LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.58787 3.58787 3.58787 Created orthogonal box = (0 0 0) to (35.8787 35.8787 35.8787) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000524044 secs Initial system volume: 46185.9620292588 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13944.47 -13944.47 -14085.664 -14085.664 273.15 273.15 46185.962 46185.962 3265.2742 3265.2742 1000 -13789.003 -13789.003 -13931.554 -13931.554 275.77418 275.77418 46965.438 46965.438 301.03695 301.03695 Loop time of 105.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.410 hours/ns, 9.445 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.43 | 105.43 | 105.43 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.25628 | 0.25628 | 0.25628 | 0.0 | 0.24 Other | | 0.06105 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13789.003 -13789.003 -13931.554 -13931.554 275.77418 275.77418 46965.438 46965.438 301.03695 301.03695 2000 -13804.124 -13804.124 -13941.478 -13941.478 265.72166 265.72166 46931.048 46931.048 -166.93669 -166.93669 Loop time of 106.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.465 hours/ns, 9.427 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.71 | 105.71 | 105.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22723 | 0.22723 | 0.22723 | 0.0 | 0.21 Other | | 0.02103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804850 ave 804850 max 804850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804850 Ave neighs/atom = 201.213 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13804.124 -13804.124 -13941.478 -13941.478 265.72166 265.72166 46931.048 46931.048 -166.93669 -166.93669 3000 -13793.959 -13793.959 -13934.506 -13934.506 271.89781 271.89781 46955.249 46955.249 176.53854 176.53854 Loop time of 105.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.421 hours/ns, 9.441 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.52 | 105.52 | 105.52 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10224 | 0.10224 | 0.10224 | 0.0 | 0.10 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27548 | 0.27548 | 0.27548 | 0.0 | 0.26 Other | | 0.02087 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804486 ave 804486 max 804486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804486 Ave neighs/atom = 201.121 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13793.959 -13793.959 -13934.506 -13934.506 271.89781 271.89781 46955.249 46955.249 176.53854 176.53854 4000 -13803.028 -13803.028 -13942.257 -13942.257 269.34769 269.34769 46939.314 46939.314 -435.1872 -435.1872 Loop time of 100.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 27.995 hours/ns, 9.922 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 | 100.43 | 100.43 | 100.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051583 | 0.051583 | 0.051583 | 0.0 | 0.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28449 | 0.28449 | 0.28449 | 0.0 | 0.28 Other | | 0.02049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804464 ave 804464 max 804464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804464 Ave neighs/atom = 201.116 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13803.028 -13803.028 -13942.257 -13942.257 269.34769 269.34769 46939.314 46939.314 -435.1872 -435.1872 5000 -13795.489 -13795.489 -13937.175 -13937.175 274.10304 274.10304 46932.012 46932.012 538.01232 538.01232 Loop time of 113.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.545 hours/ns, 8.806 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113 | 113 | 113 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34602 | 0.34602 | 0.34602 | 0.0 | 0.30 Other | | 0.06063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804442 ave 804442 max 804442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804442 Ave neighs/atom = 201.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.483677497931, Press = -252.311424578898 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13795.489 -13795.489 -13937.175 -13937.175 274.10304 274.10304 46932.012 46932.012 538.01232 538.01232 6000 -13801.102 -13801.102 -13942.108 -13942.108 272.78629 272.78629 46957.207 46957.207 -931.74493 -931.74493 Loop time of 115.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.091 hours/ns, 8.656 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.08 | 115.08 | 115.08 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29966 | 0.29966 | 0.29966 | 0.0 | 0.26 Other | | 0.04047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804612 ave 804612 max 804612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804612 Ave neighs/atom = 201.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036814235149, Press = -24.6115875428502 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13801.102 -13801.102 -13942.108 -13942.108 272.78629 272.78629 46957.207 46957.207 -931.74493 -931.74493 7000 -13796.935 -13796.935 -13939.839 -13939.839 276.45763 276.45763 46930.396 46930.396 253.17219 253.17219 Loop time of 124.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.650 hours/ns, 8.017 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.14 | 124.14 | 124.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081787 | 0.081787 | 0.081787 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4431 | 0.4431 | 0.4431 | 0.0 | 0.36 Other | | 0.08073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804320 ave 804320 max 804320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804320 Ave neighs/atom = 201.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391311458388, Press = -1.36111754371659 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13796.935 -13796.935 -13939.839 -13939.839 276.45763 276.45763 46930.396 46930.396 253.17219 253.17219 8000 -13797.449 -13797.449 -13938.8 -13938.8 273.45343 273.45343 46926.604 46926.604 466.54521 466.54521 Loop time of 138.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.350 hours/ns, 7.243 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.02 | 137.02 | 137.02 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31229 | 0.31229 | 0.31229 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.66886 | 0.66886 | 0.66886 | 0.0 | 0.48 Other | | 0.06072 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804346 ave 804346 max 804346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804346 Ave neighs/atom = 201.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.15961001597, Press = -18.0642944809845 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13797.449 -13797.449 -13938.8 -13938.8 273.45343 273.45343 46926.604 46926.604 466.54521 466.54521 9000 -13801.179 -13801.179 -13940.82 -13940.82 270.14567 270.14567 47004.488 47004.488 -2169.4699 -2169.4699 Loop time of 132.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.802 hours/ns, 7.548 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.86 | 131.86 | 131.86 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42818 | 0.42818 | 0.42818 | 0.0 | 0.32 Other | | 0.0621 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804598 ave 804598 max 804598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804598 Ave neighs/atom = 201.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410888720338, Press = -7.20376903021563 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13801.179 -13801.179 -13940.82 -13940.82 270.14567 270.14567 47004.488 47004.488 -2169.4699 -2169.4699 10000 -13797.892 -13797.892 -13939.141 -13939.141 273.25543 273.25543 46891.978 46891.978 1391.3492 1391.3492 Loop time of 130.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.377 hours/ns, 7.636 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.32 | 130.32 | 130.32 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.44752 | 0.44752 | 0.44752 | 0.0 | 0.34 Other | | 0.06067 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803826 ave 803826 max 803826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803826 Ave neighs/atom = 200.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28500995353, Press = 3.00539713273863 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13797.892 -13797.892 -13939.141 -13939.141 273.25543 273.25543 46891.978 46891.978 1391.3492 1391.3492 11000 -13799.497 -13799.497 -13943.011 -13943.011 277.63773 277.63773 46926.209 46926.209 -14.872972 -14.872972 Loop time of 128.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.755 hours/ns, 7.769 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.08 | 128.08 | 128.08 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071745 | 0.071745 | 0.071745 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43921 | 0.43921 | 0.43921 | 0.0 | 0.34 Other | | 0.1224 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804930 ave 804930 max 804930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804930 Ave neighs/atom = 201.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946544260446, Press = -10.637376741443 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13799.497 -13799.497 -13943.011 -13943.011 277.63773 277.63773 46926.209 46926.209 -14.872972 -14.872972 12000 -13798.353 -13798.353 -13939.179 -13939.179 272.43668 272.43668 46967.239 46967.239 -775.20769 -775.20769 Loop time of 129.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.045 hours/ns, 7.706 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.16 | 129.16 | 129.16 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19135 | 0.19135 | 0.19135 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37761 | 0.37761 | 0.37761 | 0.0 | 0.29 Other | | 0.03555 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804454 ave 804454 max 804454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804454 Ave neighs/atom = 201.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877488812447, Press = -2.4468498636002 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13798.353 -13798.353 -13939.179 -13939.179 272.43668 272.43668 46967.239 46967.239 -775.20769 -775.20769 13000 -13800.018 -13800.018 -13942.688 -13942.688 276.00487 276.00487 46928.781 46928.781 -101.49609 -101.49609 Loop time of 125.906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.974 hours/ns, 7.942 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.47 | 125.47 | 125.47 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091498 | 0.091498 | 0.091498 | 0.0 | 0.07 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.32419 | 0.32419 | 0.32419 | 0.0 | 0.26 Other | | 0.02074 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804132 ave 804132 max 804132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804132 Ave neighs/atom = 201.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.683460679426, Press = 0.578308150675126 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13800.018 -13800.018 -13942.688 -13942.688 276.00487 276.00487 46928.781 46928.781 -101.49609 -101.49609 14000 -13800.977 -13800.977 -13939.572 -13939.572 268.12208 268.12208 46918.824 46918.824 539.4087 539.4087 Loop time of 125.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.803 hours/ns, 7.981 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.8 | 124.8 | 124.8 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.09 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.3375 | 0.3375 | 0.3375 | 0.0 | 0.27 Other | | 0.04039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804584 ave 804584 max 804584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804584 Ave neighs/atom = 201.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.753890398477, Press = -2.93852806448261 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13800.977 -13800.977 -13939.572 -13939.572 268.12208 268.12208 46918.824 46918.824 539.4087 539.4087 15000 -13795.79 -13795.79 -13936.56 -13936.56 272.32771 272.32771 46990.45 46990.45 -1162.6632 -1162.6632 Loop time of 123.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.277 hours/ns, 8.104 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.87 | 122.87 | 122.87 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19155 | 0.19155 | 0.19155 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29779 | 0.29779 | 0.29779 | 0.0 | 0.24 Other | | 0.04066 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804434 ave 804434 max 804434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804434 Ave neighs/atom = 201.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820425796984, Press = -4.33395681647481 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13795.79 -13795.79 -13936.56 -13936.56 272.32771 272.32771 46990.45 46990.45 -1162.6632 -1162.6632 16000 -13799.912 -13799.912 -13941.817 -13941.817 274.52402 274.52402 46868.635 46868.635 1842.5987 1842.5987 Loop time of 127.