 | 31.846 | 31.846 | 0.0 | 95.74 Neigh | 0.85573 | 0.85573 | 0.85573 | 0.0 | 2.57 Comm | 0.10461 | 0.10461 | 0.10461 | 0.0 | 0.31 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41464 | 0.41464 | 0.41464 | 0.0 | 1.25 Other | | 0.04043 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7382 ave 7382 max 7382 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: 550722 ave 550722 max 550722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550722 Ave neighs/atom = 137.68 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.201806605365, Press = 157.649820047562 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 97.77027 97.77027 -34.090852 -34.090852 255.09428 255.09428 1293911.1 1293911.1 96.062129 96.062129 13000 97.952623 97.952623 -28.843006 -28.843006 245.29474 245.29474 1520350.3 1520350.3 75.881413 75.881413 Loop time of 33.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.293 hours/ns, 29.892 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.881 | 31.881 | 31.881 | 0.0 | 95.30 Neigh | 0.85434 | 0.85434 | 0.85434 | 0.0 | 2.55 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.37 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.52002 | 0.52002 | 0.52002 | 0.0 | 1.55 Other | | 0.07608 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6931 ave 6931 max 6931 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: 470460 ave 470460 max 470460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470460 Ave neighs/atom = 117.615 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.120612941418, Press = 149.043063534702 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 97.952623 97.952623 -28.843006 -28.843006 245.29474 245.29474 1520350.3 1520350.3 75.881413 75.881413 14000 106.51758 106.51758 -24.647804 -24.647804 253.74833 253.74833 1785770.5 1785770.5 69.492559 69.492559 Loop time of 26.684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.238 ns/day, 7.412 hours/ns, 37.476 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.426 | 25.426 | 25.426 | 0.0 | 95.28 Neigh | 0.7271 | 0.7271 | 0.7271 | 0.0 | 2.72 Comm | 0.082561 | 0.082561 | 0.082561 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40389 | 0.40389 | 0.40389 | 0.0 | 1.51 Other | | 0.04491 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6430 ave 6430 max 6430 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: 401106 ave 401106 max 401106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401106 Ave neighs/atom = 100.276 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.142349967533, Press = 140.937741378695 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 106.51758 106.51758 -24.647804 -24.647804 253.74833 253.74833 1785770.5 1785770.5 69.492559 69.492559 15000 110.41665 110.41665 -20.643094 -20.643094 253.54396 253.54396 2098164.1 2098164.1 61.007988 61.007988 Loop time of 23.6606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.572 hours/ns, 42.264 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.377 | 22.377 | 22.377 | 0.0 | 94.57 Neigh | 0.66859 | 0.66859 | 0.66859 | 0.0 | 2.83 Comm | 0.1177 | 0.1177 | 0.1177 | 0.0 | 0.50 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.47128 | 0.47128 | 0.47128 | 0.0 | 1.99 Other | | 0.02605 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 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: 339524 ave 339524 max 339524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339524 Ave neighs/atom = 84.881 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.144308442996, Press = 133.391121287445 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 110.41665 110.41665 -20.643094 -20.643094 253.54396 253.54396 2098164.1 2098164.1 61.007988 61.007988 16000 113.38804 113.38804 -17.646882 -17.646882 253.49594 253.49594 2468553.3 2468553.3 52.984102 52.984102 Loop time of 18.3191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.588 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.116 | 17.116 | 17.116 | 0.0 | 93.43 Neigh | 0.53234 | 0.53234 | 0.53234 | 0.0 | 2.91 Comm | 0.1435 | 0.1435 | 0.1435 | 0.0 | 0.78 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.48841 | 0.48841 | 0.48841 | 0.0 | 2.67 Other | | 0.0384 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5582 ave 5582 max 5582 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: 289030 ave 289030 max 289030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289030 Ave neighs/atom = 72.2575 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.113566097398, Press = 126.430316409628 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 113.38804 113.38804 -17.646882 -17.646882 253.49594 253.49594 2468553.3 2468553.3 52.984102 52.984102 17000 114.81282 114.81282 -15.24087 -15.24087 251.59767 251.59767 2904577.7 2904577.7 43.479068 43.479068 Loop time of 14.1716 on 1 procs for 1000 steps with 4000 atoms Performance: 6.097 ns/day, 3.937 hours/ns, 70.564 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.236 | 13.236 | 13.236 | 0.0 | 93.40 Neigh | 0.43436 | 0.43436 | 0.43436 | 0.0 | 3.07 Comm | 0.115 | 0.115 | 0.115 | 0.0 | 0.81 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36101 | 0.36101 | 0.36101 | 0.0 | 2.55 Other | | 0.02529 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 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: 246718 ave 246718 max 246718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246718 Ave neighs/atom = 61.6795 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.064820327973, Press = 119.961105851338 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 114.81282 114.81282 -15.24087 -15.24087 251.59767 251.59767 2904577.7 2904577.7 43.479068 43.479068 18000 116.88549 116.88549 -12.932611 -12.932611 251.14193 251.14193 3419027 3419027 38.045017 38.045017 Loop time of 11.6659 on 1 procs for 1000 steps with 4000 atoms Performance: 7.406 ns/day, 3.241 hours/ns, 85.720 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.794 | 10.794 | 10.794 | 0.0 | 92.52 Neigh | 0.41226 | 0.41226 | 0.41226 | 0.0 | 3.53 Comm | 0.081591 | 0.081591 | 0.081591 | 0.0 | 0.70 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33529 | 0.33529 | 0.33529 | 0.0 | 2.87 Other | | 0.04318 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 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: 209032 ave 209032 max 209032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209032 Ave neighs/atom = 52.258 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.982865636413, Press = 113.961868398956 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 116.88549 116.88549 -12.932611 -12.932611 251.14193 251.14193 3419027 3419027 38.045017 38.045017 19000 123.10631 123.10631 -11.400011 -11.400011 260.2116 260.2116 4021636.8 4021636.8 33.676517 33.676517 Loop time of 10.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 8.571 ns/day, 2.800 hours/ns, 99.201 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2386 | 9.2386 | 9.2386 | 0.0 | 91.65 Neigh | 0.34364 | 0.34364 | 0.34364 | 0.0 | 3.41 Comm | 0.099093 | 0.099093 | 0.099093 | 0.0 | 0.98 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.35643 | 0.35643 | 0.35643 | 0.0 | 3.54 Other | | 0.04276 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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: 177890 ave 177890 max 177890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177890 Ave neighs/atom = 44.4725 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.957894149087, Press = 108.371012616666 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 123.10631 123.10631 -11.400011 -11.400011 260.2116 260.2116 4021636.8 4021636.8 33.676517 33.676517 20000 120.00996 120.00996 -9.2975322 -9.2975322 250.15411 250.15411 4737696 4737696 28.07438 28.07438 Loop time of 7.38116 on 1 procs for 1000 steps with 4000 atoms Performance: 11.705 ns/day, 2.050 hours/ns, 135.480 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7187 | 6.7187 | 6.7187 | 0.0 | 91.02 Neigh | 0.26722 | 0.26722 | 0.26722 | 0.0 | 3.62 Comm | 0.048815 | 0.048815 | 0.048815 | 0.0 | 0.66 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.32258 | 0.32258 | 0.32258 | 0.0 | 4.37 Other | | 0.0238 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 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: 149938 ave 149938 max 149938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149938 Ave neighs/atom = 37.4845 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.934831647117, Press = 103.213679102704 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 120.00996 120.00996 -9.2975322 -9.2975322 250.15411 250.15411 4737696 4737696 28.07438 28.07438 21000 121.74212 121.74212 -8.0416544 -8.0416544 251.07552 251.07552 5582333.6 5582333.6 24.096665 24.096665 Loop time of 7.85432 on 1 procs for 1000 steps with 4000 atoms Performance: 11.000 ns/day, 2.182 hours/ns, 127.318 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0242 | 7.0242 | 7.0242 | 0.0 | 89.43 Neigh | 0.38647 | 0.38647 | 0.38647 | 0.0 | 4.92 Comm | 0.058994 | 0.058994 | 0.058994 | 0.0 | 0.