LAMMPS (24 Dec 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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150127 36.150127 36.150127) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 47242.1300244323 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47242.13 47242.13 3893.5646 3893.5646 1000 -13811.996 -13811.996 -13989.679 -13989.679 343.73914 343.73914 47940.309 47940.309 284.28292 284.28292 Loop time of 163.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.530 ns/day, 45.314 hours/ns, 6.130 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.86 | 162.86 | 162.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037422 | 0.037422 | 0.037422 | 0.0 | 0.02 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 0.14 Other | | 0.01801 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13811.996 -13811.996 -13989.679 -13989.679 343.73914 343.73914 47940.309 47940.309 284.28292 284.28292 2000 -13820.728 -13820.728 -13997.151 -13997.151 341.30121 341.30121 47965.997 47965.997 -1223.4667 -1223.4667 Loop time of 206.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.311 hours/ns, 4.847 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.94 | 205.94 | 205.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058959 | 0.058959 | 0.058959 | 0.0 | 0.03 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.30324 | 0.30324 | 0.30324 | 0.0 | 0.15 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530548.0 ave 530548 max 530548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530548 Ave neighs/atom = 132.63700 Neighbor list builds = 0 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13820.728 -13820.728 -13997.151 -13997.151 341.30121 341.30121 47965.997 47965.997 -1223.4667 -1223.4667 3000 -13817.052 -13817.052 -13988.646 -13988.646 331.95873 331.95873 47953.979 47953.979 -259.59245 -259.59245 Loop time of 235.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.491 hours/ns, 4.241 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.26 | 235.26 | 235.26 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038026 | 0.038026 | 0.038026 | 0.0 | 0.02 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.44801 | 0.44801 | 0.44801 | 0.0 | 0.19 Other | | 0.01833 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531490.0 ave 531490 max 531490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531490 Ave neighs/atom = 132.87250 Neighbor list builds = 0 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13817.052 -13817.052 -13988.646 -13988.646 331.95873 331.95873 47953.979 47953.979 -259.59245 -259.59245 4000 -13820.35 -13820.35 -13989.634 -13989.634 327.49133 327.49133 47914.138 47914.138 725.86887 725.86887 Loop time of 232.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.610 hours/ns, 4.299 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.07 | 232.07 | 232.07 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.06 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.33709 | 0.33709 | 0.33709 | 0.0 | 0.14 Other | | 0.0586 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530404.0 ave 530404 max 530404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530404 Ave neighs/atom = 132.60100 Neighbor list builds = 0 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13820.35 -13820.35 -13989.634 -13989.634 327.49133 327.49133 47914.138 47914.138 725.86887 725.86887 5000 -13816.943 -13816.943 -13991.639 -13991.639 337.96045 337.96045 47900.714 47900.714 1096.1476 1096.1476 Loop time of 225.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.673 hours/ns, 4.432 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.17 | 225.17 | 225.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057682 | 0.057682 | 0.057682 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.33455 | 0.33455 | 0.33455 | 0.0 | 0.15 Other | | 0.05776 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531178.0 ave 531178 max 531178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531178 Ave neighs/atom = 132.79450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.133160847048, Press = -33.4344239963888 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13816.943 -13816.943 -13991.639 -13991.639 337.96045 337.96045 47900.714 47900.714 1096.1476 1096.1476 6000 -13819.242 -13819.242 -13989.437 -13989.437 329.25297 329.25297 47918.861 47918.861 666.10217 666.10217 Loop time of 230.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.019 hours/ns, 4.339 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.06 | 230.06 | 230.06 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058385 | 0.058385 | 0.058385 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.30023 | 0.30023 | 0.30023 | 0.0 | 0.13 Other | | 0.05082 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531138.0 ave 531138 max 531138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531138 Ave neighs/atom = 132.78450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.423132819709, Press = 44.378910718662 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13819.242 -13819.242 -13989.437 -13989.437 329.25297 329.25297 47918.861 47918.861 666.10217 666.10217 7000 -13819.611 -13819.611 -13990.985 -13990.985 331.53593 331.53593 47991.435 47991.435 -1553.68 -1553.68 Loop time of 229.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.857 hours/ns, 4.350 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- - Pair | 230.64 | 230.64 | 230.64 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063042 | 0.063042 | 0.063042 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.37548 | 0.37548 | 0.37548 | 0.0 | 0.16 Other | | 0.09108 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531684.0 ave 531684 max 531684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531684 Ave neighs/atom = 132.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187542228153, Press = -17.0058325471884 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13839.34 -13839.34 -14001.165 -14001.165 313.05962 313.05962 47933.746 47933.746 -1101.1375 -1101.1375 8000 -13834.762 -13834.762 -14001.348 -14001.348 322.27332 322.27332 47852.14 47852.14 1342.3273 1342.3273 Loop time of 212.