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.316 hours/ns, 7.865 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.64 | 126.64 | 126.64 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34922 | 0.34922 | 0.34922 | 0.0 | 0.27 Other | | 0.0205 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804058 ave 804058 max 804058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804058 Ave neighs/atom = 201.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826910143306, Press = 3.54013537373787 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13799.912 -13799.912 -13941.817 -13941.817 274.52402 274.52402 46868.635 46868.635 1842.5987 1842.5987 17000 -13796.834 -13796.834 -13938.957 -13938.957 274.9478 274.9478 46932.17 46932.17 321.78278 321.78278 Loop time of 123.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.290 hours/ns, 8.101 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.93 | 122.93 | 122.93 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.11 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.33893 | 0.33893 | 0.33893 | 0.0 | 0.27 Other | | 0.04056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805166 ave 805166 max 805166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805166 Ave neighs/atom = 201.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863289611759, Press = -5.60564937350019 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13796.834 -13796.834 -13938.957 -13938.957 274.9478 274.9478 46932.17 46932.17 321.78278 321.78278 18000 -13799.613 -13799.613 -13940.959 -13940.959 273.44346 273.44346 46969.579 46969.579 -1087.1381 -1087.1381 Loop time of 119.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.332 hours/ns, 8.334 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.56 | 119.56 | 119.56 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30384 | 0.30384 | 0.30384 | 0.0 | 0.25 Other | | 0.02075 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804424 ave 804424 max 804424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804424 Ave neighs/atom = 201.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861461895308, Press = -0.680673797178838 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13799.613 -13799.613 -13940.959 -13940.959 273.44346 273.44346 46969.579 46969.579 -1087.1381 -1087.1381 19000 -13797.773 -13797.773 -13939.736 -13939.736 274.63687 274.63687 46939.541 46939.541 -3.1765959 -3.1765959 Loop time of 107.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.784 hours/ns, 9.326 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.8 | 106.8 | 106.8 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071121 | 0.071121 | 0.071121 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3303 | 0.3303 | 0.3303 | 0.0 | 0.31 Other | | 0.02062 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804216 ave 804216 max 804216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804216 Ave neighs/atom = 201.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883928200304, Press = -1.31443180216274 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13797.773 -13797.773 -13939.736 -13939.736 274.63687 274.63687 46939.541 46939.541 -3.1765959 -3.1765959 20000 -13795.664 -13795.664 -13937.879 -13937.879 275.12478 275.12478 46940.989 46940.989 131.42392 131.42392 Loop time of 98.1805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.272 hours/ns, 10.185 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.646 | 97.646 | 97.646 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35864 | 0.35864 | 0.35864 | 0.0 | 0.37 Other | | 0.04072 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804390 ave 804390 max 804390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804390 Ave neighs/atom = 201.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895948008424, Press = -1.33367340571647 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13795.664 -13795.664 -13937.879 -13937.879 275.12478 275.12478 46940.989 46940.989 131.42392 131.42392 21000 -13800.607 -13800.607 -13941.759 -13941.759 273.06796 273.06796 46960.575 46960.575 -958.54712 -958.54712 Loop time of 110.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.713 hours/ns, 9.044 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.06 | 110.06 | 110.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35643 | 0.35643 | 0.35643 | 0.0 | 0.32 Other | | 0.02039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804500 ave 804500 max 804500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804500 Ave neighs/atom = 201.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868380930933, Press = -0.689384419990972 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13800.607 -13800.607 -13941.759 -13941.759 273.06796 273.06796 46960.575 46960.575 -958.54712 -958.54712 22000 -13797.979 -13797.979 -13938.513 -13938.513 271.87167 271.87167 46907.219 46907.219 1040.6225 1040.6225 Loop time of 106.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.641 hours/ns, 9.371 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.18 | 106.18 | 106.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050917 | 0.050917 | 0.050917 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43806 | 0.43806 | 0.43806 | 0.0 | 0.41 Other | | 0.03721 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804338 ave 804338 max 804338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804338 Ave neighs/atom = 201.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819712050885, Press = -0.58647003034681 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13797.979 -13797.979 -13938.513 -13938.513 271.87167 271.87167 46907.219 46907.219 1040.6225 1040.6225 23000 -13803.152 -13803.152 -13942.391 -13942.391 269.36696 269.36696 46944.706 46944.706 -615.01161 -615.01161 Loop time of 107.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.826 hours/ns, 9.313 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.88 | 106.88 | 106.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36697 | 0.36697 | 0.36697 | 0.0 | 0.34 Other | | 0.02024 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804966 ave 804966 max 804966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804966 Ave neighs/atom = 201.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.756674139012, Press = -4.46394652385702 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13803.152 -13803.152 -13942.391 -13942.391 269.36696 269.36696 46944.706 46944.706 -615.01161 -615.01161 24000 -13798.014 -13798.014 -13939.076 -13939.076 272.89424 272.89424 46957.761 46957.761 -516.67316 -516.67316 Loop time of 104.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.020 hours/ns, 9.572 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 | 104.05 | 104.05 | 104.05 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13065 | 0.13065 | 0.13065 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25684 | 0.25684 | 0.25684 | 0.0 | 0.25 Other | | 0.04034 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804244 ave 804244 max 804244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804244 Ave neighs/atom = 201.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.755302887788, Press = 1.02869699034351 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13798.014 -13798.014 -13939.076 -13939.076 272.89424 272.89424 46957.761 46957.761 -516.67316 -516.67316 25000 -13799.57 -13799.57 -13940.129 -13940.129 271.92103 271.92103 46901.613 46901.613 965.55505 965.55505 Loop time of 100.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.051 hours/ns, 9.903 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.55 | 100.55 | 100.55 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09166 | 0.09166 | 0.09166 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30088 | 0.30088 | 0.30088 | 0.0 | 0.30 Other | | 0.0404 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804252 ave 804252 max 804252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804252 Ave neighs/atom = 201.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.716578770292, Press = -1.30867252089163 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13799.57 -13799.57 -13940.129 -13940.129 271.92103 271.92103 46901.613 46901.613 965.55505 965.55505 26000 -13798.084 -13798.084 -13941.372 -13941.372 277.19998 277.19998 46947.166 46947.166 -462.48497 -462.48497 Loop time of 107.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.792 hours/ns, 9.324 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.78 | 106.78 | 106.78 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33607 | 0.33607 | 0.33607 | 0.0 | 0.31 Other | | 0.02028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804600 ave 804600 max 804600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804600 Ave neighs/atom = 201.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.745834977753, Press = -0.589424471266374 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13798.084 -13798.084 -13941.372 -13941.372 277.19998 277.19998 46947.166 46947.166 -462.48497 -462.48497 27000 -13803.402 -13803.402 -13941.491 -13941.491 267.14337 267.14337 46914.106 46914.106 385.62362 385.62362 Loop time of 114.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.826 hours/ns, 8.728 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.08 | 114.08 | 114.08 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19067 | 0.19067 | 0.19067 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27999 | 0.27999 | 0.27999 | 0.0 | 0.24 Other | | 0.0203 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804282 ave 804282 max 804282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804282 Ave neighs/atom = 201.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.700442224062, Press = -0.846062778504219 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13803.402 -13803.402 -13941.491 -13941.491 267.14337 267.14337 46914.106 46914.106 385.62362 385.62362 28000 -13796.883 -13796.883 -13940.907 -13940.907 278.62519 278.62519 46926.915 46926.915 225.34341 225.34341 Loop time of 109.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.547 hours/ns, 9.094 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.49 | 109.49 | 109.49 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3497 | 0.3497 | 0.3497 | 0.0 | 0.32 Other | | 0.02051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804976 ave 804976 max 804976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804976 Ave neighs/atom = 201.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.696323761239, Press = -1.23926891407403 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13796.883 -13796.883 -13940.907 -13940.907 278.62519 278.62519 46926.915 46926.915 225.34341 225.34341 29000 -13804.051 -13804.051 -13942.839 -13942.839 268.49427 268.49427 46985.436 46985.436 -1880.0747 -1880.0747 Loop time of 101.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.293 hours/ns, 9.818 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.47 | 101.47 | 101.47 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050627 | 0.050627 | 0.050627 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29664 | 0.29664 | 0.29664 | 0.0 | 0.29 Other | | 0.04034 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804496 ave 804496 max 804496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804496 Ave neighs/atom = 201.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.659567794545, Press = 0.298664763900036 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13804.051 -13804.051 -13942.839 -13942.839 268.49427 268.49427 46985.436 46985.436 -1880.0747 -1880.0747 30000 -13798.068 -13798.068 -13941.249 -13941.249 276.99423 276.99423 46875.097 46875.097 1722.8037 1722.8037 Loop time of 93.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.019 hours/ns, 10.676 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.179 | 93.179 | 93.179 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33884 | 0.33884 | 0.33884 | 0.0 | 0.36 Other | | 0.04042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803896 ave 803896 max 803896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803896 Ave neighs/atom = 200.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.648531988039, Press = -0.875923624272269 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13798.068 -13798.068 -13941.249 -13941.249 276.99423 276.99423 46875.097 46875.097 1722.8037 1722.8037 31000 -13800.942 -13800.942 -13938.98 -13938.98 267.04342 267.04342 46961.517 46961.517 -643.12312 -643.12312 Loop time of 96.3865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.774 hours/ns, 10.375 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 | 96.028 | 96.028 | 96.028 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22757 | 0.22757 | 0.22757 | 0.0 | 0.24 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804998 ave 804998 max 804998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804998 Ave neighs/atom = 201.