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34319 | 0.34319 | 0.34319 | 0.0 | 4.37 Other | | 0.04145 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3928 ave 3928 max 3928 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: 127230 ave 127230 max 127230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127230 Ave neighs/atom = 31.8075 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.930615286265, Press = 98.4267052210736 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 121.74212 121.74212 -8.0416544 -8.0416544 251.07552 251.07552 5582333.6 5582333.6 24.096665 24.096665 22000 123.12171 123.12171 -7.0559967 -7.0559967 251.8376 251.8376 6572510.7 6572510.7 20.213813 20.213813 Loop time of 6.24848 on 1 procs for 1000 steps with 4000 atoms Performance: 13.827 ns/day, 1.736 hours/ns, 160.039 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4624 | 5.4624 | 5.4624 | 0.0 | 87.42 Neigh | 0.30604 | 0.30604 | 0.30604 | 0.0 | 4.90 Comm | 0.082445 | 0.082445 | 0.082445 | 0.0 | 1.32 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.35515 | 0.35515 | 0.35515 | 0.0 | 5.68 Other | | 0.04233 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3667 ave 3667 max 3667 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: 108642 ave 108642 max 108642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108642 Ave neighs/atom = 27.1605 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.941961939483, Press = 93.9642820754687 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 123.12171 123.12171 -7.0559967 -7.0559967 251.8376 251.8376 6572510.7 6572510.7 20.213813 20.213813 23000 126.72819 126.72819 -5.8135045 -5.8135045 256.4109 256.4109 7741368.3 7741368.3 17.760245 17.760245 Loop time of 4.51267 on 1 procs for 1000 steps with 4000 atoms Performance: 19.146 ns/day, 1.254 hours/ns, 221.598 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8793 | 3.8793 | 3.8793 | 0.0 | 85.97 Neigh | 0.25597 | 0.25597 | 0.25597 | 0.0 | 5.67 Comm | 0.067604 | 0.067604 | 0.067604 | 0.0 | 1.50 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27429 | 0.27429 | 0.27429 | 0.0 | 6.08 Other | | 0.03542 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 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: 92632 ave 92632 max 92632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92632 Ave neighs/atom = 23.158 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.972069076724, Press = 89.8226449226627 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 126.72819 126.72819 -5.8135045 -5.8135045 256.4109 256.4109 7741368.3 7741368.3 17.760245 17.760245 24000 121.2811 121.2811 -5.2688149 -5.2688149 244.8194 244.8194 9114891.7 9114891.7 14.245244 14.245244 Loop time of 4.016 on 1 procs for 1000 steps with 4000 atoms Performance: 21.514 ns/day, 1.116 hours/ns, 249.004 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4182 | 3.4182 | 3.4182 | 0.0 | 85.11 Neigh | 0.23543 | 0.23543 | 0.23543 | 0.0 | 5.86 Comm | 0.045792 | 0.045792 | 0.045792 | 0.0 | 1.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29461 | 0.29461 | 0.29461 | 0.0 | 7.34 Other | | 0.02195 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3194 ave 3194 max 3194 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: 78984 ave 78984 max 78984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78984 Ave neighs/atom = 19.746 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.927218672442, Press = 85.9645993008018 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 121.2811 121.2811 -5.2688149 -5.2688149 244.8194 244.8194 9114891.7 9114891.7 14.245244 14.245244 25000 126.95527 126.95527 -4.4367141 -4.4367141 254.1867 254.1867 10728824 10728824 12.853058 12.853058 Loop time of 3.31156 on 1 procs for 1000 steps with 4000 atoms Performance: 26.090 ns/day, 0.920 hours/ns, 301.972 timesteps/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 | 2.7973 | 2.7973 | 2.7973 | 0.0 | 84.47 Neigh | 0.20194 | 0.20194 | 0.20194 | 0.0 | 6.10 Comm | 0.037848 | 0.037848 | 0.037848 | 0.0 | 1.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25201 | 0.25201 | 0.25201 | 0.0 | 7.61 Other | | 0.02242 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 67216 ave 67216 max 67216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67216 Ave neighs/atom = 16.804 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.919475709373, Press = 82.3733539486027 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.04 | 25.04 | 25.