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.090 hours/ns, 4.701 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.2 | 212.2 | 212.2 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 0.02 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.45148 | 0.45148 | 0.45148 | 0.0 | 0.21 Other | | 0.03847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531682.0 ave 531682 max 531682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531682 Ave neighs/atom = 132.92050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.207501684839, Press = -14.8227160564042 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13834.762 -13834.762 -14001.348 -14001.348 322.27332 322.27332 47852.14 47852.14 1342.3273 1342.3273 9000 -13840.978 -13840.978 -14002.184 -14002.184 311.86501 311.86501 47889.818 47889.818 117.2669 117.2669 Loop time of 212.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.077 hours/ns, 4.702 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.33 | 212.33 | 212.33 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068172 | 0.068172 | 0.068172 | 0.0 | 0.03 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.24248 | 0.24248 | 0.24248 | 0.0 | 0.11 Other | | 0.03793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531988.0 ave 531988 max 531988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531988 Ave neighs/atom = 132.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.584480924218, Press = 15.2164276490946 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13840.978 -13840.978 -14002.184 -14002.184 311.86501 311.86501 47889.818 47889.818 117.2669 117.2669 10000 -13837.549 -13837.549 -13999.727 -13999.727 313.74391 313.74391 47949.557 47949.557 -1336.4749 -1336.4749 Loop time of 202.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.370 hours/ns, 4.928 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.58 | 202.58 | 202.58 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077392 | 0.077392 | 0.077392 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.21818 | 0.21818 | 0.21818 | 0.0 | 0.11 Other | | 0.058 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532148.0 ave 532148 max 532148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532148 Ave neighs/atom = 133.03700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.551234578633, Press = -9.62824726910922 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13837.549 -13837.549 -13999.727 -13999.727 313.74391 313.74391 47949.557 47949.557 -1336.4749 -1336.4749 11000 -13843.056 -13843.056 -14003.224 -14003.224 309.85569 309.85569 47850.644 47850.644 1108.5524 1108.5524 Loop time of 210.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.411 hours/ns, 4.756 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.89 | 209.89 | 209.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077574 | 0.077574 | 0.077574 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.2953 | 0.2953 | 0.2953 | 0.0 | 0.14 Other | | 0.01822 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531440.0 ave 531440 max 531440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531440 Ave neighs/atom = 132.86000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373459216908, Press = -4.36458688095094 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13843.056 -13843.056 -14003.224 -14003.224 309.85569 309.85569 47850.644 47850.644 1108.5524 1108.5524 12000 -13836.188 -13836.188 -14001.655 -14001.655 320.10837 320.10837 47921.655 47921.655 -666.27656 -666.27656 Loop time of 203.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.495 hours/ns, 4.917 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.97 | 202.97 | 202.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057785 | 0.057785 | 0.057785 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.34086 | 0.34086 | 0.34086 | 0.0 | 0.17 Other | | 0.01808 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531996.0 ave 531996 max 531996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531996 Ave neighs/atom = 132.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.24605585441, Press = 1.00350698726109 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13836.188 -13836.188 -14001.655 -14001.655 320.10837 320.10837 47921.655 47921.655 -666.27656 -666.27656 13000 -13841.126 -13841.126 -14001.004 -14001.004 309.29484 309.29484 47900.709 47900.709 -124.96685 -124.96685 Loop time of 208.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 58.013 hours/ns, 4.788 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.39 | 208.39 | 208.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085235 | 0.085235 | 0.085235 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.35479 | 0.35479 | 0.35479 | 0.0 | 0.17 Other | | 0.01835 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531616.0 ave 531616 max 531616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531616 Ave neighs/atom = 132.90400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.056796778548, Press = -6.90210446907293 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13841.126 -13841.126 -14001.004 -14001.004 309.29484 309.29484 47900.709 47900.709 -124.96685 -124.96685 14000 -13837.513 -13837.513 -13999.783 -13999.783 313.92371 313.92371 47782.7 47782.7 3421.4957 3421.4957 Loop time of 203.876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.632 hours/ns, 4.905 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.55 | 203.55 | 203.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038127 | 0.038127 | 0.038127 | 0.0 | 0.02 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.26887 | 0.26887 | 0.26887 | 0.0 | 0.13 Other | | 0.01789 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531682.0 ave 531682 max 531682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531682 Ave neighs/atom = 132.92050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924905344276, Press = 2.08368610691535 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13837.513 -13837.513 -13999.783 -13999.783 313.92371 313.92371 47782.7 47782.7 3421.4957 3421.4957 15000 -13837.39 -13837.39 -13997.727 -13997.727 310.18211 310.18211 47966.568 47966.568 -1735.7346 -1735.7346 Loop time of 200.794 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.776 hours/ns, 4.980 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.39 | 200.39 | 200.39 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057764 | 0.057764 | 0.057764 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.32995 | 0.32995 | 0.32995 | 0.0 | 0.16 Other | | 0.01789 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532292.0 ave 532292 max 532292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532292 Ave neighs/atom = 133.07300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.768518085529, Press = 2.25633230352879 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13837.39 -13837.39 -13997.727 -13997.727 310.18211 310.18211 47966.568 47966.568 -1735.7346 -1735.7346 16000 -13840.791 -13840.791 -14001.392 -14001.392 310.69347 310.69347 47902.619 47902.619 -184.5614 -184.5614 Loop time of 209.