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.604623166381, Press = -1.67148062477711 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13800.942 -13800.942 -13938.98 -13938.98 267.04342 267.04342 46961.517 46961.517 -643.12312 -643.12312 32000 -13798.127 -13798.127 -13940.405 -13940.405 275.24535 275.24535 46931.289 46931.289 77.964811 77.964811 Loop time of 109.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.554 hours/ns, 9.091 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.4 | 109.4 | 109.4 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40756 | 0.40756 | 0.40756 | 0.0 | 0.37 Other | | 0.0605 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804060 ave 804060 max 804060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804060 Ave neighs/atom = 201.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.610552023502, Press = -0.13541978457155 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13798.127 -13798.127 -13940.405 -13940.405 275.24535 275.24535 46931.289 46931.289 77.964811 77.964811 33000 -13799.854 -13799.854 -13940.536 -13940.536 272.1582 272.1582 46923.364 46923.364 311.03037 311.03037 Loop time of 107.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.739 hours/ns, 9.341 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 | 106.56 | 106.56 | 106.56 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34854 | 0.34854 | 0.34854 | 0.0 | 0.33 Other | | 0.0406 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804672 ave 804672 max 804672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804672 Ave neighs/atom = 201.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.608862485377, Press = -2.01089752373733 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13799.854 -13799.854 -13940.536 -13940.536 272.1582 272.1582 46923.364 46923.364 311.03037 311.03037 34000 -13796.571 -13796.571 -13938.819 -13938.819 275.18839 275.18839 46969.665 46969.665 -773.26455 -773.26455 Loop time of 102.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.425 hours/ns, 9.772 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.78 | 101.78 | 101.78 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091329 | 0.091329 | 0.091329 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4177 | 0.4177 | 0.4177 | 0.0 | 0.41 Other | | 0.04122 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804548 ave 804548 max 804548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804548 Ave neighs/atom = 201.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.644803754949, Press = -0.727470542441012 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13796.571 -13796.571 -13938.819 -13938.819 275.18839 275.18839 46969.665 46969.665 -773.26455 -773.26455 35000 -13795.298 -13795.298 -13937.363 -13937.363 274.83542 274.83542 46965.959 46965.959 -508.38021 -508.38021 Loop time of 98.6143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.393 hours/ns, 10.141 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.076 | 98.076 | 98.076 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17105 | 0.17105 | 0.17105 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32707 | 0.32707 | 0.32707 | 0.0 | 0.33 Other | | 0.04053 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804304 ave 804304 max 804304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804304 Ave neighs/atom = 201.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.684027735385, Press = -0.79989487316367 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13795.298 -13795.298 -13937.363 -13937.363 274.83542 274.83542 46965.959 46965.959 -508.38021 -508.38021 36000 -13798.784 -13798.784 -13938.311 -13938.311 269.92537 269.92537 46901.864 46901.864 1179.5724 1179.5724 Loop time of 93.2738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.909 hours/ns, 10.721 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.817 | 92.817 | 92.817 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090892 | 0.090892 | 0.090892 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27983 | 0.27983 | 0.27983 | 0.0 | 0.30 Other | | 0.08625 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804286 ave 804286 max 804286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804286 Ave neighs/atom = 201.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737898810763, Press = -1.02281752688544 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13798.784 -13798.784 -13938.311 -13938.311 269.92537 269.92537 46901.864 46901.864 1179.5724 1179.5724 37000 -13803.457 -13803.457 -13943.362 -13943.362 270.65605 270.65605 46972.684 46972.684 -1569.6084 -1569.6084 Loop time of 90.3665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.102 hours/ns, 11.066 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.057 | 90.057 | 90.057 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071676 | 0.071676 | 0.071676 | 0.0 | 0.08 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.21728 | 0.21728 | 0.21728 | 0.0 | 0.24 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804754 ave 804754 max 804754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804754 Ave neighs/atom = 201.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.682995829567, Press = -1.03513788514255 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13803.457 -13803.457 -13943.362 -13943.362 270.65605 270.65605 46972.684 46972.684 -1569.6084 -1569.6084 38000 -13795.35 -13795.35 -13940.839 -13940.839 281.45677 281.45677 46911.015 46911.015 795.53915 795.53915 Loop time of 87.0996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.194 hours/ns, 11.481 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.772 | 86.772 | 86.772 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07081 | 0.07081 | 0.07081 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23661 | 0.23661 | 0.23661 | 0.0 | 0.27 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804068 ave 804068 max 804068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804068 Ave neighs/atom = 201.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.679606756565, Press = 0.711824585155923 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13795.35 -13795.35 -13940.839 -13940.839 281.45677 281.45677 46911.015 46911.015 795.53915 795.53915 39000 -13798.151 -13798.151 -13941.317 -13941.317 276.96422 276.96422 46893.081 46893.081 1166.6924 1166.6924 Loop time of 82.7699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.992 hours/ns, 12.082 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.31 | 82.31 | 82.31 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051136 | 0.051136 | 0.051136 | 0.0 | 0.06 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.3884 | 0.3884 | 0.3884 | 0.0 | 0.47 Other | | 0.02042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804840 ave 804840 max 804840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804840 Ave neighs/atom = 201.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.740330956243, Press = -2.26646567217577 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13798.151 -13798.151 -13941.317 -13941.317 276.96422 276.96422 46893.081 46893.081 1166.6924 1166.6924 40000 -13796.618 -13796.618 -13938.36 -13938.36 274.20933 274.20933 46964.694 46964.694 -609.26511 -609.26511 Loop time of 81.3127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.587 hours/ns, 12.298 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.954 | 80.954 | 80.954 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081031 | 0.081031 | 0.081031 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21772 | 0.21772 | 0.21772 | 0.0 | 0.27 Other | | 0.06035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804798 ave 804798 max 804798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804798 Ave neighs/atom = 201.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774489148369, Press = -0.750118547038801 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13796.618 -13796.618 -13938.36 -13938.36 274.20933 274.20933 46964.694 46964.694 -609.26511 -609.26511 41000 -13800.837 -13800.837 -13941.239 -13941.239 271.61679 271.61679 46899.676 46899.676 921.26651 921.26651 Loop time of 90.2548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.071 hours/ns, 11.080 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.805 | 89.805 | 89.805 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090918 | 0.090918 | 0.090918 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33811 | 0.33811 | 0.33811 | 0.0 | 0.37 Other | | 0.02059 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804308 ave 804308 max 804308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804308 Ave neighs/atom = 201.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.83425540944, Press = -0.5348907732873 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13800.837 -13800.837 -13941.239 -13941.239 271.61679 271.61679 46899.676 46899.676 921.26651 921.26651 42000 -13797.544 -13797.544 -13939.111 -13939.111 273.8709 273.8709 46962.011 46962.011 -644.06111 -644.06111 Loop time of 80.4196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.339 hours/ns, 12.435 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.971 | 79.971 | 79.971 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28718 | 0.28718 | 0.28718 | 0.0 | 0.36 Other | | 0.05015 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804870 ave 804870 max 804870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804870 Ave neighs/atom = 201.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829272254359, Press = -1.49204090826559 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13797.544 -13797.544 -13939.111 -13939.111 273.8709 273.8709 46962.011 46962.011 -644.06111 -644.06111 43000 -13803.058 -13803.058 -13942.107 -13942.107 268.99994 268.99994 46926.866 46926.866 -94.084553 -94.084553 Loop time of 80.5455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.374 hours/ns, 12.415 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.213 | 80.213 | 80.213 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071566 | 0.071566 | 0.071566 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24003 | 0.24003 | 0.24003 | 0.0 | 0.30 Other | | 0.02049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804344 ave 804344 max 804344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804344 Ave neighs/atom = 201.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.808644902593, Press = 1.02314033400553 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13803.058 -13803.058 -13942.107 -13942.107 268.99994 268.99994 46926.866 46926.866 -94.084553 -94.084553 44000 -13797.015 -13797.015 -13938.999 -13938.999 274.67732 274.67732 46884.744 46884.744 1717.6686 1717.6686 Loop time of 77.47 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.519 hours/ns, 12.908 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.224 | 77.224 | 77.224 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050579 | 0.050579 | 0.050579 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17572 | 0.17572 | 0.17572 | 0.0 | 0.23 Other | | 0.02018 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804488 ave 804488 max 804488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804488 Ave neighs/atom = 201.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793250084186, Press = -1.02689473421466 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13797.015 -13797.015 -13938.999 -13938.999 274.67732 274.67732 46884.744 46884.744 1717.6686 1717.6686 45000 -13797.594 -13797.594 -13938.418 -13938.418 272.4331 272.4331 46963.688 46963.688 -624.84987 -624.84987 Loop time of 87.7723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.381 hours/ns, 11.393 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.34 | 87.34 | 87.34 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13173 | 0.13173 | 0.13173 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27965 | 0.27965 | 0.27965 | 0.0 | 0.32 Other | | 0.02069 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805050 ave 805050 max 805050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805050 Ave neighs/atom = 201.