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 126.95527 126.95527 -4.4367141 -4.4367141 254.1867 254.1867 10728824 10728824 12.853058 12.853058 26000 127.80994 127.80994 -3.8333706 -3.8333706 254.67292 254.67292 12634704 12634704 10.881451 10.881451 Loop time of 3.104 on 1 procs for 1000 steps with 4000 atoms Performance: 27.835 ns/day, 0.862 hours/ns, 322.165 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6144 | 2.6144 | 2.6144 | 0.0 | 84.23 Neigh | 0.18134 | 0.18134 | 0.18134 | 0.0 | 5.84 Comm | 0.034885 | 0.034885 | 0.034885 | 0.0 | 1.12 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25162 | 0.25162 | 0.25162 | 0.0 | 8.11 Other | | 0.0217 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2798 ave 2798 max 2798 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: 57178 ave 57178 max 57178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57178 Ave neighs/atom = 14.2945 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.914726402729, Press = 79.0287286810726 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 127.80994 127.80994 -3.8333706 -3.8333706 254.67292 254.67292 12634704 12634704 10.881451 10.881451 27000 128.67988 128.67988 -3.2247584 -3.2247584 255.17847 255.17847 14873654 14873654 9.3210543 9.3210543 Loop time of 2.76855 on 1 procs for 1000 steps with 4000 atoms Performance: 31.208 ns/day, 0.769 hours/ns, 361.200 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2797 | 2.2797 | 2.2797 | 0.0 | 82.34 Neigh | 0.16889 | 0.16889 | 0.16889 | 0.0 | 6.10 Comm | 0.033517 | 0.033517 | 0.033517 | 0.0 | 1.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.26446 | 0.26446 | 0.26446 | 0.0 | 9.55 Other | | 0.02198 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2585 ave 2585 max 2585 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: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 12.121 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.923219557599, Press = 75.9074316331872 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 128.67988 128.67988 -3.2247584 -3.2247584 255.17847 255.17847 14873654 14873654 9.3210543 9.3210543 28000 128.11537 128.11537 -2.8925261 -2.8925261 253.44366 253.44366 17503602 17503602 7.79057 7.79057 Loop time of 2.64468 on 1 procs for 1000 steps with 4000 atoms Performance: 32.669 ns/day, 0.735 hours/ns, 378.118 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1706 | 2.1706 | 2.1706 | 0.0 | 82.07 Neigh | 0.16119 | 0.16119 | 0.16119 | 0.0 | 6.09 Comm | 0.032183 | 0.032183 | 0.032183 | 0.0 | 1.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.25931 | 0.25931 | 0.25931 | 0.0 | 9.81 Other | | 0.02137 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2429 ave 2429 max 2429 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: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 10.257 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.928886314874, Press = 72.9913518614595 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.06 | 25.06 | 25.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 128.11537 128.11537 -2.8925261 -2.8925261 253.44366 253.44366 17503602 17503602 7.79057 7.79057 29000 130.91526 130.91526 -2.2278406 -2.2278406 257.57435 257.57435 20598040 20598040 6.8579796 6.8579796 Loop time of 2.37215 on 1 procs for 1000 steps with 4000 atoms Performance: 36.423 ns/day, 0.659 hours/ns, 421.558 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9049 | 1.9049 | 1.9049 | 0.0 | 80.30 Neigh | 0.15014 | 0.15014 | 0.15014 | 0.0 | 6.33 Comm | 0.050914 | 0.050914 | 0.050914 | 0.0 | 2.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24621 | 0.24621 | 0.24621 | 0.0 | 10.38 Other | | 0.01993 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2271 ave 2271 max 2271 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: 34812 ave 34812 max 34812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34812 Ave neighs/atom = 8.703 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.930679121889, Press = 70.2653991491325 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 130.91526 130.91526 -2.2278406 -2.2278406 257.57435 257.57435 20598040 20598040 6.8579796 6.8579796 30000 129.37799 129.37799 -1.7761152 -1.7761152 253.72651 253.72651 24229987 24229987 5.7048532 5.7048532 Loop time of 2.53936 on 1 procs for 1000 steps with 4000 atoms Performance: 34.024 ns/day, 0.705 hours/ns, 393.800 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9998 | 1.9998 | 1.9998 | 0.0 | 78.75 Neigh | 0.19074 | 0.19074 | 0.19074 | 0.0 | 7.51 Comm | 0.029493 | 0.029493 | 0.029493 | 0.0 | 1.16 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.29872 | 0.29872 | 0.29872 | 0.0 | 11.76 Other | | 0.02053 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 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: 29428 ave 29428 max 29428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29428 Ave neighs/atom = 7.357 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.939543376569, Press = 67.7130105362184 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.1 | 25.1 | 25.