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.284 hours/ns, 4.766 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.39 | 209.39 | 209.39 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.31094 | 0.31094 | 0.31094 | 0.0 | 0.15 Other | | 0.0182 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532278.0 ave 532278 max 532278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532278 Ave neighs/atom = 133.06950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706800393117, Press = -1.52686372953114 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13860.032 -13860.032 -14012.85 -14012.85 295.63736 295.63736 47832.729 47832.729 570.20891 570.20891 17000 -13859.915 -13859.915 -14011.184 -14011.184 292.63923 292.63923 47893.602 47893.602 -1132.2282 -1132.2282 Loop time of 196.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.579 hours/ns, 5.089 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.16 | 196.16 | 196.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057417 | 0.057417 | 0.057417 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.23935 | 0.23935 | 0.23935 | 0.0 | 0.12 Other | | 0.02802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532848.0 ave 532848 max 532848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532848 Ave neighs/atom = 133.21200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.547484261305, Press = 2.3322161770672 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13859.915 -13859.915 -14011.184 -14011.184 292.63923 292.63923 47893.602 47893.602 -1132.2282 -1132.2282 18000 -13861.768 -13861.768 -14013.311 -14013.311 293.16955 293.16955 47757.41 47757.41 2589.0046 2589.0046 Loop time of 181.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.316 hours/ns, 5.521 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.75 | 180.75 | 180.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097392 | 0.097392 | 0.097392 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.27014 | 0.27014 | 0.27014 | 0.0 | 0.15 Other | | 0.01839 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532258.0 ave 532258 max 532258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532258 Ave neighs/atom = 133.06450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.582442525405, Press = -0.75016210796535 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13861.768 -13861.768 -14013.311 -14013.311 293.16955 293.16955 47757.41 47757.41 2589.0046 2589.0046 19000 -13857.926 -13857.926 -14007.201 -14007.201 288.78372 288.78372 47941.466 47941.466 -2151.2622 -2151.2622 Loop time of 174.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.495 ns/day, 48.533 hours/ns, 5.723 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.37 | 174.37 | 174.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037196 | 0.037196 | 0.037196 | 0.0 | 0.02 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 0.17 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532898.0 ave 532898 max 532898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532898 Ave neighs/atom = 133.22450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.718627451315, Press = 1.465937691295 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13857.926 -13857.926 -14007.201 -14007.201 288.78372 288.78372 47941.466 47941.466 -2151.2622 -2151.2622 20000 -13860.902 -13860.902 -14013.346 -14013.346 294.91435 294.91435 47790.444 47790.444 1719.753 1719.753 Loop time of 168.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.511 ns/day, 46.923 hours/ns, 5.920 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.62 | 168.62 | 168.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056838 | 0.056838 | 0.056838 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.22541 | 0.22541 | 0.22541 | 0.0 | 0.13 Other | | 0.01899 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531850.0 ave 531850 max 531850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531850 Ave neighs/atom = 132.96250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.717562482179, Press = 1.33952082953832 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13860.902 -13860.902 -14013.346 -14013.346 294.91435 294.91435 47790.444 47790.444 1719.753 1719.753 21000 -13859.529 -13859.529 -14008.676 -14008.676 288.53615 288.53615 47895.678 47895.678 -973.46195 -973.46195 Loop time of 175.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.491 ns/day, 48.845 hours/ns, 5.687 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.49 | 175.49 | 175.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 0.02 Output | 5.73e-05 | 5.73e-05 | 5.73e-05 | 0.0 | 0.00 Modify | 0.29225 | 0.29225 | 0.29225 | 0.0 | 0.17 Other | | 0.01829 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532766.0 ave 532766 max 532766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532766 Ave neighs/atom = 133.19150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710368350275, Press = -0.713063525937639 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13859.529 -13859.529 -14008.676 -14008.676 288.53615 288.53615 47895.678 47895.678 -973.46195 -973.46195 22000 -13863.186 -13863.186 -14013.364 -14013.364 290.52994 290.52994 47818.009 47818.009 833.91176 833.91176 Loop time of 173.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.497 ns/day, 48.284 hours/ns, 5.753 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.51 | 173.51 | 173.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037457 | 0.037457 | 0.037457 | 0.0 | 0.02 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.22012 | 0.22012 | 0.22012 | 0.0 | 0.13 Other | | 0.0582 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532356.0 ave 532356 max 532356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532356 Ave neighs/atom = 133.08900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.741561102231, Press = 2.46593453529052 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13863.186 -13863.186 -14013.364 -14013.364 290.52994 290.52994 47818.009 47818.009 833.91176 833.91176 23000 -13855.99 -13855.99 -14007.048 -14007.048 292.23283 292.23283 47896.002 47896.002 -829.94812 -829.94812 Loop time of 167.