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.800691620987, Press = -1.37386867059499 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13797.594 -13797.594 -13938.418 -13938.418 272.4331 272.4331 46963.688 46963.688 -624.84987 -624.84987 46000 -13795.578 -13795.578 -13938.518 -13938.518 276.52722 276.52722 46959.737 46959.737 -435.24395 -435.24395 Loop time of 87.6684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.352 hours/ns, 11.407 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.271 | 87.271 | 87.271 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052504 | 0.052504 | 0.052504 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30392 | 0.30392 | 0.30392 | 0.0 | 0.35 Other | | 0.04093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804278 ave 804278 max 804278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804278 Ave neighs/atom = 201.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821746524822, Press = -0.282624939804684 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13795.578 -13795.578 -13938.518 -13938.518 276.52722 276.52722 46959.737 46959.737 -435.24395 -435.24395 47000 -13794.924 -13794.924 -13939.792 -13939.792 280.25709 280.25709 46920.002 46920.002 595.7199 595.7199 Loop time of 76.8598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.350 hours/ns, 13.011 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 | 76.6 | 76.6 | 76.6 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052466 | 0.052466 | 0.052466 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18651 | 0.18651 | 0.18651 | 0.0 | 0.24 Other | | 0.02111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804452 ave 804452 max 804452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804452 Ave neighs/atom = 201.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852758795588, Press = -0.863449529714344 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13794.924 -13794.924 -13939.792 -13939.792 280.25709 280.25709 46920.002 46920.002 595.7199 595.7199 48000 -13799.155 -13799.155 -13939.74 -13939.74 271.97031 271.97031 46986.028 46986.028 -1482.2082 -1482.2082 Loop time of 77.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.486 hours/ns, 12.928 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.959 | 76.959 | 76.959 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053396 | 0.053396 | 0.053396 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3155 | 0.3155 | 0.3155 | 0.0 | 0.41 Other | | 0.02134 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804572 ave 804572 max 804572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804572 Ave neighs/atom = 201.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856084155909, Press = -0.704285928860696 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13799.155 -13799.155 -13939.74 -13939.74 271.97031 271.97031 46986.028 46986.028 -1482.2082 -1482.2082 49000 -13799.291 -13799.291 -13939.898 -13939.898 272.01471 272.01471 46895.767 46895.767 1187.0178 1187.0178 Loop time of 72.671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.186 hours/ns, 13.761 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.335 | 72.335 | 72.335 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052876 | 0.052876 | 0.052876 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24169 | 0.24169 | 0.24169 | 0.0 | 0.33 Other | | 0.04169 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804086 ave 804086 max 804086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804086 Ave neighs/atom = 201.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866550805338, Press = 0.469594767840509 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13799.291 -13799.291 -13939.898 -13939.898 272.01471 272.01471 46895.767 46895.767 1187.0178 1187.0178 50000 -13797.113 -13797.113 -13938.842 -13938.842 274.18474 274.18474 46914.782 46914.782 838.19149 838.19149 Loop time of 72.194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.054 hours/ns, 13.852 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.859 | 71.859 | 71.859 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090488 | 0.090488 | 0.090488 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22304 | 0.22304 | 0.22304 | 0.0 | 0.31 Other | | 0.02161 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804828 ave 804828 max 804828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804828 Ave neighs/atom = 201.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866120298751, Press = -1.93829214972954 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13797.113 -13797.113 -13938.842 -13938.842 274.18474 274.18474 46914.782 46914.782 838.19149 838.19149 51000 -13804.556 -13804.556 -13943.569 -13943.569 268.92964 268.92964 46946.74 46946.74 -798.54512 -798.54512 Loop time of 69.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.328 hours/ns, 14.372 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.202 | 69.202 | 69.202 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093222 | 0.093222 | 0.093222 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 0.32 Other | | 0.06114 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804694 ave 804694 max 804694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804694 Ave neighs/atom = 201.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846114617252, Press = -0.363064786200174 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13804.556 -13804.556 -13943.569 -13943.569 268.92964 268.92964 46946.74 46946.74 -798.54512 -798.54512 52000 -13798.82 -13798.82 -13938.703 -13938.703 270.61386 270.61386 46921.576 46921.576 612.36651 612.36651 Loop time of 65.632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.231 hours/ns, 15.236 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.274 | 65.274 | 65.274 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053697 | 0.053697 | 0.053697 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28267 | 0.28267 | 0.28267 | 0.0 | 0.43 Other | | 0.02139 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804082 ave 804082 max 804082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804082 Ave neighs/atom = 201.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855829208621, Press = -0.244557802872099 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13798.82 -13798.82 -13938.703 -13938.703 270.61386 270.61386 46921.576 46921.576 612.36651 612.36651 53000 -13798.754 -13798.754 -13940.217 -13940.217 273.66851 273.66851 46950.134 46950.134 -383.52217 -383.52217 Loop time of 81.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.772 hours/ns, 12.198 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 | 81.597 | 81.597 | 81.597 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11528 | 0.11528 | 0.11528 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20622 | 0.20622 | 0.20622 | 0.0 | 0.25 Other | | 0.06229 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804568 ave 804568 max 804568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804568 Ave neighs/atom = 201.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876081032641, Press = -0.895885051659311 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13798.754 -13798.754 -13940.217 -13940.217 273.66851 273.66851 46950.134 46950.134 -383.52217 -383.52217 54000 -13800.224 -13800.224 -13941.076 -13941.076 272.4878 272.4878 46955.14 46955.14 -708.4475 -708.4475 Loop time of 89.6204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.895 hours/ns, 11.158 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.153 | 89.153 | 89.153 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11583 | 0.11583 | 0.11583 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30878 | 0.30878 | 0.30878 | 0.0 | 0.34 Other | | 0.04238 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804228 ave 804228 max 804228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804228 Ave neighs/atom = 201.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886832083327, Press = -0.204619090151173 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13800.224 -13800.224 -13941.076 -13941.076 272.4878 272.4878 46955.14 46955.14 -708.4475 -708.4475 55000 -13794.509 -13794.509 -13937.802 -13937.802 277.21084 277.21084 46921.396 46921.396 831.14587 831.14587 Loop time of 87.2873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.246 hours/ns, 11.456 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.799 | 86.799 | 86.799 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21909 | 0.21909 | 0.21909 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2469 | 0.2469 | 0.2469 | 0.0 | 0.28 Other | | 0.02213 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804316 ave 804316 max 804316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804316 Ave neighs/atom = 201.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911252132843, Press = -0.243206947812517 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13794.509 -13794.509 -13937.802 -13937.802 277.21084 277.21084 46921.396 46921.396 831.14587 831.14587 56000 -13798.69 -13798.69 -13940.049 -13940.049 273.4699 273.4699 46943.912 46943.912 -227.74501 -227.74501 Loop time of 82.976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.049 hours/ns, 12.052 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.622 | 82.622 | 82.622 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 0.14 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.21743 | 0.21743 | 0.21743 | 0.0 | 0.26 Other | | 0.02207 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804590 ave 804590 max 804590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804590 Ave neighs/atom = 201.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922969728317, Press = -0.97738733123699 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13798.69 -13798.69 -13940.049 -13940.049 273.4699 273.4699 46943.912 46943.912 -227.74501 -227.74501 57000 -13803.727 -13803.727 -13943.702 -13943.702 270.79073 270.79073 46958.326 46958.326 -1180.3563 -1180.3563 Loop time of 81.9517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.764 hours/ns, 12.202 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 | 81.601 | 81.601 | 81.601 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11509 | 0.11509 | 0.11509 | 0.0 | 0.14 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.19338 | 0.19338 | 0.19338 | 0.0 | 0.24 Other | | 0.04214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804386 ave 804386 max 804386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804386 Ave neighs/atom = 201.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914891051186, Press = -0.646227513225441 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13803.727 -13803.727 -13943.702 -13943.702 270.79073 270.79073 46958.326 46958.326 -1180.3563 -1180.3563 58000 -13796.356 -13796.356 -13938.757 -13938.757 275.48549 275.48549 46911.997 46911.997 888.96862 888.96862 Loop time of 90.5445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.151 hours/ns, 11.044 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.172 | 90.172 | 90.172 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085128 | 0.085128 | 0.085128 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26524 | 0.26524 | 0.26524 | 0.0 | 0.29 Other | | 0.0217 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804092 ave 804092 max 804092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804092 Ave neighs/atom = 201.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89307700114, Press = -0.403336516515741 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13796.356 -13796.356 -13938.757 -13938.757 275.48549 275.48549 46911.997 46911.997 888.96862 888.96862 59000 -13798.29 -13798.29 -13938.009 -13938.009 270.29564 270.29564 46990.152 46990.152 -1345.7998 -1345.7998 Loop time of 96.6705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.853 hours/ns, 10.344 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.207 | 96.207 | 96.207 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32801 | 0.32801 | 0.32801 | 0.0 | 0.34 Other | | 0.02178 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804838 ave 804838 max 804838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804838 Ave neighs/atom = 201.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897444263005, Press = -0.99136472253051 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13798.29 -13798.29 -13938.009 -13938.009 270.29564 270.29564 46990.152 46990.152 -1345.7998 -1345.7998 60000 -13802.555 -13802.555 -13939.454 -13939.454 264.8404 264.8404 46916.304 46916.304 620.22953 620.22953 Loop time of 97.8851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.190 hours/ns, 10.216 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.553 | 97.553 | 97.553 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074674 | 0.074674 | 0.074674 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23566 | 0.23566 | 0.23566 | 0.0 | 0.24 Other | | 0.02195 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804202 ave 804202 max 804202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804202 Ave neighs/atom = 201.