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.37799 129.37799 -1.7761152 -1.7761152 253.72651 253.72651 24229987 24229987 5.7048532 5.7048532 31000 126.61579 126.61579 -1.5704067 -1.5704067 247.98488 247.98488 28485207 28485207 4.7947506 4.7947506 Loop time of 3.01777 on 1 procs for 1000 steps with 4000 atoms Performance: 28.630 ns/day, 0.838 hours/ns, 331.370 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2435 | 2.2435 | 2.2435 | 0.0 | 74.34 Neigh | 0.25357 | 0.25357 | 0.25357 | 0.0 | 8.40 Comm | 0.053528 | 0.053528 | 0.053528 | 0.0 | 1.77 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.43425 | 0.43425 | 0.43425 | 0.0 | 14.39 Other | | 0.03287 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2003 ave 2003 max 2003 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: 24824 ave 24824 max 24824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24824 Ave neighs/atom = 6.206 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.92991996403, Press = 65.3203951498727 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.11 | 25.11 | 25.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 126.61579 126.61579 -1.5704067 -1.5704067 247.98488 247.98488 28485207 28485207 4.7947506 4.7947506 32000 129.39061 129.39061 -1.5000718 -1.5000718 253.2169 253.2169 33471309 33471309 4.1394441 4.1394441 Loop time of 1.71113 on 1 procs for 1000 steps with 4000 atoms Performance: 50.493 ns/day, 0.475 hours/ns, 584.408 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 75.08 Neigh | 0.12986 | 0.12986 | 0.12986 | 0.0 | 7.59 Comm | 0.026839 | 0.026839 | 0.026839 | 0.0 | 1.57 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.25037 | 0.25037 | 0.25037 | 0.0 | 14.63 Other | | 0.01937 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1891 ave 1891 max 1891 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: 21022 ave 21022 max 21022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21022 Ave neighs/atom = 5.2555 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.918765084983, Press = 63.0755250028258 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.13 | 25.13 | 25.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 129.39061 129.39061 -1.5000718 -1.5000718 253.2169 253.2169 33471309 33471309 4.1394441 4.1394441 33000 129.32306 129.32306 -1.2887994 -1.2887994 252.67749 252.67749 39343092 39343092 3.5153389 3.5153389 Loop time of 1.55254 on 1 procs for 1000 steps with 4000 atoms Performance: 55.651 ns/day, 0.431 hours/ns, 644.106 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1323 | 1.1323 | 1.1323 | 0.0 | 72.93 Neigh | 0.12233 | 0.12233 | 0.12233 | 0.0 | 7.88 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 1.67 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.25205 | 0.25205 | 0.25205 | 0.0 | 16.23 Other | | 0.01986 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1797 ave 1797 max 1797 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: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 4.463 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.93488663073, Press = 60.9673926345188 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.16 | 25.16 | 25.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 129.32306 129.32306 -1.2887994 -1.2887994 252.67749 252.67749 39343092 39343092 3.5153389 3.5153389 34000 126.9173 126.9173 -1.0488271 -1.0488271 247.55914 247.55914 46226176 46226176 2.9455042 2.9455042 Loop time of 1.47589 on 1 procs for 1000 steps with 4000 atoms Performance: 58.541 ns/day, 0.410 hours/ns, 677.555 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 70.30 Neigh | 0.13406 | 0.13406 | 0.13406 | 0.0 | 9.08 Comm | 0.036738 | 0.036738 | 0.036738 | 0.0 | 2.49 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24803 | 0.24803 | 0.24803 | 0.0 | 16.81 Other | | 0.01951 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1693 ave 1693 max 1693 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: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 3.778 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.94613686835, Press = 58.9844140434108 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.18 | 25.18 | 25.