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.588 hours/ns, 5.962 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.36 | 167.36 | 167.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057253 | 0.057253 | 0.057253 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.28007 | 0.28007 | 0.28007 | 0.0 | 0.17 Other | | 0.01804 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532884.0 ave 532884 max 532884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532884 Ave neighs/atom = 133.22100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731064759926, Press = -0.842396163075858 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13855.99 -13855.99 -14007.048 -14007.048 292.23283 292.23283 47896.002 47896.002 -829.94812 -829.94812 24000 -13860.439 -13860.439 -14010.967 -14010.967 291.20757 291.20757 47800.499 47800.499 1501.4166 1501.4166 Loop time of 172.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 48.006 hours/ns, 5.786 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.42 | 172.42 | 172.42 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056885 | 0.056885 | 0.056885 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.30608 | 0.30608 | 0.30608 | 0.0 | 0.18 Other | | 0.03932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532030.0 ave 532030 max 532030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532030 Ave neighs/atom = 133.00750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746522083234, Press = 3.73465633469199 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13860.439 -13860.439 -14010.967 -14010.967 291.20757 291.20757 47800.499 47800.499 1501.4166 1501.4166 25000 -13861.981 -13861.981 -14012.003 -14012.003 290.22621 290.22621 47896.825 47896.825 -1263.2029 -1263.2029 Loop time of 175.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.491 ns/day, 48.873 hours/ns, 5.684 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.6 | 175.6 | 175.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056652 | 0.056652 | 0.056652 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27223 | 0.27223 | 0.27223 | 0.0 | 0.15 Other | | 0.01768 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532822.0 ave 532822 max 532822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532822 Ave neighs/atom = 133.20550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801282125346, Press = -2.33394159504687 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13861.981 -13861.981 -14012.003 -14012.003 290.22621 290.22621 47896.825 47896.825 -1263.2029 -1263.2029 26000 -13857.63 -13857.63 -14009.556 -14009.556 293.91121 293.91121 47836.652 47836.652 696.86126 696.86126 Loop time of 164.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.526 ns/day, 45.649 hours/ns, 6.085 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164 | 164 | 164 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057248 | 0.057248 | 0.057248 | 0.0 | 0.03 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.25855 | 0.25855 | 0.25855 | 0.0 | 0.16 Other | | 0.01781 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532508.0 ave 532508 max 532508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532508 Ave neighs/atom = 133.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85530904468, Press = 2.52052478375679 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13857.63 -13857.63 -14009.556 -14009.556 293.91121 293.91121 47836.652 47836.652 696.86126 696.86126 27000 -13856.557 -13856.557 -14008.969 -14008.969 294.85045 294.85045 47865.601 47865.601 -85.727325 -85.727325 Loop time of 171.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.628 hours/ns, 5.832 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.14 | 171.14 | 171.14 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07866 | 0.07866 | 0.07866 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.22203 | 0.22203 | 0.22203 | 0.0 | 0.13 Other | | 0.01823 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532476.0 ave 532476 max 532476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532476 Ave neighs/atom = 133.11900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916653790251, Press = -0.83594759378887 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13856.557 -13856.557 -14008.969 -14008.969 294.85045 294.85045 47865.601 47865.601 -85.727325 -85.727325 28000 -13861.361 -13861.361 -14011.645 -14011.645 290.73517 290.73517 47852.829 47852.829 -33.883692 -33.883692 Loop time of 163.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.346 hours/ns, 6.126 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.99 | 162.99 | 162.99 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039721 | 0.039721 | 0.039721 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.19879 | 0.19879 | 0.19879 | 0.0 | 0.12 Other | | 0.01784 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532220.0 ave 532220 max 532220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532220 Ave neighs/atom = 133.05500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951238658833, Press = 1.5803917096828 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13861.361 -13861.361 -14011.645 -14011.645 290.73517 290.73517 47852.829 47852.829 -33.883692 -33.883692 29000 -13857.532 -13857.532 -14011.333 -14011.333 297.53752 297.53752 47852.265 47852.265 107.86062 107.86062 Loop time of 159.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.542 ns/day, 44.256 hours/ns, 6.277 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.01 | 159.01 | 159.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057114 | 0.057114 | 0.057114 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.23965 | 0.23965 | 0.23965 | 0.0 | 0.15 Other | | 0.01795 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532536.0 ave 532536 max 532536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532536 Ave neighs/atom = 133.13400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906999610711, Press = -0.920346637342194 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13857.532 -13857.532 -14011.333 -14011.333 297.53752 297.53752 47852.265 47852.265 107.86062 107.86062 30000 -13865.905 -13865.905 -14014.14 -14014.14 286.77129 286.77129 47870.569 47870.569 -778.99947 -778.99947 Loop time of 162.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.079 hours/ns, 6.162 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.01 | 162.01 | 162.