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911683742702, Press = 0.337572125198805 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13802.555 -13802.555 -13939.454 -13939.454 264.8404 264.8404 46916.304 46916.304 620.22953 620.22953 61000 -13796.02 -13796.02 -13939.573 -13939.573 277.71402 277.71402 46918.316 46918.316 624.18295 624.18295 Loop time of 94.5044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.251 hours/ns, 10.582 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.053 | 94.053 | 94.053 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27934 | 0.27934 | 0.27934 | 0.0 | 0.30 Other | | 0.02192 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804628 ave 804628 max 804628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804628 Ave neighs/atom = 201.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912745184425, Press = -1.0801769351185 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13796.02 -13796.02 -13939.573 -13939.573 277.71402 277.71402 46918.316 46918.316 624.18295 624.18295 62000 -13800.031 -13800.031 -13942.554 -13942.554 275.72166 275.72166 46963.467 46963.467 -1098.9805 -1098.9805 Loop time of 95.9313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.648 hours/ns, 10.424 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.528 | 95.528 | 95.528 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094534 | 0.094534 | 0.094534 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2869 | 0.2869 | 0.2869 | 0.0 | 0.30 Other | | 0.0221 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804576 ave 804576 max 804576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804576 Ave neighs/atom = 201.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925663890169, Press = -0.600539931915776 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13800.031 -13800.031 -13942.554 -13942.554 275.72166 275.72166 46963.467 46963.467 -1098.9805 -1098.9805 63000 -13797.674 -13797.674 -13940.918 -13940.918 277.11523 277.11523 46920.538 46920.538 415.38351 415.38351 Loop time of 90.7576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.210 hours/ns, 11.018 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.336 | 90.336 | 90.336 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26532 | 0.26532 | 0.26532 | 0.0 | 0.29 Other | | 0.04172 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804258 ave 804258 max 804258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804258 Ave neighs/atom = 201.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963030970878, Press = -0.546366501078997 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13797.674 -13797.674 -13940.918 -13940.918 277.11523 277.11523 46920.538 46920.538 415.38351 415.38351 64000 -13795.651 -13795.651 -13936.753 -13936.753 272.9703 272.9703 46969.965 46969.965 -575.8657 -575.8657 Loop time of 88.1857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.496 hours/ns, 11.340 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.826 | 87.826 | 87.826 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053636 | 0.053636 | 0.053636 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28447 | 0.28447 | 0.28447 | 0.0 | 0.32 Other | | 0.02177 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804416 ave 804416 max 804416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804416 Ave neighs/atom = 201.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975988824367, Press = -1.16013604003939 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13795.651 -13795.651 -13936.753 -13936.753 272.9703 272.9703 46969.965 46969.965 -575.8657 -575.8657 65000 -13800.78 -13800.78 -13939.373 -13939.373 268.11593 268.11593 46944.286 46944.286 -158.05459 -158.05459 Loop time of 78.4534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.793 hours/ns, 12.746 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.103 | 78.103 | 78.103 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09419 | 0.09419 | 0.09419 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23447 | 0.23447 | 0.23447 | 0.0 | 0.30 Other | | 0.02171 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804250 ave 804250 max 804250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804250 Ave neighs/atom = 201.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.992502465611, Press = 0.672659101541703 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13800.78 -13800.78 -13939.373 -13939.373 268.11593 268.11593 46944.286 46944.286 -158.05459 -158.05459 66000 -13802.95 -13802.95 -13943.156 -13943.156 271.23972 271.23972 46886.783 46886.783 1066.0074 1066.0074 Loop time of 72.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.118 hours/ns, 13.807 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.089 | 72.089 | 72.089 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073234 | 0.073234 | 0.073234 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22156 | 0.22156 | 0.22156 | 0.0 | 0.31 Other | | 0.04129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804486 ave 804486 max 804486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804486 Ave neighs/atom = 201.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991917821393, Press = -0.677155951255321 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13802.95 -13802.95 -13943.156 -13943.156 271.23972 271.23972 46886.783 46886.783 1066.0074 1066.0074 67000 -13798.477 -13798.477 -13939.929 -13939.929 273.64959 273.64959 46967.285 46967.285 -889.67297 -889.67297 Loop time of 67.4782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.744 hours/ns, 14.820 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.131 | 67.131 | 67.131 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073281 | 0.073281 | 0.073281 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25223 | 0.25223 | 0.25223 | 0.0 | 0.37 Other | | 0.02142 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804896 ave 804896 max 804896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804896 Ave neighs/atom = 201.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.965794695128, Press = -0.670707708133868 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13798.477 -13798.477 -13939.929 -13939.929 273.64959 273.64959 46967.285 46967.285 -889.67297 -889.67297 68000 -13799.823 -13799.823 -13940.105 -13940.105 271.38647 271.38647 46941.302 46941.302 -118.26628 -118.26628 Loop time of 75.2653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.907 hours/ns, 13.286 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.988 | 74.988 | 74.988 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053487 | 0.053487 | 0.053487 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20232 | 0.20232 | 0.20232 | 0.0 | 0.27 Other | | 0.02127 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804486 ave 804486 max 804486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804486 Ave neighs/atom = 201.121 Neighbor list builds = 0 Dangerous builds = 0 46936.1590580542 LAMMPS calculation completed it style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13758.259 -13758.259 -13917.985 -13917.985 309.00002 309.00002 47027.555 47027.555 680.08624 680.08624 69000 -13753.631 -13753.631 -13915.257 -13915.257 312.67669 312.67669 47069.926 47069.926 -142.29954 -142.29954 Loop time of 64.5526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.931 hours/ns, 15.491 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.257 | 64.257 | 64.257 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072282 | 0.072282 | 0.072282 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18183 | 0.18183 | 0.18183 | 0.0 | 0.28 Other | | 0.04107 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804256 ave 804256 max 804256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804256 Ave neighs/atom = 201.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386871021245, Press = 0.756225678204194 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13753.631 -13753.631 -13915.257 -13915.257 312.67669 312.67669 47069.926 47069.926 -142.29954 -142.29954 70000 -13757.304 -13757.304 -13919.255 -13919.255 313.30558 313.30558 47059.126 47059.126 -360.87558 -360.87558 Loop time of 64.8874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.024 hours/ns, 15.411 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.633 | 64.633 | 64.633 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051781 | 0.051781 | 0.051781 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 0.28 Other | | 0.02125 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804088 ave 804088 max 804088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804088 Ave neighs/atom = 201.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403446110445, Press = 0.0591296125642672 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13757.304 -13757.304 -13919.255 -13919.255 313.30558 313.30558 47059.126 47059.126 -360.87558 -360.87558 71000 -13747.742 -13747.742 -13914.22 -13914.22 322.06256 322.06256 47036.61 47036.61 1043.8465 1043.8465 Loop time of 66.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.610 hours/ns, 14.926 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.562 | 66.562 | 66.562 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092148 | 0.092148 | 0.092148 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32082 | 0.32082 | 0.32082 | 0.0 | 0.48 Other | | 0.0213 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803978 ave 803978 max 803978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803978 Ave neighs/atom = 200.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426239532533, Press = 0.169959361130253 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13747.742 -13747.742 -13914.22 -13914.22 322.06256 322.06256 47036.61 47036.61 1043.8465 1043.8465 72000 -13759.757 -13759.757 -13917.567 -13917.567 305.29378 305.29378 47017.763 47017.763 941.99488 941.99488 Loop time of 74.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.831 hours/ns, 13.335 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 | 74.696 | 74.696 | 74.696 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052748 | 0.052748 | 0.052748 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2018 | 0.2018 | 0.2018 | 0.0 | 0.27 Other | | 0.04116 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804686 ave 804686 max 804686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804686 Ave neighs/atom = 201.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441626758414, Press = 1.54362249550765 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13759.757 -13759.757 -13917.567 -13917.567 305.29378 305.29378 47017.763 47017.763 941.99488 941.99488 73000 -13751.753 -13751.753 -13915.843 -13915.843 317.44278 317.44278 47137.012 47137.012 -2233.447 -2233.447 Loop time of 74.3162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.643 hours/ns, 13.456 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 | 74.002 | 74.002 | 74.002 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11222 | 0.11222 | 0.11222 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1809 | 0.1809 | 0.1809 | 0.0 | 0.24 Other | | 0.02112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804530 ave 804530 max 804530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804530 Ave neighs/atom = 201.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441756397989, Press = 0.718354049170031 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13751.753 -13751.753 -13915.843 -13915.843 317.44278 317.44278 47137.012 47137.012 -2233.447 -2233.447 74000 -13755.371 -13755.371 -13916.119 -13916.119 310.97874 310.97874 47083.687 47083.687 -784.03106 -784.03106 Loop time of 72.3772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.105 hours/ns, 13.817 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.047 | 72.047 | 72.047 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071993 | 0.071993 | 0.071993 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23745 | 0.23745 | 0.23745 | 0.0 | 0.33 Other | | 0.02111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803390 ave 803390 max 803390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803390 Ave neighs/atom = 200.