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 126.9173 126.9173 -1.0488271 -1.0488271 247.55914 247.55914 46226176 46226176 2.9455042 2.9455042 35000 130.0678 130.0678 -0.95014084 -0.95014084 253.46309 253.46309 54238734 54238734 2.5462468 2.5462468 Loop time of 1.32716 on 1 procs for 1000 steps with 4000 atoms Performance: 65.101 ns/day, 0.369 hours/ns, 753.486 timesteps/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 | 0.92159 | 0.92159 | 0.92159 | 0.0 | 69.44 Neigh | 0.11355 | 0.11355 | 0.11355 | 0.0 | 8.56 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 1.80 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24989 | 0.24989 | 0.24989 | 0.0 | 18.83 Other | | 0.01824 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1589 ave 1589 max 1589 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: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12896 Ave neighs/atom = 3.224 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.902203352279, Press = 57.1165193361695 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.21 | 25.21 | 25.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 130.0678 130.0678 -0.95014084 -0.95014084 253.46309 253.46309 54238734 54238734 2.5462468 2.5462468 36000 130.45007 130.45007 -0.79213284 -0.79213284 253.89694 253.89694 63679190 63679190 2.1831079 2.1831079 Loop time of 1.24789 on 1 procs for 1000 steps with 4000 atoms Performance: 69.237 ns/day, 0.347 hours/ns, 801.354 timesteps/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 | 0.845 | 0.845 | 0.845 | 0.0 | 67.71 Neigh | 0.11208 | 0.11208 | 0.11208 | 0.0 | 8.98 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 1.85 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.24918 | 0.24918 | 0.24918 | 0.0 | 19.97 Other | | 0.01851 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1490 ave 1490 max 1490 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: 11106 ave 11106 max 11106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11106 Ave neighs/atom = 2.7765 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.897929685721, Press = 55.3561205919782 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.25 | 25.25 | 25.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 130.45007 130.45007 -0.79213284 -0.79213284 253.89694 253.89694 63679190 63679190 2.1831079 2.1831079 37000 131.23428 131.23428 -0.53609514 -0.53609514 254.91873 254.91873 74737910 74737910 1.8957997 1.8957997 Loop time of 1.20086 on 1 procs for 1000 steps with 4000 atoms Performance: 71.948 ns/day, 0.334 hours/ns, 832.735 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78483 | 0.78483 | 0.78483 | 0.0 | 65.36 Neigh | 0.11191 | 0.11191 | 0.11191 | 0.0 | 9.32 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 1.84 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26358 | 0.26358 | 0.26358 | 0.0 | 21.95 Other | | 0.0184 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1410 ave 1410 max 1410 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: 9512 ave 9512 max 9512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9512 Ave neighs/atom = 2.378 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.904575420845, Press = 53.6945538881053 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.3 | 25.3 | 25.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.23428 131.23428 -0.53609514 -0.53609514 254.91873 254.91873 74737910 74737910 1.8957997 1.8957997 38000 130.49309 130.49309 -0.54733725 -0.54733725 253.50659 253.50659 87722860 87722860 1.5887577 1.5887577 Loop time of 1.10627 on 1 procs for 1000 steps with 4000 atoms Performance: 78.100 ns/day, 0.307 hours/ns, 903.939 timesteps/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 | 0.71786 | 0.71786 | 0.71786 | 0.0 | 64.89 Neigh | 0.10451 | 0.10451 | 0.10451 | 0.0 | 9.45 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 1.88 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24536 | 0.24536 | 0.24536 | 0.0 | 22.18 Other | | 0.01774 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1336 ave 1336 max 1336 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: 8092 ave 8092 max 8092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8092 Ave neighs/atom = 2.023 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 252.935585632096, Press = 52.1245286031747 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.34 | 25.34 | 25.