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077205 | 0.077205 | 0.077205 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.17984 | 0.17984 | 0.17984 | 0.0 | 0.11 Other | | 0.01811 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532510.0 ave 532510 max 532510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532510 Ave neighs/atom = 133.12750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847672040603, Press = 2.81830684376538 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13865.905 -13865.905 -14014.14 -14014.14 286.77129 286.77129 47870.569 47870.569 -778.99947 -778.99947 31000 -13858.558 -13858.558 -14009.165 -14009.165 291.35915 291.35915 47777.176 47777.176 2387.0069 2387.0069 Loop time of 163.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.545 hours/ns, 6.099 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.71 | 163.71 | 163.71 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037419 | 0.037419 | 0.037419 | 0.0 | 0.02 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20154 | 0.20154 | 0.20154 | 0.0 | 0.12 Other | | 0.01801 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532612.0 ave 532612 max 532612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532612 Ave neighs/atom = 133.15300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839749139223, Press = -2.93680266681794 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13858.558 -13858.558 -14009.165 -14009.165 291.35915 291.35915 47777.176 47777.176 2387.0069 2387.0069 32000 -13857.183 -13857.183 -14008.579 -14008.579 292.88721 292.88721 47899.267 47899.267 -1053.4954 -1053.4954 Loop time of 166.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.520 ns/day, 46.178 hours/ns, 6.015 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.92 | 165.92 | 165.92 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077301 | 0.077301 | 0.077301 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.22277 | 0.22277 | 0.22277 | 0.0 | 0.13 Other | | 0.01803 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532792.0 ave 532792 max 532792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532792 Ave neighs/atom = 133.19800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844320545064, Press = 1.82161208283492 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13857.183 -13857.183 -14008.579 -14008.579 292.88721 292.88721 47899.267 47899.267 -1053.4954 -1053.4954 33000 -13857.098 -13857.098 -14010.397 -14010.397 296.56583 296.56583 47829.361 47829.361 844.56183 844.56183 Loop time of 161.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.792 hours/ns, 6.201 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.95 | 160.95 | 160.95 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077211 | 0.077211 | 0.077211 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.21087 | 0.21087 | 0.21087 | 0.0 | 0.13 Other | | 0.01795 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532138.0 ave 532138 max 532138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532138 Ave neighs/atom = 133.03450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940215254605, Press = -0.222617729066415 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13857.098 -13857.098 -14010.397 -14010.397 296.56583 296.56583 47829.361 47829.361 844.56183 844.56183 34000 -13857.493 -13857.493 -14010.501 -14010.501 296.00435 296.00435 47887.934 47887.934 -827.84096 -827.84096 Loop time of 161.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.534 ns/day, 44.963 hours/ns, 6.178 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 | 161.56 | 161.56 | 161.56 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.02 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 0.15 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532738.0 ave 532738 max 532738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532738 Ave neighs/atom = 133.18450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941058948244, Press = 1.44188144594077 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13857.493 -13857.493 -14010.501 -14010.501 296.00435 296.00435 47887.934 47887.934 -827.84096 -827.84096 35000 -13861.592 -13861.592 -14009.431 -14009.431 286.00483 286.00483 47794.99 47794.99 1848.5332 1848.5332 Loop time of 161.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.535 ns/day, 44.894 hours/ns, 6.187 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.24 | 161.24 | 161.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076902 | 0.076902 | 0.076902 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.25748 | 0.25748 | 0.25748 | 0.0 | 0.16 Other | | 0.04811 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532278.0 ave 532278 max 532278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532278 Ave neighs/atom = 133.06950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885333107964, Press = 0.0422718148159947 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13861.592 -13861.592 -14009.431 -14009.431 286.00483 286.00483 47794.99 47794.99 1848.5332 1848.5332 36000 -13859.225 -13859.225 -14011.52 -14011.52 294.6257 294.6257 47941.44 47941.44 -2464.8071 -2464.8071 Loop time of 157.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.549 ns/day, 43.749 hours/ns, 6.349 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.15 | 157.15 | 157.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077312 | 0.077312 | 0.077312 | 0.0 | 0.05 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.23255 | 0.23255 | 0.23255 | 0.0 | 0.15 Other | | 0.03807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532962.0 ave 532962 max 532962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532962 Ave neighs/atom = 133.24050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905808239085, Press = 0.908490704111634 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13859.225 -13859.225 -14011.52 -14011.52 294.6257 294.6257 47941.44 47941.44 -2464.8071 -2464.8071 37000 -13855.454 -13855.454 -14007.407 -14007.407 293.96314 293.96314 47807.484 47807.484 1807.4416 1807.4416 Loop time of 160.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.537 ns/day, 44.713 hours/ns, 6.212 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.71 | 160.71 | 160.71 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037143 | 0.037143 | 0.037143 | 0.0 | 0.02 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.11 Other | | 0.03835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532118.0 ave 532118 max 532118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532118 Ave neighs/atom = 133.02950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883211809465, Press = 0.607106589106238 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13855.454 -13855.454 -14007.407 -14007.407 293.96314 293.96314 47807.484 47807.484 1807.4416 1807.4416 38000 -13861.645 -13861.645 -14011.698 -14011.698 290.28679 290.28679 47871.601 47871.601 -520.99746 -520.99746 Loop time of 163.