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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47175.6305927869 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47175.631 47175.631 3430.9036 3430.9036 1000 -13843.211 -13843.211 -14003.047 -14003.047 309.21216 309.21216 47829.723 47829.723 2400.5555 2400.5555 Loop time of 82.7153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.976 hours/ns, 12.090 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.392 | 82.392 | 82.392 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058092 | 0.058092 | 0.058092 | 0.0 | 0.07 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.24634 | 0.24634 | 0.24634 | 0.0 | 0.30 Other | | 0.01866 | | | 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13843.211 -13843.211 -14003.047 -14003.047 309.21216 309.21216 47829.723 47829.723 2400.5555 2400.5555 2000 -13862.499 -13862.499 -14004.076 -14004.076 273.89072 273.89072 47886.537 47886.537 -715.59251 -715.59251 Loop time of 90.8187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.227 hours/ns, 11.011 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 | 90.441 | 90.441 | 90.441 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071153 | 0.071153 | 0.071153 | 0.0 | 0.08 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.26733 | 0.26733 | 0.26733 | 0.0 | 0.29 Other | | 0.03894 | | | 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: 343670.0 ave 343670 max 343670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343670 Ave neighs/atom = 85.917500 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13862.499 -13862.499 -14004.076 -14004.076 273.89072 273.89072 47886.537 47886.537 -715.59251 -715.59251 3000 -13850.114 -13850.114 -14003.292 -14003.292 296.33272 296.33272 47881.957 47881.957 -55.170957 -55.170957 Loop time of 79.936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.204 hours/ns, 12.510 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 | 79.636 | 79.636 | 79.636 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044601 | 0.044601 | 0.044601 | 0.0 | 0.06 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.23688 | 0.23688 | 0.23688 | 0.0 | 0.30 Other | | 0.01863 | | | 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: 343694.0 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.923500 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13850.114 -13850.114 -14003.292 -14003.292 296.33272 296.33272 47881.957 47881.957 -55.170957 -55.170957 4000 -13862.127 -13862.127 -14009.409 -14009.409 284.92716 284.92716 47820.717 47820.717 1379.6995 1379.6995 Loop time of 86.8212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.117 hours/ns, 11.518 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.468 | 86.468 | 86.468 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044831 | 0.044831 | 0.044831 | 0.0 | 0.05 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.28973 | 0.28973 | 0.28973 | 0.0 | 0.33 Other | | 0.01897 | | | 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: 343564.0 ave 343564 max 343564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343564 Ave neighs/atom = 85.891000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13862.127 -13862.127 -14009.409 -14009.409 28450964 304.50964 47872.782 47872.782 1030.1584 1030.1584 5000 -13828.059 -13828.059 -13994.18 -13994.18 321.37269 321.37269 47961.075 47961.075 -1984.9969 -1984.9969 Loop time of 85.5021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.751 hours/ns, 11.696 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.219 | 85.219 | 85.219 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05804 | 0.05804 | 0.05804 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20502 | 0.20502 | 0.20502 | 0.0 | 0.24 Other | | 0.01971 | | | 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: 343716.0 ave 343716 max 343716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343716 Ave neighs/atom = 85.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 320.894106896884, Press = 587.947295240623 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13828.059 -13828.059 -13994.18 -13994.18 321.37269 321.37269 47961.075 47961.075 -1984.9969 -1984.9969 6000 -13836.957 -13836.957 -13994.811 -13994.811 305.38062 305.38062 47895.833 47895.833 761.21469 761.21469 Loop time of 83.9701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.325 hours/ns, 11.909 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 | 83.632 | 83.632 | 83.632 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038248 | 0.038248 | 0.038248 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.2812 | 0.2812 | 0.2812 | 0.0 | 0.33 Other | | 0.01902 | | | 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: 343638.0 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.909500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.252991861552, Press = 93.2200019893995 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13836.957 -13836.957 -13994.811 -13994.811 305.38062 305.38062 47895.833 47895.833 761.21469 761.21469 7000 -13832.801 -13832.801 -13997.749 -13997.749 319.10265 319.10265 47864.286 47864.286 1988.396 1988.396 Loop time of 87.3565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.266 hours/ns, 11.447 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.075 | 87.075 | 87.075 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05804 | 0.05804 | 0.05804 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.20435 | 0.20435 | 0.20435 | 0.0 | 0.23 Other | | 0.01902 | | | 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: 343754.0 ave 343754 max 343754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343754 Ave neighs/atom = 85.938500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468386443856, Press = 21.280889203383 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13832.801 -13832.801 -13997.749 -13997.749 319.10265 319.10265 47864.286 47864.286 1988.396 1988.396 8000 -13840.875 -13840.875 -13997.138 -13997.138 302.30161 302.30161 47903.952 47903.952 -3.8531757 -3.8531757 Loop time of 80.2379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.288 hours/ns, 12.463 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.934 | 79.934 | 79.934 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059954 | 0.059954 | 0.059954 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22527 | 0.22527 | 0.22527 | 0.0 | 0.28 Other | | 0.01897 | | | 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: 343688.0 ave 343688 max 343688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343688 Ave neighs/atom = 85.922000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.061670291527, Press = 21.1367776526792 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13840.875 -13840.875 -13997.138 -13997.138 302.30161 302.30161 47903.952 47903.952 -3.8531757 -3.8531757 9000 -13832.463 -13832.463 -13995.044 -13995.044 314.5239 314.5239 47932.552 47932.552 -778.63175 -778.63175 Loop time of 90.3643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.101 hours/ns, 11.066 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.001 | 90.001 | 90.001 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078367 | 0.078367 | 0.078367 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.26509 | 0.26509 | 0.26509 | 0.0 | 0.29 Other | | 0.01946 | | | 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 51 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: 343756.0 ave 343756 max 343756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343756 Ave neighs/atom = 85.939000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883362807426, Press = 12.3265330295261 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13853.789 -13853.789 -14007.12 -14007.12 296.6301 296.6301 47878.835 47878.835 -689.86428 -689.86428 10000 -13860.03 -13860.03 -14009.223 -14009.223 288.62555 288.62555 47871.968 47871.968 -785.52127 -785.52127 Loop time of 82.8174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.005 hours/ns, 12.075 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 | 82.45 | 82.45 | 82.45 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093589 | 0.093589 | 0.093589 | 0.0 | 0.11 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25469 | 0.25469 | 0.25469 | 0.0 | 0.31 Other | | 0.01946 | | | 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: 343718.0 ave 343718 max 343718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343718 Ave neighs/atom = 85.929500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685705381853, Press = 12.7812425048571 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13860.03 -13860.03 -14009.223 -14009.223 288.62555 288.62555 47871.968 47871.968 -785.52127 -785.52127 11000 -13857.066 -13857.066 -14006.682 -14006.682 289.44179 289.44179 47897.952 47897.952 -1430.1459 -1430.1459 Loop time of 81.7757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.715 hours/ns, 12.229 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.502 | 81.502 | 81.502 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04298 | 0.04298 | 0.04298 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.21207 | 0.21207 | 0.21207 | 0.0 | 0.26 Other | | 0.0188 | | | 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: 343698.0 ave 343698 max 343698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343698 Ave neighs/atom = 85.924500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762479747713, Press = 13.0854423013764 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13857.066 -13857.066 -14006.682 -14006.682 289.44179 289.44179 47897.952 47897.952 -1430.1459 -1430.1459 12000 -13856.828 -13856.828 -14005.368 -14005.368 287.36076 287.36076 47908.765 47908.765 -1769.0658 -1769.0658 Loop time of 78.9866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.941 hours/ns, 12.660 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.749 | 78.749 | 78.749 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057691 | 0.057691 | 0.057691 | 0.0 | 0.07 Output | 5.79e-05 | 5.79e-05 | 5.79e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.20 Other | | 0.01859 | | | 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: 343614.0 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.903500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950145008493, Press = 5.29305833828983 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13856.828 -13856.828 -14005.368 -14005.368 287.36076 287.36076 47908.765 47908.765 -1769.0658 -1769.0658 13000 -13857.311 -13857.311 -14007.767 -14007.767 291.06661 291.06661 47902.399 47902.399 -1935.4398 -1935.4398 Loop time of 78.6094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.836 hours/ns, 12.721 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.335 | 78.335 | 78.335 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037829 | 0.037829 | 0.037829 | 0.0 | 0.05 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.21789 | 0.21789 | 0.21789 | 0.0 | 0.28 Other | | 0.0186 | | | 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: 343648.0 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.008763161711, Press = 5.15215121650111 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13857.311 -13857.311 -14007.767 -14007.767 291.06661 291.06661 47902.399 47902.399 -1935.4398 -1935.4398 14000 -13850.729 -13850.729 -14001.913 -14001.913 292.47605 292.47605 47893.781 47893.781 -469.62154 -469.62154 Loop time of 75.