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469953848241, Press = 0.163638994531085 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13755.371 -13755.371 -13916.119 -13916.119 310.97874 310.97874 47083.687 47083.687 -784.03106 -784.03106 75000 -13755.508 -13755.508 -13919.296 -13919.296 316.85785 316.85785 47034.09 47034.09 398.73317 398.73317 Loop time of 71.6885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.913 hours/ns, 13.949 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 | 71.331 | 71.331 | 71.331 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093039 | 0.093039 | 0.093039 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24284 | 0.24284 | 0.24284 | 0.0 | 0.34 Other | | 0.02128 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803660 ave 803660 max 803660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803660 Ave neighs/atom = 200.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.471974025511, Press = 0.182596104378393 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13755.508 -13755.508 -13919.296 -13919.296 316.85785 316.85785 47034.09 47034.09 398.73317 398.73317 76000 -13760.815 -13760.815 -13922.236 -13922.236 312.27989 312.27989 47035.374 47035.374 -96.186423 -96.186423 Loop time of 75.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.872 hours/ns, 13.309 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 | 74.826 | 74.826 | 74.826 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051716 | 0.051716 | 0.051716 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24047 | 0.24047 | 0.24047 | 0.0 | 0.32 Other | | 0.02101 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803998 ave 803998 max 803998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803998 Ave neighs/atom = 201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480835686406, Press = 0.544363790093584 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13760.815 -13760.815 -13922.236 -13922.236 312.27989 312.27989 47035.374 47035.374 -96.186423 -96.186423 77000 -13754.316 -13754.316 -13916.03 -13916.03 312.84649 312.84649 47082.518 47082.518 -667.09398 -667.09398 Loop time of 98.9608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.489 hours/ns, 10.105 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.456 | 98.456 | 98.456 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35078 | 0.35078 | 0.35078 | 0.0 | 0.35 Other | | 0.04125 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803926 ave 803926 max 803926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803926 Ave neighs/atom = 200.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44938417336, Press = 0.669096708871232 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13754.316 -13754.316 -13916.03 -13916.03 312.84649 312.84649 47082.518 47082.518 -667.09398 -667.09398 78000 -13761.665 -13761.665 -13923.064 -13923.064 312.23696 312.23696 47094.156 47094.156 -1994.7526 -1994.7526 Loop time of 103.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.622 hours/ns, 9.705 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.72 | 102.72 | 102.72 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24176 | 0.24176 | 0.24176 | 0.0 | 0.23 Other | | 0.02123 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803834 ave 803834 max 803834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803834 Ave neighs/atom = 200.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432704986029, Press = -0.302650559755369 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13761.665 -13761.665 -13923.064 -13923.064 312.23696 312.23696 47094.156 47094.156 -1994.7526 -1994.7526 79000 -13756.634 -13756.634 -13920.649 -13920.649 317.29753 317.29753 46996.975 46996.975 1290.9053 1290.9053 Loop time of 112.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.249 hours/ns, 8.889 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.89 | 111.89 | 111.89 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41239 | 0.41239 | 0.41239 | 0.0 | 0.37 Other | | 0.0413 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803436 ave 803436 max 803436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803436 Ave neighs/atom = 200.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432495579158, Press = -0.21298403722001 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13756.634 -13756.634 -13920.649 -13920.649 317.29753 317.29753 46996.975 46996.975 1290.9053 1290.9053 80000 -13758.217 -13758.217 -13920.518 -13920.518 313.98193 313.98193 47017.363 47017.363 741.61848 741.61848 Loop time of 109.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.529 hours/ns, 9.099 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.34 | 109.34 | 109.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34125 | 0.34125 | 0.34125 | 0.0 | 0.31 Other | | 0.07144 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804252 ave 804252 max 804252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804252 Ave neighs/atom = 201.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448938054777, Press = 0.522353628211533 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13758.217 -13758.217 -13920.518 -13920.518 313.98193 313.98193 47017.363 47017.363 741.61848 741.61848 81000 -13758.179 -13758.179 -13917.689 -13917.689 308.58326 308.58326 47077.029 47077.029 -736.4578 -736.4578 Loop time of 110.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.656 hours/ns, 9.061 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.93 | 109.93 | 109.93 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10258 | 0.10258 | 0.10258 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29129 | 0.29129 | 0.29129 | 0.0 | 0.26 Other | | 0.04167 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804204 ave 804204 max 804204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804204 Ave neighs/atom = 201.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44556889598, Press = 0.658569116711363 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13758.179 -13758.179 -13917.689 -13917.689 308.58326 308.58326 47077.029 47077.029 -736.4578 -736.4578 82000 -13751.086 -13751.086 -13916.935 -13916.935 320.84631 320.84631 47088.238 47088.238 -812.06298 -812.06298 Loop time of 109.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.536 hours/ns, 9.097 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.4 | 109.4 | 109.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30165 | 0.30165 | 0.30165 | 0.0 | 0.27 Other | | 0.07872 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803772 ave 803772 max 803772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803772 Ave neighs/atom = 200.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42666638953, Press = -0.25926595519883 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13751.086 -13751.086 -13916.935 -13916.935 320.84631 320.84631 47088.238 47088.238 -812.06298 -812.06298 83000 -13757.375 -13757.375 -13918.973 -13918.973 312.62243 312.62243 46997.786 46997.786 1454.3354 1454.3354 Loop time of 106.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.719 hours/ns, 9.347 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.42 | 106.42 | 106.42 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18288 | 0.18288 | 0.18288 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36446 | 0.36446 | 0.36446 | 0.0 | 0.34 Other | | 0.02136 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803810 ave 803810 max 803810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803810 Ave neighs/atom = 200.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437305950748, Press = 0.218929509736962 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13757.375 -13757.375 -13918.973 -13918.973 312.62243 312.62243 46997.786 46997.786 1454.3354 1454.3354 84000 -13755.869 -13755.869 -13917.201 -13917.201 312.10859 312.10859 47032.973 47032.973 649.6713 649.6713 Loop time of 110.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.798 hours/ns, 9.019 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.35 | 110.35 | 110.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35211 | 0.35211 | 0.35211 | 0.0 | 0.32 Other | | 0.0415 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804574 ave 804574 max 804574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804574 Ave neighs/atom = 201.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462464478201, Press = 1.05075980160585 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13755.869 -13755.869 -13917.201 -13917.201 312.10859 312.10859 47032.973 47032.973 649.6713 649.6713 85000 -13752.739 -13752.739 -13916.561 -13916.561 316.92515 316.92515 47149.432 47149.432 -2623.8066 -2623.8066 Loop time of 109.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.472 hours/ns, 9.116 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.24 | 109.24 | 109.24 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17183 | 0.17183 | 0.17183 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22188 | 0.22188 | 0.22188 | 0.0 | 0.20 Other | | 0.06154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804316 ave 804316 max 804316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804316 Ave neighs/atom = 201.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458329179883, Press = 0.490763567002929 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13752.739 -13752.739 -13916.561 -13916.561 316.92515 316.92515 47149.432 47149.432 -2623.8066 -2623.8066 86000 -13759.074 -13759.074 -13918.128 -13918.128 307.70054 307.70054 47059.018 47059.018 -251.05258 -251.05258 Loop time of 110.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.560 hours/ns, 9.089 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.44 | 109.44 | 109.44 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42908 | 0.42908 | 0.42908 | 0.0 | 0.39 Other | | 0.02155 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803188 ave 803188 max 803188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803188 Ave neighs/atom = 200.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461489466293, Press = -0.34159300275008 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13759.074 -13759.074 -13918.128 -13918.128 307.70054 307.70054 47059.018 47059.018 -251.05258 -251.05258 87000 -13754.861 -13754.861 -13919.68 -13919.68 318.85292 318.85292 47023.629 47023.629 668.40825 668.40825 Loop time of 109.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.490 hours/ns, 9.110 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.11 | 109.11 | 109.11 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17273 | 0.17273 | 0.17273 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43677 | 0.43677 | 0.43677 | 0.0 | 0.40 Other | | 0.04136 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803906 ave 803906 max 803906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803906 Ave neighs/atom = 200.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479378826957, Press = 0.3459371879017 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13754.861 -13754.861 -13919.68 -13919.68 318.85292 318.85292 47023.629 47023.629 668.40825 668.40825 88000 -13752.579 -13752.579 -13917.472 -13917.472 318.99596 318.99596 47051.637 47051.637 118.55887 118.55887 Loop time of 112.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.357 hours/ns, 8.859 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.33 | 112.33 | 112.33 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40054 | 0.40054 | 0.40054 | 0.0 | 0.35 Other | | 0.02111 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804252 ave 804252 max 804252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804252 Ave neighs/atom = 201.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484801230375, Press = 0.549410643352861 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13752.579 -13752.579 -13917.472 -13917.472 318.99596 318.99596 47051.637 47051.637 118.55887 118.55887 89000 -13757.053 -13757.053 -13918.281 -13918.281 311.90678 311.90678 47088.457 47088.457 -1157.6072 -1157.6072 Loop time of 110.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.810 hours/ns, 9.016 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.46 | 110.46 | 110.46 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25218 | 0.25218 | 0.25218 | 0.0 | 0.23 Other | | 0.08205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804084 ave 804084 max 804084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804084 Ave neighs/atom = 201.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493960757301, Press = 0.31771960484181 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13757.053 -13757.053 -13918.281 -13918.281 311.90678 311.90678 47088.457 47088.457 -1157.6072 -1157.6072 90000 -13755.89 -13755.89 -13916.276 -13916.276 310.2775 310.2775 47033.658 47033.658 737.97826 737.97826 Loop time of 110.