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.395 hours/ns, 6.119 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 | 163.14 | 163.14 | 163.14 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056945 | 0.056945 | 0.056945 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.20934 | 0.20934 | 0.20934 | 0.0 | 0.13 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532624.0 ave 532624 max 532624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532624 Ave neighs/atom = 133.15600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884468989205, Press = 0.558280500995154 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13861.645 -13861.645 -14011.698 -14011.698 290.28679 290.28679 47871.601 47871.601 -520.99746 -520.99746 39000 -13860.92 -13860.92 -14011.24 -14011.24 290.80466 290.80466 47825.748 47825.748 846.51271 846.51271 Loop time of 162.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 45.026 hours/ns, 6.169 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 | 161.78 | 161.78 | 161.78 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097251 | 0.097251 | 0.097251 | 0.0 | 0.06 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.17913 | 0.17913 | 0.17913 | 0.0 | 0.11 Other | | 0.03797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532442.0 ave 532442 max 532442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532442 Ave neighs/atom = 133.11050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924037857926, Press = 0.522330591338407 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13860.92 -13860.92 -14011.24 -14011.24 290.80466 290.80466 47825.748 47825.748 846.51271 846.51271 40000 -13855.947 -13855.947 -14007.253 -14007.253 292.71063 292.71063 47903.502 47903.502 -1010.4096 -1010.4096 Loop time of 160.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.537 ns/day, 44.694 hours/ns, 6.215 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.57 | 160.57 | 160.57 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056124 | 0.056124 | 0.056124 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.25231 | 0.25231 | 0.25231 | 0.0 | 0.16 Other | | 0.01782 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532748.0 ave 532748 max 532748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532748 Ave neighs/atom = 133.18700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953930231208, Press = 0.346409745390884 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13855.947 -13855.947 -14007.253 -14007.253 292.71063 292.71063 47903.502 47903.502 -1010.4096 -1010.4096 41000 -13862.977 -13862.977 -14014.327 -14014.327 292.79639 292.79639 47764.892 47764.892 2308.6618 2308.6618 Loop time of 168.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.716 hours/ns, 5.946 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.9 | 167.9 | 167.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037342 | 0.037342 | 0.037342 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.21908 | 0.21908 | 0.21908 | 0.0 | 0.13 Other | | 0.01801 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532040.0 ave 532040 max 532040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532040 Ave neighs/atom = 133.01000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939799284126, Press = 0.932293530896774 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13862.977 -13862.977 -14014.327 -14014.327 292.79639 292.79639 47764.892 47764.892 2308.6618 2308.6618 42000 -13857.411 -13857.411 -14011.233 -14011.233 297.57859 297.57859 47983.111 47983.111 -3565.8032 -3565.8032 Loop time of 160.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.539 ns/day, 44.552 hours/ns, 6.235 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.11 | 160.11 | 160.11 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037193 | 0.037193 | 0.037193 | 0.0 | 0.02 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.21936 | 0.21936 | 0.21936 | 0.0 | 0.14 Other | | 0.01916 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533020.0 ave 533020 max 533020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533020 Ave neighs/atom = 133.25500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920677344329, Press = -0.565475372083354 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13857.411 -13857.411 -14011.233 -14011.233 297.57859 297.57859 47983.111 47983.111 -3565.8032 -3565.8032 43000 -13853.041 -13853.041 -14008.803 -14008.803 301.3323 301.3323 47825.768 47825.768 1170.5913 1170.5913 Loop time of 163.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.428 hours/ns, 6.115 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.25 | 163.25 | 163.25 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076884 | 0.076884 | 0.076884 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.19963 | 0.19963 | 0.19963 | 0.0 | 0.12 Other | | 0.01794 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532108.0 ave 532108 max 532108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532108 Ave neighs/atom = 133.02700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937836447512, Press = 1.34465011287449 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13853.041 -13853.041 -14008.803 -14008.803 301.3323 301.3323 47825.768 47825.768 1170.5913 1170.5913 44000 -13861.305 -13861.305 -14011.55 -14011.992.894 332.81671 332.81671 48014.664 48014.664 -2435.2808 -2435.2808 Loop time of 154.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.558 ns/day, 43.037 hours/ns, 6.454 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.62 | 154.62 | 154.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077322 | 0.077322 | 0.077322 | 0.0 | 0.05 Output | 6.36e-05 | 6.36e-05 | 6.36e-05 | 0.0 | 0.00 Modify | 0.19847 | 0.19847 | 0.19847 | 0.0 | 0.13 Other | | 0.0379 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530562.0 ave 530562 max 530562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530562 Ave neighs/atom = 132.64050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510764834566, Press = -1.15731352977005 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13820.858 -13820.858 -13992.894 -13992.894 332.81671 332.81671 48014.664 48014.664 -2435.2808 -2435.2808 45000 -13814.345 -13814.345 -13987.879 -13987.879 335.713 335.713 47952.238 47952.238 -126.17548 -126.17548 Loop time of 140.