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.991 hours/ns, 13.233 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.266 | 75.266 | 75.266 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037622 | 0.037622 | 0.037622 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.32 Other | | 0.01848 | | | 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: 343718.0 ave 343718 max 343718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343718 Ave neighs/atom = 85.929500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920398620987, Press = 4.97279805211819 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13850.729 -13850.729 -14001.913 -14001.913 292.47605 292.47605 47893.781 47893.781 -469.62154 -469.62154 15000 -13856.285 -13856.285 -14006.484 -14006.484 290.5716 290.5716 47829.635 47829.635 1504.8448 1504.8448 Loop time of 75.0114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.836 hours/ns, 13.331 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.736 | 74.736 | 74.736 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048067 | 0.048067 | 0.048067 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20852 | 0.20852 | 0.20852 | 0.0 | 0.28 Other | | 0.01864 | | | 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: 343620.0 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957709204921, Press = 3.3729275887506 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13856.285 -13856.285 -14006.484 -14006.484 290.5716 290.5716 47829.635 47829.635 1504.8448 1504.8448 16000 -13855.616 -13855.616 -14008.104 -14008.104 294.99849 294.99849 47858.139 47858.139 115.12624 115.12624 Loop time of 73.3827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.384 hours/ns, 13.627 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.084 | 73.084 | 73.084 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057688 | 0.057688 | 0.057688 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 0.27 Other | | 0.03898 | | | 0.05 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: 343850.0 ave 343850 max 343850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343850 Ave neighs/atom = 85.962500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.004511221079, Press = 2.35240744816436 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13855.616 -13855.616 -14008.104 -14008.104 294.99849 294.99849 47858.139 47858.139 115.12624 115.12624 17000 -13854.934 -13854.934 -14004.84 -14004.84 290.00301 290.00301 47873.75 47873.75 -22.252728 -22.252728 Loop time of 74.0034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.557 hours/ns, 13.513 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.683 | 73.683 | 73.683 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037839 | 0.037839 | 0.037839 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.22412 | 0.22412 | 0.22412 | 0.0 | 0.30 Other | | 0.05864 | | | 0.08 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: 343692.0 ave 343692 max 343692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343692 Ave neighs/atom = 85.923000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949590539149, Press = 1.23135418142332 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13854.934 -13854.934 -14004.84 -14004.84 290.00301 290.00301 47873.75 47873.75 -22.252728 -22.252728 18000 -13856.025 -13856.025 -14004.409 -14004.409 287.05992 287.05992 47885.127 47885.127 -481.18579 -481.18579 Loop time of 76.2796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.189 hours/ns, 13.110 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.018 | 76.018 | 76.018 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058357 | 0.058357 | 0.058357 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18481 | 0.18481 | 0.18481 | 0.0 | 0.24 Other | | 0.01863 | | | 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: 343688.0 ave 343688 max 343688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343688 Ave neighs/atom = 85.922000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916503731937, Press = 3.67103109484877 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13856.025 -13856.025 -14004.409 -14004.409 287.05992 287.05992 47885.127 47885.127 -481.18579 -481.18579 19000 -13852.449 -13852.449 -14003.988 -14003.988 293.16229 293.16229 47896.875 47896.875 -954.98933 -954.98933 Loop time of 70.6704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.631 hours/ns, 14.150 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.444 | 70.444 | 70.444 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038602 | 0.038602 | 0.038602 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.1694 | 0.1694 | 0.1694 | 0.0 | 0.24 Other | | 0.01868 | | | 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: 343654.0 ave 343654 max 343654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343654 Ave neighs/atom = 85.913500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94099191361, Press = 1.44852410275025 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13852.449 -13852.449 -14003.988 -14003.988 293.16229 293.16229 47896.875 47896.875 -954.98933 -954.98933 20000 -13856.598 -13856.598 -14008.715 -14008.715 294.28153 294.28153 47897.433 47897.433 -1894.1123 -1894.1123 Loop time of 69.4498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.292 hours/ns, 14.399 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.135 | 69.135 | 69.135 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037624 | 0.037624 | 0.037624 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.25857 | 0.25857 | 0.25857 | 0.0 | 0.37 Other | | 0.01853 | | | 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: 343686.0 ave 343686 max 343686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343686 Ave neighs/atom = 85.921500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.970021525494, Press = 2.25523847998828 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13856.598 -13856.598 -14008.715 -14008.715 294.28153 294.28153 47897.433 47897.433 -1894.1123 -1894.1123 21000 -13853.788 -13853.788 -14005.345 -14005.345 293.19723 293.19723 47900.193 47900.193 -1301.2469 -1301.2469 Loop time of 69.656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.349 