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.773 hours/ns, 9.027 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.29 | 110.29 | 110.29 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072849 | 0.072849 | 0.072849 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38236 | 0.38236 | 0.38236 | 0.0 | 0.35 Other | | 0.04144 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803494 ave 803494 max 803494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803494 Ave neighs/atom = 200.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482497069634, Press = -0.801504138770705 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13755.89 -13755.89 -13916.276 -13916.276 310.2775 310.2775 47033.658 47033.658 737.97826 737.97826 91000 -13757.979 -13757.979 -13922.005 -13922.005 317.31993 317.31993 46972.164 46972.164 1843.2954 1843.2954 Loop time of 112.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.231 hours/ns, 8.894 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.82 | 111.82 | 111.82 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44259 | 0.44259 | 0.44259 | 0.0 | 0.39 Other | | 0.04152 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804190 ave 804190 max 804190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804190 Ave neighs/atom = 201.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485020048924, Press = 0.562046893167871 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13757.979 -13757.979 -13922.005 -13922.005 317.31993 317.31993 46972.164 46972.164 1843.2954 1843.2954 92000 -13752.284 -13752.284 -13915.719 -13915.719 316.1755 316.1755 47072.704 47072.704 -227.72583 -227.72583 Loop time of 107.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.939 hours/ns, 9.278 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.26 | 107.26 | 107.26 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17248 | 0.17248 | 0.17248 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32598 | 0.32598 | 0.32598 | 0.0 | 0.30 Other | | 0.02126 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804390 ave 804390 max 804390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804390 Ave neighs/atom = 201.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.483333616184, Press = 0.81261208190267 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13752.284 -13752.284 -13915.719 -13915.719 316.1755 316.1755 47072.704 47072.704 -227.72583 -227.72583 93000 -13760.48 -13760.48 -13920.196 -13920.196 308.98232 308.98232 47097.778 47097.778 -1706.8504 -1706.8504 Loop time of 112.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.166 hours/ns, 8.913 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.77 | 111.77 | 111.77 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30918 | 0.30918 | 0.30918 | 0.0 | 0.28 Other | | 0.02134 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803952 ave 803952 max 803952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803952 Ave neighs/atom = 200.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460337334121, Press = 0.606693603817164 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13760.48 -13760.48 -13920.196 -13920.196 308.98232 308.98232 47097.778 47097.778 -1706.8504 -1706.8504 94000 -13754.374 -13754.374 -13917.444 -13917.444 315.47037 315.47037 47059.979 47059.979 -109.21856 -109.21856 Loop time of 113.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.549 hours/ns, 8.805 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.99 | 112.99 | 112.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41222 | 0.41222 | 0.41222 | 0.0 | 0.36 Other | | 0.0214 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803462 ave 803462 max 803462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803462 Ave neighs/atom = 200.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446232723893, Press = -0.198497456397227 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13754.374 -13754.374 -13917.444 -13917.444 315.47037 315.47037 47059.979 47059.979 -109.21856 -109.21856 95000 -13757.933 -13757.933 -13920.484 -13920.484 314.46712 314.46712 47028.236 47028.236 426.87496 426.87496 Loop time of 107.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.975 hours/ns, 9.267 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.36 | 107.36 | 107.36 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35253 | 0.35253 | 0.35253 | 0.0 | 0.33 Other | | 0.0615 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803916 ave 803916 max 803916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803916 Ave neighs/atom = 200.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422503177872, Press = 0.461146762222013 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13757.933 -13757.933 -13920.484 -13920.484 314.46712 314.46712 47028.236 47028.236 426.87496 426.87496 96000 -13755.694 -13755.694 -13917.365 -13917.365 312.76423 312.76423 47054.742 47054.742 29.998854 29.998854 Loop time of 108.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.214 hours/ns, 9.194 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.31 | 108.31 | 108.31 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092205 | 0.092205 | 0.092205 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30391 | 0.30391 | 0.30391 | 0.0 | 0.28 Other | | 0.06126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804118 ave 804118 max 804118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804118 Ave neighs/atom = 201.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41575915304, Press = 0.565282295789633 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13755.694 -13755.694 -13917.365 -13917.365 312.76423 312.76423 47054.742 47054.742 29.998854 29.998854 97000 -13754.991 -13754.991 -13917.603 -13917.603 314.58499 314.58499 47094.282 47094.282 -1160.5069 -1160.5069 Loop time of 107.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.786 hours/ns, 9.326 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.74 | 106.74 | 106.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092629 | 0.092629 | 0.092629 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34148 | 0.34148 | 0.34148 | 0.0 | 0.32 Other | | 0.06127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803826 ave 803826 max 803826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803826 Ave neighs/atom = 200.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395042346692, Press = 0.318336811493229 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13754.991 -13754.991 -13917.603 -13917.603 314.58499 314.58499 47094.282 47094.282 -1160.5069 -1160.5069 98000 -13760.398 -13760.398 -13918.663 -13918.663 306.17348 306.17348 47058.192 47058.192 -368.82771 -368.82771 Loop time of 115.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.032 hours/ns, 8.672 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071982 | 0.071982 | 0.071982 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41136 | 0.41136 | 0.41136 | 0.0 | 0.36 Other | | 0.02119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803616 ave 803616 max 803616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803616 Ave neighs/atom = 200.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373749690578, Press = 0.0626479347228795 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13760.398 -13760.398 -13918.663 -13918.663 306.17348 306.17348 47058.192 47058.192 -368.82771 -368.82771 99000 -13753.212 -13753.212 -13916.598 -13916.598 316.08075 316.08075 47032.543 47032.543 799.25088 799.25088 Loop time of 123.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.173 hours/ns, 8.128 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.49 | 122.49 | 122.49 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38071 | 0.38071 | 0.38071 | 0.0 | 0.31 Other | | 0.02122 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803764 ave 803764 max 803764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803764 Ave neighs/atom = 200.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380143289387, Press = 0.339410260232901 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13753.212 -13753.212 -13916.598 -13916.598 316.08075 316.08075 47032.543 47032.543 799.25088 799.25088 100000 -13756.669 -13756.669 -13915.898 -13915.898 308.03983 308.03983 47049.968 47049.968 272.62075 272.62075 Loop time of 126.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.043 hours/ns, 7.927 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.44 | 125.44 | 125.44 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47119 | 0.47119 | 0.47119 | 0.0 | 0.37 Other | | 0.1112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804258 ave 804258 max 804258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804258 Ave neighs/atom = 201.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388644504172, Press = 0.487411089784888 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13756.669 -13756.669 -13915.898 -13915.898 308.03983 308.03983 47049.968 47049.968 272.62075 272.62075 101000 -13759.064 -13759.064 -13920.405 -13920.405 312.12657 312.12657 47046.108 47046.108 -193.20509 -193.20509 Loop time of 127.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.436 hours/ns, 7.839 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.92 | 126.92 | 126.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.09 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45089 | 0.45089 | 0.45089 | 0.0 | 0.35 Other | | 0.08114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803874 ave 803874 max 803874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803874 Ave neighs/atom = 200.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400510799377, Press = 0.393844409419207 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13759.064 -13759.064 -13920.405 -13920.405 312.12657 312.12657 47046.108 47046.108 -193.20509 -193.20509 102000 -13751.309 -13751.309 -13915.304 -13915.304 317.26037 317.26037 47060.88 47060.88 159.95189 159.95189 Loop time of 128.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.63 | 127.63 | 127.63 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.10 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.37913 | 0.37913 | 0.37913 | 0.0 | 0.30 Other | | 0.06124 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803968 ave 803968 max 803968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803968 Ave neighs/atom = 200.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397200451896, Press = -0.04425359177017 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13751.309 -13751.309 -13915.304 -13915.304 317.26037 317.26037 47060.88 47060.88 159.95189 159.95189 103000 -13756.895 -13756.895 -13918.627 -13918.627 312.88081 312.88081 47009.127 47009.127 1186.6735 1186.6735 Loop time of 126.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.122 hours/ns, 7.909 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.74 | 125.74 | 125.74 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43165 | 0.43165 | 0.43165 | 0.0 | 0.34 Other | | 0.1015 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803896 ave 803896 max 803896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803896 Ave neighs/atom = 200.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406829259536, Press = 0.477333188408946 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13756.895 -13756.895 -13918.627 -13918.627 312.88081 312.88081 47009.127 47009.127 1186.6735 1186.6735 104000 -13748.631 -13748.631 -13914.828 -13914.828 321.51945 321.51945 47096.347 47096.347 -841.62956 -841.62956 Loop time of 123.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.416 hours/ns, 8.071 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.37 | 123.37 | 123.37 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18245 | 0.18245 | 0.18245 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3016 | 0.3016 | 0.3016 | 0.0 | 0.24 Other | | 0.03887 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804580 ave 804580 max 804580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804580 Ave neighs/atom = 201.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417555787222, Press = 0.830123245192045 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13748.631 -13748.631 -13914.828 -13914.828 321.51945 321.51945 47096.347 47096.347 -841.62956 -841.62956 105000 -13759.082 -13759.082 -13917.397 -13917.397 306.27204 306.27204 47084.552 47084.552 -980.96299 -980.96299 Loop time of 126.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.682 ns/day, 35.198 hours/ns, 7.892 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.12 | 126.12 | 126.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34016 | 0.34016 | 0.34016 | 0.0 | 0.27 Other | | 0.1012 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803738 ave 803738 max 803738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803738 Ave neighs/atom = 200.