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.962 hours/ns, 7.129 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.93 | 139.93 | 139.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057514 | 0.057514 | 0.057514 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.2391 | 0.2391 | 0.2391 | 0.0 | 0.17 Other | | 0.03882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530456.0 ave 530456 max 530456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530456 Ave neighs/atom = 132.61400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.545071709848, Press = -1.43170450851621 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13814.345 -13814.345 -13987.879 -13987.879 335.713 335.713 47952.238 47952.238 -126.17548 -126.17548 46000 -13821.444 -13821.444 -13993.094 -13993.094 332.06835 332.06835 47903.926 47903.926 756.73103 756.73103 Loop time of 136.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.947 hours/ns, 7.320 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.37 | 136.37 | 136.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037706 | 0.037706 | 0.037706 | 0.0 | 0.03 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.12 Other | | 0.03789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530786.0 ave 530786 max 530786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530786 Ave neighs/atom = 132.69650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.568446746105, Press = -0.233060330057356 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13821.444 -13821.444 -13993.094 -13993.094 332.06835 332.06835 47903.926 47903.926 756.73103 756.73103 47000 -13820.344 -13820.344 -13993.24 -13993.24 334.4795 334.4795 47926.048 47926.048 151.91529 151.91529 Loop time of 134.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.485 hours/ns, 7.410 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.67 | 134.67 | 134.67 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037437 | 0.037437 | 0.037437 | 0.0 | 0.03 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.21922 | 0.21922 | 0.21922 | 0.0 | 0.16 Other | | 0.02537 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531196.0 ave 531196 max 531196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531196 Ave neighs/atom = 132.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.540896598427, Press = 0.13842332656853 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13820.344 -13820.344 -13993.24 -13993.24 334.4795 334.4795 47926.048 47926.048 151.91529 151.91529 48000 -13817.406 -13817.406 -13991.418 -13991.418 336.63707 336.63707 47948.353 47948.353 -348.27679 -348.27679 Loop time of 138.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.341 hours/ns, 7.245 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.77 | 137.77 | 137.77 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037045 | 0.037045 | 0.037045 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20355 | 0.20355 | 0.20355 | 0.0 | 0.15 Other | | 0.01773 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531116.0 ave 531116 max 531116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531116 Ave neighs/atom = 132.77900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483761593954, Press = 0.389663114452966 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13817.406 -13817.406 -13991.418 -13991.418 336.63707 336.63707 47948.353 47948.353 -348.27679 -348.27679 49000 -13820.438 -13820.438 -13992.914 -13992.914 333.66624 333.66624 48009.285 48009.285 -2221.2584 -2221.2584 Loop time of 133.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.087 hours/ns, 7.490 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.28 | 133.28 | 133.28 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057597 | 0.057597 | 0.057597 | 0.0 | 0.04 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.12 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530738.0 ave 530738 max 530738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530738 Ave neighs/atom = 132.68450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482728614352, Press = 0.0303997926925994 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13820.438 -13820.438 -13992.914 -13992.914 333.66624 333.66624 48009.285 48009.285 -2221.2584 -2221.2584 50000 -13819.991 -13819.991 -13989.55 -13989.55 328.02266 328.02266 47973.035 47973.035 -915.64999 -915.64999 Loop time of 133.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.204 hours/ns, 7.466 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.64 | 133.64 | 133.64 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05771 | 0.05771 | 0.05771 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.21951 | 0.21951 | 0.21951 | 0.0 | 0.16 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530564.0 ave 530564 max 530564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530564 Ave neighs/atom = 132.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460690517301, Press = -1.39656739018283 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13819.991 -13819.991 -13989.55 -13989.55 328.02266 328.02266 47973.035 47973.035 -915.64999 -915.64999 51000 -13823.84 -13823.84 -13990.01 -13990.01 321.46707 321.46707 47896.017 47896.017 1158.4904 1158.4904 Loop time of 135.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.609 hours/ns, 7.386 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.16 | 135.16 | 135.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037497 | 0.037497 | 0.037497 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.17945 | 0.17945 | 0.17945 | 0.0 | 0.13 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530698.0 ave 530698 max 530698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530698 Ave neighs/atom = 132.67450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461187274395, Press = -0.84218767588767 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13823.84 -13823.84 -13990.01 -13990.01 321.46707 321.46707 47896.017 47896.017 1158.4904 1158.4904 52000 -13818.185 -13818.185 -13990.178 -13990.178 332.73269 332.73269 47912.296 47912.296 791.03186 791.03186 Loop time of 138.