hours/ns, 14.356 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.372 | 69.372 | 69.372 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041244 | 0.041244 | 0.041244 | 0.0 | 0.06 Output | 5.78e-05 | 5.78e-05 | 5.78e-05 | 0.0 | 0.00 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 0.32 Other | | 0.01875 | | | 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: 343650.0 ave 343650 max 343650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343650 Ave neighs/atom = 85.912500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.99092724449, Press = 4.57379288497903 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13853.788 -13853.788 -14005.345 -14005.345 293.19723 293.19723 47900.193 47900.193 -1301.2469 -1301.2469 22000 -13854.483 -13854.483 -14005.331 -14005.331 291.82553 291.82553 47878.188 47878.188 -473.13533 -473.13533 Loop time of 64.7311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.981 hours/ns, 15.449 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.513 | 64.513 | 64.513 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037508 | 0.037508 | 0.037508 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1626 | 0.1626 | 0.1626 | 0.0 | 0.25 Other | | 0.0185 | | | 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: 343642.0 ave 343642 max 343642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343642 Ave neighs/atom = 85.910500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981032077593, Press = 3.99803703829999 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13854.483 -13854.483 -14005.331 -14005.331 291.82553 291.82553 47878.188 47878.188 -473.13533 -473.13533 23000 -13854.85 -13854.85 -14007.593 -14007.593 295.49168 295.49168 47894.737 47894.737 -1451.2296 -1451.2296 Loop time of 66.7505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.542 hours/ns, 14.981 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.434 | 66.434 | 66.434 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057868 | 0.057868 | 0.057868 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.23964 | 0.23964 | 0.23964 | 0.0 | 0.36 Other | | 0.01862 | | | 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: 343638.0 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.909500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981584484517, Press = 3.89724059642087 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13854.85 -13854.85 -14007.593 -14007.593 295.49168 295.49168 47894.737 47894.737 -1451.2296 -1451.2296 24000 -13855.334 -13855.334 -14006.928 -14006.928 293.26878 293.26878 47899.259 47899.259 -1572.5957 -1572.5957 Loop time of 65.2199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.117 hours/ns, 15.333 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.966 | 64.966 | 64.966 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038053 | 0.038053 | 0.038053 | 0.0 | 0.06 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.19758 | 0.19758 | 0.19758 | 0.0 | 0.30 Other | | 0.01858 | | | 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: 343614.0 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.903500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9481969518, Press = 6.2502724091759 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13855.334 -13855.334 -14006.928 -14006.928 293.26878 293.26878 47899.259 47899.259 -1572.5957 -1572.5957 25000 -13858.305 -13858.305 -14008.823 -14008.823 291.18749 291.18749 47876.072 47876.072 -826.31207 -826.31207 Loop time of 60.1216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.700 hours/ns, 16.633 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.904 | 59.904 | 59.904 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037377 | 0.037377 | 0.037377 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.27 Other | | 0.01834 | | | 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: 343640.0 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966557656431, Press = 3.60635341598391 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13858.305 -13858.305 -14008.823 -14008.823 291.18749 291.18749 47876.072 47876.072 -826.31207 -826.31207 26000 -13852.916 -13852.916 -14005.909 -14005.909 295.97441 295.97441 47823.265 47823.265 2194.1308 2194.1308 Loop time of 61.8997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.194 hours/ns, 16.155 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.67 | 61.67 | 61.67 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043337 | 0.043337 | 0.043337 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16773 | 0.16773 | 0.16773 | 0.0 | 0.27 Other | | 0.01844 | | | 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: 343712.0 ave 343712 max 343712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343712 Ave neighs/atom = 85.928000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969565192475, Press = 3.60759615278941 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13852.916 -13852.916 -14005.909 -14005.909 295.97441 295.97441 47823.265 47823.265 2194.1308 2194.1308 27000 -13858.501 -13858.501 -14007.769 -14007.769 288.76953 288.76953 47817.568 47817.568 2044.9896 2044.9896 Loop time of 62.1417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.262 hours/ns, 16.092 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.9 | 61.9 | 61.9 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038011 | 0.038011 | 0.038011 | 0.0 | 0.06 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.18546 | 0.18546 | 0.18546 | 0.0 | 0.30 Other | | 0.01851 | | | 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: 343840.0 ave 343840 max 343840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343840 Ave neighs/atom = 85.