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424102623566, Press = 0.129258589978712 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13759.082 -13759.082 -13917.397 -13917.397 306.27204 306.27204 47084.552 47084.552 -980.96299 -980.96299 106000 -13755.628 -13755.628 -13918.334 -13918.334 314.7663 314.7663 47046.988 47046.988 150.05215 150.05215 Loop time of 121.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.752 hours/ns, 8.230 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.81 | 120.81 | 120.81 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1997 | 0.1997 | 0.1997 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40034 | 0.40034 | 0.40034 | 0.0 | 0.33 Other | | 0.1011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803658 ave 803658 max 803658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803658 Ave neighs/atom = 200.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404757159294, Press = 0.111478006130332 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13755.628 -13755.628 -13918.334 -13918.334 314.7663 314.7663 47046.988 47046.988 150.05215 150.05215 107000 -13758.87 -13758.87 -13919.266 -13919.266 310.29719 310.29719 47035.671 47035.671 285.76835 285.76835 Loop time of 121.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.749 hours/ns, 8.231 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.93 | 120.93 | 120.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37245 | 0.37245 | 0.37245 | 0.0 | 0.31 Other | | 0.02119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803948 ave 803948 max 803948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803948 Ave neighs/atom = 200.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400769949746, Press = 0.232241304024942 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13758.87 -13758.87 -13919.266 -13919.266 310.29719 310.29719 47035.671 47035.671 285.76835 285.76835 108000 -13758.191 -13758.191 -13916.201 -13916.201 305.68121 305.68121 47027.731 47027.731 826.6102 826.6102 Loop time of 120.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.527 hours/ns, 8.285 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.18 | 120.18 | 120.18 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 0.28 Other | | 0.06135 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804182 ave 804182 max 804182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804182 Ave neighs/atom = 201.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402070453235, Press = 0.365209067682039 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13758.191 -13758.191 -13916.201 -13916.201 305.68121 305.68121 47027.731 47027.731 826.6102 826.6102 109000 -13751.956 -13751.956 -13915.233 -13915.233 315.87121 315.87121 47080.692 47080.692 -450.90225 -450.90225 Loop time of 119.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.313 hours/ns, 8.339 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.3 | 119.3 | 119.3 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43181 | 0.43181 | 0.43181 | 0.0 | 0.36 Other | | 0.04129 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804268 ave 804268 max 804268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804268 Ave neighs/atom = 201.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417806815519, Press = 0.519845124401879 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13751.956 -13751.956 -13915.233 -13915.233 315.87121 315.87121 47080.692 47080.692 -450.90225 -450.90225 110000 -13760.867 -13760.867 -13920.737 -13920.737 309.2788 309.2788 47113.744 47113.744 -2200.2291 -2200.2291 Loop time of 123.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.295 hours/ns, 8.100 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.77 | 122.77 | 122.77 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5018 | 0.5018 | 0.5018 | 0.0 | 0.41 Other | | 0.04117 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803784 ave 803784 max 803784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803784 Ave neighs/atom = 200.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402128021942, Press = -0.176707542806663 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13760.867 -13760.867 -13920.737 -13920.737 309.2788 309.2788 47113.744 47113.744 -2200.2291 -2200.2291 111000 -13752.889 -13752.889 -13917.543 -13917.543 318.53327 318.53327 47012.27 47012.27 1269.1492 1269.1492 Loop time of 121.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.769 hours/ns, 8.226 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.85 | 120.85 | 120.85 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20372 | 0.20372 | 0.20372 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43013 | 0.43013 | 0.43013 | 0.0 | 0.35 Other | | 0.08114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803274 ave 803274 max 803274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803274 Ave neighs/atom = 200.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398602710153, Press = -0.111813954010634 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13752.889 -13752.889 -13917.543 -13917.543 318.53327 318.53327 47012.27 47012.27 1269.1492 1269.1492 112000 -13757.642 -13757.642 -13917.974 -13917.974 310.17415 310.17415 47030.759 47030.759 590.10455 590.10455 Loop time of 120.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.490 hours/ns, 8.294 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.06 | 120.06 | 120.06 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072406 | 0.072406 | 0.072406 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40126 | 0.40126 | 0.40126 | 0.0 | 0.33 Other | | 0.03127 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804538 ave 804538 max 804538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804538 Ave neighs/atom = 201.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378452230261, Press = 0.505611831607269 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13757.642 -13757.642 -13917.974 -13917.974 310.17415 310.17415 47030.759 47030.759 590.10455 590.10455 113000 -13757.706 -13757.706 -13918.503 -13918.503 311.07292 311.07292 47069.129 47069.129 -604.95524 -604.95524 Loop time of 122.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.001 hours/ns, 8.170 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.68 | 121.68 | 121.68 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.09 Output | 0.014085 | 0.014085 | 0.014085 | 0.0 | 0.01 Modify | 0.49461 | 0.49461 | 0.49461 | 0.0 | 0.40 Other | | 0.1014 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804106 ave 804106 max 804106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804106 Ave neighs/atom = 201.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368708255386, Press = 0.170738773294743 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13757.706 -13757.706 -13918.503 -13918.503 311.07292 311.07292 47069.129 47069.129 -604.95524 -604.95524 114000 -13746.643 -13746.643 -13915.279 -13915.279 326.23784 326.23784 47039.364 47039.364 861.5647 861.5647 Loop time of 122.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.912 hours/ns, 8.191 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.66 | 121.66 | 121.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05221 | 0.05221 | 0.05221 | 0.0 | 0.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35264 | 0.35264 | 0.35264 | 0.0 | 0.29 Other | | 0.0213 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803732 ave 803732 max 803732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803732 Ave neighs/atom = 200.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377868581516, Press = 0.068001157867346 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13746.643 -13746.643 -13915.279 -13915.279 326.23784 326.23784 47039.364 47039.364 861.5647 861.5647 115000 -13758.17 -13758.17 -13919.46 -13919.46 312.02629 312.02629 46993.22 46993.22 1493.251 1493.251 Loop time of 118.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.858 hours/ns, 8.454 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.77 | 117.77 | 117.77 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35102 | 0.35102 | 0.35102 | 0.0 | 0.30 Other | | 0.06068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804094 ave 804094 max 804094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804094 Ave neighs/atom = 201.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391251514053, Press = 0.821970710046374 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13758.17 -13758.17 -13919.46 -13919.46 312.02629 312.02629 46993.22 46993.22 1493.251 1493.251 116000 -13756.55 -13756.55 -13918.544 -13918.544 313.38852 313.38852 47098.005 47098.005 -1420.2329 -1420.2329 Loop time of 120.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.380 hours/ns, 8.322 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.61 | 119.61 | 119.61 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3203 | 0.3203 | 0.3203 | 0.0 | 0.27 Other | | 0.07141 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804550 ave 804550 max 804550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804550 Ave neighs/atom = 201.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387124513691, Press = 0.418978820216462 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13756.55 -13756.55 -13918.544 -13918.544 313.38852 313.38852 47098.005 47098.005 -1420.2329 -1420.2329 117000 -13757.971 -13757.971 -13918.792 -13918.792 311.11937 311.11937 47051.945 47051.945 -134.77096 -134.77096 Loop time of 120.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.479 hours/ns, 8.297 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.83 | 119.83 | 119.83 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44286 | 0.44286 | 0.44286 | 0.0 | 0.37 Other | | 0.1214 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803796 ave 803796 max 803796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803796 Ave neighs/atom = 200.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366371112073, Press = -0.00553610784054862 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13757.971 -13757.971 -13918.792 -13918.792 311.11937 311.11937 47051.945 47051.945 -134.77096 -134.77096 118000 -13759.194 -13759.194 -13918.997 -13918.997 309.14842 309.14842 47014.274 47014.274 947.36642 947.36642 Loop time of 122.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.012 hours/ns, 8.167 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.72 | 121.72 | 121.72 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19331 | 0.19331 | 0.19331 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47171 | 0.47171 | 0.47171 | 0.0 | 0.39 Other | | 0.06121 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804088 ave 804088 max 804088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804088 Ave neighs/atom = 201.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357075329517, Press = 0.167611289582584 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13759.194 -13759.194 -13918.997 -13918.997 309.14842 309.14842 47014.274 47014.274 947.36642 947.36642 119000 -13757.804 -13757.804 -13915.814 -13915.814 305.6802 305.6802 47054.91 47054.91 92.544431 92.544431 Loop time of 118.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.915 hours/ns, 8.439 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.02 | 118.02 | 118.02 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092392 | 0.092392 | 0.092392 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30357 | 0.30357 | 0.30357 | 0.0 | 0.26 Other | | 0.08145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804384 ave 804384 max 804384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804384 Ave neighs/atom = 201.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.336791854078, Press = 0.359667380761573 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13757.804 -13757.804 -13915.814 -13915.814 305.6802 305.6802 47054.91 47054.91 92.544431 92.544431 120000 -13758.402 -13758.402 -13916.813 -13916.813 306.45692 306.45692 47058.903 47058.903 -144.70067 -144.70067 Loop time of 120.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.348 hours/ns, 8.330 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.62 | 119.62 | 119.62 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092102 | 0.092102 | 0.092102 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28012 | 0.28012 | 0.28012 | 0.0 | 0.23 Other | | 0.06111 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804116 ave 804116 max 804116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804116 Ave neighs/atom = 201.029 Neighbor list builds = 0 Dangerous builds = 0 47053.3738060592 LAMMPS calculation completed