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.605 hours/ns, 7.195 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.73 | 138.73 | 138.73 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057609 | 0.057609 | 0.057609 | 0.0 | 0.04 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.12 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531054.0 ave 531054 max 531054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531054 Ave neighs/atom = 132.76350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407735454441, Press = 0.132248739004608 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13818.185 -13818.185 -13990.178 -13990.178 332.73269 332.73269 47912.296 47912.296 791.03186 791.03186 53000 -13821.775 -13821.775 -13993.716 -13993.716 332.63196 332.63196 47934.234 47934.234 -200.63475 -200.63475 Loop time of 139.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.811 hours/ns, 7.157 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.5 | 139.5 | 139.5 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037107 | 0.037107 | 0.037107 | 0.0 | 0.03 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.12 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530740.0 ave 530740 max 530740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530740 Ave neighs/atom = 132.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378153456516, Press = 0.591992557708727 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13821.775 -13821.775 -13993.716 -13993.716 332.63196 332.63196 47934.234 47934.234 -200.63475 -200.63475 54000 -13814.757 -13814.757 -13987.624 -13987.624 334.42364 334.42364 47953.797 47953.797 -180.82166 -180.82166 Loop time of 139.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.724 hours/ns, 7.173 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.17 | 139.17 | 139.17 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.13 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530844.0 ave 530844 max 530844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530844 Ave neighs/atom = 132.71100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347602557711, Press = 0.398976778425445 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13814.757 -13814.757 -13987.624 -13987.624 334.42364 334.42364 47953.797 47953.797 -180.82166 -180.82166 55000 -13821.778 -13821.778 -13992.82 -13992.82 330.89204 330.89204 47964.18 47964.18 -1030.311 -1030.311 Loop time of 133.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.013 hours/ns, 7.505 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.03 | 133.03 | 133.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036927 | 0.036927 | 0.036927 | 0.0 | 0.03 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 0.12 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530562.0 ave 530562 max 530562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530562 Ave neighs/atom = 132.64050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383579659637, Press = 0.265357347455209 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13821.778 -13821.778 -13992.82 -13992.82 330.89204 330.89204 47964.18 47964.18 -1030.311 -1030.311 56000 -13815.309 -13815.309 -13985.847 -13985.847 329.91709 329.91709 48014.975 48014.975 -1804.4539 -1804.4539 Loop time of 135.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.669 hours/ns, 7.374 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.34 | 135.34 | 135.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056703 | 0.056703 | 0.056703 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.17915 | 0.17915 | 0.17915 | 0.0 | 0.13 Other | | 0.03798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530582.0 ave 530582 max 530582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530582 Ave neighs/atom = 132.64550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382076072664, Press = -0.75701034735673 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13815.309 -13815.309 -13985.847 -13985.847 329.91709 329.91709 48014.975 48014.975 -1804.4539 -1804.4539 57000 -13823.864 -13823.864 -13994.485 -13994.485 330.07723 330.07723 47928.082 47928.082 -140.91738 -140.91738 Loop time of 135.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.514 hours/ns, 7.405 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.78 | 134.78 | 134.78 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036582 | 0.036582 | 0.036582 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.21964 | 0.21964 | 0.21964 | 0.0 | 0.16 Other | | 0.01794 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529938.0 ave 529938 max 529938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529938 Ave neighs/atom = 132.48450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36547349325, Press = -1.39693033617464 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13823.864 -13823.864 -13994.485 -13994.485 330.07723 330.07723 47928.082 47928.082 -140.91738 -140.91738 58000 -13815.982 -13815.982 -13988.641 -13988.641 334.02042 334.02042 47892.505 47892.505 1503.1902 1503.1902 Loop time of 137.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.243 hours/ns, 7.263 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.41 | 137.41 | 137.41 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036477 | 0.036477 | 0.036477 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21106 | 0.21106 | 0.21106 | 0.0 | 0.15 Other | | 0.01772 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531060.0 ave 531060 max 531060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531060 Ave neighs/atom = 132.76500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.333581712316, Press = -0.308618258139461 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13815.982 -13815.982 -13988.641 -13988.641 334.02042 334.02042 47892.505 47892.505 1503.1902 1503.1902 59000 -13822.268 -13822.268 -13994.657 -13994.657 333.49916 333.49916 47905.222 47905.222 556.66556 556.66556 Loop time of 131.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.591 hours/ns, 7.591 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.45 | 131.45 | 131.45 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036694 | 0.036694 | 0.036694 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.21845 | 0.21845 | 0.21845 | 0.0 | 0.17 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848.00 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530808.0 ave 530808 max 530808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530808 Ave neighs/atom = 132.70200 Neighbor list builds = 0 Dangerous builds = 0 47939.2142229421 LAMMPS calculation completed