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968242215683, Press = 2.34878416976316 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13858.501 -13858.501 -14007.769 -14007.769 288.76953 288.76953 47817.568 47817.568 2044.9896 2044.9896 28000 -13853.2 -13853.2 -14005.418 -14005.418 294.47572 294.47572 47867.278 47867.278 232.76269 232.76269 Loop time of 60.2477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.735 hours/ns, 16.598 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.988 | 59.988 | 59.988 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05801 | 0.05801 | 0.05801 | 0.0 | 0.10 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.18256 | 0.18256 | 0.18256 | 0.0 | 0.30 Other | | 0.01874 | | | 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: 343778.0 ave 343778 max 343778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343778 Ave neighs/atom = 85.944500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941605742976, Press = 2.09040647420408 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13853.2 -13853.2 -14005.418 -14005.418 294.47572 294.47572 47867.278 47867.278 232.76269 232.76269 29000 -13856.161 -13856.161 -14006.765 -14006.765 291.35302 291.35302 47823.197 47823.197 1896.3945 1896.3945 Loop time of 60.5377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.816 hours/ns, 16.519 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.317 | 60.317 | 60.317 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038054 | 0.038054 | 0.038054 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 0.27 Other | | 0.01854 | | | 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: 343698.0 ave 343698 max 343698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343698 Ave neighs/atom = 85.924500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906396218414, Press = 0.422873125326094 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13856.161 -13856.161 -14006.765 -14006.765 291.35302 291.35302 47823.197 47823.197 1896.3945 1896.3945 30000 -13856.865 -13856.865 -14007.357 -14007.357 291.13753 291.13753 47819.401 47819.401 2011.3993 2011.3993 Loop time of 58.8018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.334 hours/ns, 17.006 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.577 | 58.577 | 58.577 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037645 | 0.037645 | 0.037645 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.169 | 0.169 | 0.169 | 0.0 | 0.29 Other | | 0.01839 | | | 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: 343694.0 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.923500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944462214713, Press = 0.216432714986127 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13856.865 -13856.865 -14007.357 -14007.357 291.13753 291.13753 47819.401 47819.401 2011.3993 2011.3993 31000 -13853.236 -13853.236 -14006.96 -14006.96 297.39023 297.39023 47834.482 47834.482 1440.6476 1440.6476 Loop time of 58.2833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.190 hours/ns, 17.158 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.045 | 58.045 | 58.045 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037808 | 0.037808 | 0.037808 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18163 | 0.18163 | 0.18163 | 0.0 | 0.31 Other | | 0.01862 | | | 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: 343758.0 ave 343758 max 343758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343758 Ave neighs/atom = 85.939500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.986207792525, Press = 0.243562604676844 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13853.236 -13853.236 -14006.96 -14006.96 297.39023 297.39023 47834.482 47834.482 1440.6476 1440.6476 32000 -13857.445 -13857.445 -14008.251 -14008.251 291.74407 291.74407 47848.4 47848.4 479.50906 479.50906 Loop time of 56.2869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.635 hours/ns, 17.766 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 | 56.069 | 56.069 | 56.069 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037571 | 0.037571 | 0.037571 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.29 Other | | 0.01851 | | | 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: 343760.0 ave 343760 max 343760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343760 Ave neighs/atom = 85.940000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995821118643, Press = -0.290065988324066 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13857.445 -13857.445 -14008.251 -14008.251 291.74407 291.74407 47848.4 47848.4 479.50906 479.50906 33000 -13851.998 -13851.998 -14004.885 -14004.885 295.77003 295.77003 47884.898 47884.898 -537.37051 -537.37051 Loop time of 58.1541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.154 hours/ns, 17.196 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.929 | 57.929 | 57.929 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040375 | 0.040375 | 0.040375 | 0.0 | 0.07 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.16568 | 0.16568 | 0.16568 | 0.0 | 0.28 Other | | 0.01944 | | | 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: 343734.0 ave 343734 max 343734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343734 Ave neighs/atom = 85.933500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003844610067, Press = -1.06026896806783 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13851.998 -13851.998 -14004.885 -14004.885 295.77003 295.77003 47884.898 47884.898 -537.37051 -537.37051 34000 -13857.242 -13857.242 -14007.269 -14007.269 290.23744 290.23744 47841.193 47841.193 1022.5491 1022.5491 Loop time of 56.6358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.732 hours/ns, 17.657 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.418 | 56.418 | 56.418 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.29 Other | | 0.01836 | | | 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: 343696.0 ave 343696 max 343696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343696 Ave neighs/atom = 85.924000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.030401678812, Press = 1.27848264772781 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13857.242 -13857.242 -14007.269 -14007.269 290.23744 290.23744 47841.193 47841.193 1022.5491 1022.5491 35000 -13854.243 -13854.243 -14007.388 -14007.388 296.26827 296.26827 47852.646 47852.646 475.42244 475.42244 Loop time of 57.9713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.103 hours/ns, 17.250 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.748 | 57.748 | 57.748 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040635 | 0.040635 | 0.040635 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.28 Other | | 0.01878 | | | 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: 343812.0 ave 343812 max 343812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343812 Ave neighs/atom = 85.953000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984312973943, Press = 0.664239416301989 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13854.243 -13854.243 -14007.388 -14007.388 296.26827 296.26827 47852.646 47852.646 475.42244 475.42244 36000 -13858.134 -13858.134 -14008.854 -14008.854 291.5779 291.5779 47823.802 47823.802 1520.7819 1520.7819 Loop time of 56.789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.775 hours/ns, 17.609 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.568 | 56.568 | 56.568 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037721 | 0.037721 | 0.037721 | 0.0 | 0.07 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16464 | 0.16464 | 0.16464 | 0.0 | 0.29 Other | | 0.01897 | | | 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: 343736.0 ave 343736 max 343736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343736 Ave neighs/atom = 85.934000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973878152292, Press = 1.46504789937287 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13858.134 -13858.134 -14008.854 -14008.854 291.5779 291.5779 47823.802 47823.802 1520.7819 1520.7819 37000 -13854.508 -13854.508 -14007.785 -14007.785 296.52389 296.52389 47882.104 47882.104 -959.3051 -959.3051 Loop time of 56.6852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.746 hours/ns, 17.641 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.467 | 56.467 | 56.467 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037905 | 0.037905 | 0.037905 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.29 Other | | 0.01861 | | | 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: 343762.0 ave 343762 max 343762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343762 Ave neighs/atom = 85.940500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966472887438, Press = 1.2002563919138 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13854.508 -13854.508 -14007.785 -14007.785 296.52389 296.52389 47882.104 47882.104 -959.3051 -959.3051 38000 -13856.017 -13856.017 -14008.167 -14008.167 294.34524 294.34524 47841.446 47841.446 756.09183 756.09183 Loop time of 55.2291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.341 hours/ns, 18.106 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.011 | 55.011 | 55.011 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037755 | 0.037755 | 0.037755 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.29 Other | | 0.01844 | | | 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: 343726.0 ave 343726 max 343726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343726 Ave neighs/atom = 85.931500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960526385442, Press = 1.24919148909165 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13856.017 -13856.017 -14008.167 -14008.167 294.34524 294.34524 47841.446 47841.446 756.09183 756.09183 39000 -13853.008 -13853.008 -14006.765 -14006.765 297.45335 297.45335 47846.852 47846.852 855.12993 855.12993 Loop time of 54.1965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.055 hours/ns, 18.451 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.983 | 53.983 | 53.983 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036513 | 0.036513 | 0.036513 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.29 Other | | 0.01805 | | | 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: 343766.0 ave 343766 max 343766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343766 Ave neighs/atom = 85.941500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020624089548, Press = 1.10298562718187 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13853.008 -13853.008 -14006.765 -14006.765 297.45335 297.45335 47846.852 47846.852 855.12993 855.12993 40000 -13853.636 -13853.636 -14005.423 -14005.423 293.64209 293.64209 47925.232 47925.232 -2658.9496 -2658.9496 Loop time of 54.2566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.071 hours/ns, 18.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.031 | 54.031 | 54.031 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037396 | 0.037396 | 0.037396 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15999 | 0.15999 | 0.15999 | 0.0 | 0.29 Other | | 0.02823 | | | 0.05 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: 343742.0 ave 343742 max 343742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343742 Ave neighs/atom = 85.935500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003917125477, Press = -0.993728494107192 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13853.636 -13853.636 -14005.423 -14005.423 293.64209 293.64209 47925.232 47925.232 -2658.9496 -2658.9496 41000 -13855.115 -13855.115 -14009.566 -14009.566 298.79565 298.79565 47830.636 47830.636 1152.6635 1152.6635 Loop time of 55.5723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.437 hours/ns, 17.995 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.354 | 55.354 | 55.354 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037407 | 0.037407 | 0.037407 | 0.0 | 0.07 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.29 Other | | 0.01852 | | | 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: 343686.0 ave 343686 max 343686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343686 Ave neighs/atom = 85.921500 Neighbor liist builds = 0 Dangerous builds = 0 flag: Temp = 313.200314238979, Press = 2.49728897969381 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13831.043 -13831.043 -13991.527 -13991.527 310.46625 310.46625 47869.312 47869.312 2597.9093 2597.9093 42000 -13835.322 -13835.322 -13996.685 -13996.685 312.16669 312.16669 47839.491 47839.491 2997.7551 2997.7551 Loop time of 54.7801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.217 hours/ns, 18.255 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.563 | 54.563 | 54.563 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03756 | 0.03756 | 0.03756 | 0.0 | 0.07 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.29 Other | | 0.0186 | | | 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: 343772.0 ave 343772 max 343772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343772 Ave neighs/atom = 85.943000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.214132687077, Press = 0.623146986968582 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13835.322 -13835.322 -13996.685 -13996.685 312.16669 312.16669 47839.491 47839.491 2997.7551 2997.7551 43000 -13829.487 -13829.487 -13991.273 -13991.273 312.98638 312.98638 47959.753 47959.753 -1585.8376 -1585.8376 Loop time of 54.7169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.199 hours/ns, 18.276 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.501 | 54.501 | 54.501 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03717 | 0.03717 | 0.03717 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.29 Other | | 0.01869 | | | 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: 343810.0 ave 343810 max 343810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343810 Ave neighs/atom = 85.952500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254132682538, Press = 1.33067660779987 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13829.487 -13829.487 -13991.273 -13991.273 312.98638 312.98638 47959.753 47959.753 -1585.8376 -1585.8376 44000 -13836.843 -13836.843 -13998.778 -13998.778 313.27312 313.27312 47903.248 47903.248 -268.19305 -268.19305 Loop time of 53.3631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.823 hours/ns, 18.740 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.149 | 53.149 | 53.149 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036885 | 0.036885 | 0.036885 | 0.0 | 0.07 Output | 6.97e-05 | 6.97e-05 | 6.97e-05 | 0.0 | 0.00 Modify | 0.15857 | 0.15857 | 0.15857 | 0.0 | 0.30 Other | | 0.01826 | | | 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: 343698.0 ave 343698 max 343698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343698 Ave neighs/atom = 85.924500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258094128467, Press = 1.32387532809296 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13836.843 -13836.843 -13998.778 -13998.778 313.27312 313.27312 47903.248 47903.248 -268.19305 -268.19305 45000 -13828.887 -13828.887 -13995.798 -13995.798 322.8992 322.8992 47920.307 47920.307 -347.29617 -347.29617 Loop time of 53.0901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.747 hours/ns, 18.836 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.877 | 52.877 | 52.877 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.30 Other | | 0.01836 | | | 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: 343664.0 ave 343664 max 343664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343664 Ave neighs/atom = 85.916000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278416379416, Press = 0.812337808193569 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13828.887 -13828.887 -13995.798 -13995.798 322.8992 322.8992 47920.307 47920.307 -347.29617 -347.29617 46000 -13835.454 -13835.454 -13997.443 -13997.443 313.37865 313.37865 47962.987 47962.987 -2681.1195 -2681.1195 Loop time of 52.7493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.653 hours/ns, 18.958 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.537 | 52.537 | 52.537 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036452 | 0.036452 | 0.036452 | 0.0 | 0.07 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.15772 | 0.15772 | 0.15772 | 0.0 | 0.30 Other | | 0.01816 | | | 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: 343610.0 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 85.902500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.302655707061, Press = 1.36457706665604 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13835.454 -13835.454 -13997.443 -13997.443 313.37865 313.37865 47962.987 47962.987 -2681.1195 -2681.1195 47000 -13834.566 -13834.566 -13996.761 -13996.761 313.7774 313.7774 47889.509 47889.509 844.06335 844.06335 Loop time of 56.8339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.787 hours/ns, 17.595 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.619 | 56.619 | 56.619 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036676 | 0.036676 | 0.036676 | 0.0 | 0.06 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 0.28 Other | | 0.01821 | | | 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: 343642.0 ave 343642 max 343642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343642 Ave neighs/atom = 85.910500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.306166026592, Press = 3.38070262155629 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13834.566 -13834.566 -13996.761 -13996.761 313.7774 313.7774 47889.509 47889.509 844.06335 844.06335 48000 -13837.481 -13837.481 -14000.067 -14000.067 314.53442 314.53442 47868.122 47868.122 1265.8687 1265.8687 Loop