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.49309 130.49309 -0.54733725 -0.54733725 253.50659 253.50659 87722860 87722860 1.5887577 1.5887577 39000 128.02054 128.02054 -0.42929537 -0.42929537 248.49493 248.49493 1.0287315e+08 1.0287315e+08 1.3333654 1.3333654 Loop time of 1.18288 on 1 procs for 1000 steps with 4000 atoms Performance: 73.042 ns/day, 0.329 hours/ns, 845.394 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72012 | 0.72012 | 0.72012 | 0.0 | 60.88 Neigh | 0.12075 | 0.12075 | 0.12075 | 0.0 | 10.21 Comm | 0.021791 | 0.021791 | 0.021791 | 0.0 | 1.84 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.30219 | 0.30219 | 0.30219 | 0.0 | 25.55 Other | | 0.01797 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1273 ave 1273 max 1273 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: 6834 ave 6834 max 6834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6834 Ave neighs/atom = 1.7085 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.92879502012, Press = 50.6388888454023 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.45 | 25.45 | 25.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 128.02054 128.02054 -0.42929537 -0.42929537 248.49493 248.49493 1.0287315e+08 1.0287315e+08 1.3333654 1.3333654 40000 129.71799 129.71799 -0.44930307 -0.44930307 251.81746 251.81746 1.2056978e+08 1.2056978e+08 1.1531734 1.1531734 Loop time of 1.05542 on 1 procs for 1000 steps with 4000 atoms Performance: 81.863 ns/day, 0.293 hours/ns, 947.488 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64816 | 0.64816 | 0.64816 | 0.0 | 61.41 Neigh | 0.1114 | 0.1114 | 0.1114 | 0.0 | 10.56 Comm | 0.021114 | 0.021114 | 0.021114 | 0.0 | 2.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25686 | 0.25686 | 0.25686 | 0.0 | 24.34 Other | | 0.01784 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1189 ave 1189 max 1189 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: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5812 Ave neighs/atom = 1.453 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.911442914142, Press = 49.2317346892704 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.48 | 25.48 | 25.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 129.71799 129.71799 -0.44930307 -0.44930307 251.81746 251.81746 1.2056978e+08 1.2056978e+08 1.1531734 1.1531734 41000 130.52304 130.52304 -0.47696628 -0.47696628 253.42839 253.42839 1.4134299e+08 1.4134299e+08 0.98502069 0.98502069 Loop time of 1.00318 on 1 procs for 1000 steps with 4000 atoms Performance: 86.126 ns/day, 0.279 hours/ns, 996.828 timesteps/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 | 0.59301 | 0.59301 | 0.59301 | 0.0 | 59.11 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 12.02 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 2.20 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.25042 | 0.25042 | 0.25042 | 0.0 | 24.96 Other | | 0.01707 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1117 ave 1117 max 1117 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: 4916 ave 4916 max 4916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4916 Ave neighs/atom = 1.229 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 252.908191737043, Press = 47.8975670139171 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.54 | 25.54 | 25.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 130.52304 130.52304 -0.47696628 -0.47696628 253.42839 253.42839 1.4134299e+08 1.4134299e+08 0.98502069 0.98502069 42000 130.76217 130.76217 -0.32184096 -0.32184096 253.5909 253.5909 1.6566244e+08 1.6566244e+08 0.84171248 0.84171248 Loop time of 0.952152 on 1 procs for 1000 steps with 4000 atoms Performance: 90.742 ns/day, 0.264 hours/ns, 1050.252 timesteps/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 | 0.55777 | 0.55777 | 0.55777 | 0.0 | 58.58 Neigh | 0.11141 | 0.11141 | 0.11141 | 0.0 | 11.70 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 2.00 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24719 | 0.24719 | 0.24719 | 0.0 | 25.96 Other | | 0.01667 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 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: 4164 ave 4164 max 4164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4164 Ave neighs/atom = 1.041 Neighbor list builds = 50 Dangerous builds = 0 ERROR: System volume 165662443.209687 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:22:45