time of 69.6606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.350 hours/ns, 14.355 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 | 69.444 | 69.444 | 69.444 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037063 | 0.037063 | 0.037063 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.23 Other | | 0.01852 | | | 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: 343648.0 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.249958706033, Press = 1.35727766620327 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13837.481 -13837.481 -14000.067 -14000.067 314.53442 314.53442 47868.122 47868.122 1265.8687 1265.8687 49000 -13835.52 -13835.52 -13996.086 -13996.086 310.62495 310.62495 47892.653 47892.653 692.62401 692.62401 Loop time of 68.4212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.006 hours/ns, 14.615 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.147 | 68.147 | 68.147 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037592 | 0.037592 | 0.037592 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.21838 | 0.21838 | 0.21838 | 0.0 | 0.32 Other | | 0.01864 | | | 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: 343608.0 ave 343608 max 343608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343608 Ave neighs/atom = 85.902000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.247959449932, Press = 0.373873628337012 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13835.52 -13835.52 -13996.086 -13996.086 310.62495 310.62495 47892.653 47892.653 692.62401 692.62401 50000 -13833.469 -13833.469 -13995.103 -13995.103 312.69303 312.69303 47922.93 47922.93 -363.80745 -363.80745 Loop time of 70.5686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.602 hours/ns, 14.171 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.326 | 70.326 | 70.326 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037677 | 0.037677 | 0.037677 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18581 | 0.18581 | 0.18581 | 0.0 | 0.26 Other | | 0.01877 | | | 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: 343626.0 ave 343626 max 343626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343626 Ave neighs/atom = 85.906500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258274948367, Press = 1.57225383140835 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13833.469 -13833.469 -13995.103 -13995.103 312.69303 312.69303 47922.93 47922.93 -363.80745 -363.80745 51000 -13834.075 -13834.075 -13996.002 -13996.002 313.26052 313.26052 47905.464 47905.464 101.48497 101.48497 Loop time of 68.6169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.060 hours/ns, 14.574 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.381 | 68.381 | 68.381 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037792 | 0.037792 | 0.037792 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17848 | 0.17848 | 0.17848 | 0.0 | 0.26 Other | | 0.01923 | | | 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: 343714.0 ave 343714 max 343714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343714 Ave neighs/atom = 85.928500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279234034902, Press = 1.17220261134666 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13834.075 -13834.075 -13996.002 -13996.002 313.26052 313.26052 47905.464 47905.464 101.48497 101.48497 52000 -13834.32 -13834.32 -13996.393 -13996.393 313.5417 313.5417 47891.348 47891.348 914.56757 914.56757 Loop time of 68.0295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.897 hours/ns, 14.700 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.77 | 67.77 | 67.77 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038423 | 0.038423 | 0.038423 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20208 | 0.20208 | 0.20208 | 0.0 | 0.30 Other | | 0.01863 | | | 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: 343612.0 ave 343612 max 343612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343612 Ave neighs/atom = 85.903000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274386056875, Press = 1.99455592376043 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13834.32 -13834.32 -13996.393 -13996.393 313.5417 313.5417 47891.348 47891.348 914.56757 914.56757 53000 -13836.598 -13836.598 -13998.337 -13998.337 312.89441 312.89441 47878.988 47878.988 1060.9701 1060.9701 Loop time of 61.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.153 hours/ns, 16.194 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.498 | 61.498 | 61.498 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03929 | 0.03929 | 0.03929 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.19628 | 0.19628 | 0.19628 | 0.0 | 0.32 Other | | 0.01877 | | | 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: 343762.0 ave 343762 max 343762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343762 Ave neighs/atom = 85.940500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.23182062847, Press = 1.06670784858321 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13836.598 -13836.598 -13998.337 -13998.337 312.89441 312.89441 47878.988 47878.988 1060.9701 1060.9701 54000 -13832.167 -13832.167 -13996.084 -13996.084 317.10857 317.10857 47940.213 47940.213 -1258.5225 -1258.5225 Loop time of 60.1375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.705 hours/ns, 16.629 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.875 | 59.875 | 59.875 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037968 | 0.037968 | 0.037968 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20573 | 0.20573 | 0.20573 | 0.0 | 0.34 Other | | 0.01891 | | | 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: 343736.0 ave 343736 max 343736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343736 Ave neighs/atom = 85.934000 Neighbor list builds = 0 Dangerous builds = 0 47910.7729915767 LAMMPS calculation completed