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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000458002 secs Initial system volume: 43544.4051709683 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17380.164 -17380.164 -17542.035 -17542.035 313.15 313.15 43544.405 43544.405 3970.6007 3970.6007 1000 -17211.878 -17211.878 -17373.968 -17373.968 313.57447 313.57447 43920.518 43920.518 -180.24921 -180.24921 Loop time of 65.0778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.077 hours/ns, 15.366 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.438 | 64.438 | 64.438 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20734 | 0.20734 | 0.20734 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38922 | 0.38922 | 0.38922 | 0.0 | 0.60 Other | | 0.0436 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17211.878 -17211.878 -17373.968 -17373.968 313.57447 313.57447 43920.518 43920.518 -180.24921 -180.24921 2000 -17221.26 -17221.26 -17378.949 -17378.949 305.05914 305.05914 43919.858 43919.858 -643.16446 -643.16446 Loop time of 71.5063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.863 hours/ns, 13.985 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.979 | 70.979 | 70.979 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.35642 | 0.35642 | 0.35642 | 0.0 | 0.50 Other | | 0.02306 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33021e+06 ave 1.33021e+06 max 1.33021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330212 Ave neighs/atom = 332.553 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17221.26 -17221.26 -17378.949 -17378.949 305.05914 305.05914 43919.858 43919.858 -643.16446 -643.16446 3000 -17220.33 -17220.33 -17380.97 -17380.97 310.76964 310.76964 43868.378 43868.378 1129.858 1129.858 Loop time of 69.8756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.410 hours/ns, 14.311 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.334 | 69.334 | 69.334 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16839 | 0.16839 | 0.16839 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31008 | 0.31008 | 0.31008 | 0.0 | 0.44 Other | | 0.0632 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32996e+06 ave 1.32996e+06 max 1.32996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329964 Ave neighs/atom = 332.491 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17220.33 -17220.33 -17380.97 -17380.97 310.76964 310.76964 43868.378 43868.378 1129.858 1129.858 4000 -17216.811 -17216.811 -17377.854 -17377.854 311.54772 311.54772 43888.712 43888.712 618.46342 618.46342 Loop time of 68.1225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.923 hours/ns, 14.679 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.533 | 67.533 | 67.533 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43893 | 0.43893 | 0.43893 | 0.0 | 0.64 Other | | 0.02341 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33142e+06 ave 1.33142e+06 max 1.33142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331420 Ave neighs/atom = 332.855 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17216.811 -17216.811 -17377.854 -17377.854 311.54772 311.54772 43888.712 43888.712 618.46342 618.46342 5000 -17222.49 -17222.49 -17382.881 -17382.881 310.28583 310.28583 43942.318 43942.318 -1695.4579 -1695.4579 Loop time of 79.7678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.158 hours/ns, 12.536 timestepss 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 | 80.635 | 80.635 | 80.635 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44079 | 0.44079 | 0.44079 | 0.0 | 0.54 Other | | 0.06296 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32846e+06 ave 1.32846e+06 max 1.32846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328464 Ave neighs/atom = 332.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.123086093583, Press = 256.38490065433 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17263.358 -17263.358 -17403.851 -17403.851 271.79267 271.79267 43899.918 43899.918 -1817.5546 -1817.5546 6000 -17259.183 -17259.183 -17400.18 -17400.18 272.76855 272.76855 43886.15 43886.15 -1104.7365 -1104.7365 Loop time of 82.7101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.975 hours/ns, 12.090 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.929 | 81.929 | 81.929 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22505 | 0.22505 | 0.22505 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53266 | 0.53266 | 0.53266 | 0.0 | 0.64 Other | | 0.02318 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32728e+06 ave 1.32728e+06 max 1.32728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327278 Ave neighs/atom = 331.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.663980016248, Press = 27.2484201830878 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17259.183 -17259.183 -17400.18 -17400.18 272.76855 272.76855 43886.15 43886.15 -1104.7365 -1104.7365 7000 -17264.002 -17264.002 -17401.087 -17401.087 265.20171 265.20171 43903.128 43903.128 -1934.9569 -1934.9569 Loop time of 81.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.527 hours/ns, 12.331 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.287 | 80.287 | 80.287 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18874 | 0.18874 | 0.18874 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45604 | 0.45604 | 0.45604 | 0.0 | 0.56 Other | | 0.1633 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32839e+06 ave 1.32839e+06 max 1.32839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328386 Ave neighs/atom = 332.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991699107989, Press = -5.0205715111215 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17264.002 -17264.002 -17401.087 -17401.087 265.20171 265.20171 43903.128 43903.128 -1934.9569 -1934.9569 8000 -17260.392 -17260.392 -17398.786 -17398.786 267.73364 267.73364 43877.601 43877.601 -831.53726 -831.53726 Loop time of 81.6748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.687 hours/ns, 12.244 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 | 80.901 | 80.901 | 80.901 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5631 | 0.5631 | 0.5631 | 0.0 | 0.69 Other | | 0.02309 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32844e+06 ave 1.32844e+06 max 1.32844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328438 Ave neighs/atom = 332.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811317447196, Press = -8.39068662765824 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17260.392 -17260.392 -17398.786 -17398.786 267.73364 267.73364 43877.601 43877.601 -831.53726 -831.53726 9000 -17262.321 -17262.321 -17406.903 -17406.903 279.70335 279.70335 43859.924 43859.924 -456.33255 -456.33255 Loop time of 83.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.317 hours/ns, 11.913 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.352 | 83.352 | 83.352 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41635 | 0.41635 | 0.41635 | 0.0 | 0.50 Other | | 0.05323 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32919e+06 ave 1.32919e+06 max 1.32919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329188 Ave neighs/atom = 332.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714622428104, Press = -2.76432344242908 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17262.321 -17262.321 -17406.903 -17406.903 279.70335 279.70335 43859.924 43859.924 -456.33255 -456.33255 10000 -17261.295 -17261.295 -17400.983 -17400.983 270.23474 270.23474 43842.756 43842.756 509.24141 509.24141 Loop time of 78.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.764 hours/ns, 12.763 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 | 77.86 | 77.86 | 77.86 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27793 | 0.27793 | 0.27793 | 0.0 | 0.35 Other | | 0.08294 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3288e+06 ave 1.3288e+06 max 1.3288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328802 Ave neighs/atom = 332.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.763865947541, Press = 5.35807346147798 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17261.295 -17261.295 -17400.983 -17400.983 270.23474 270.23474 43842.756 43842.756 509.24141 509.24141 11000 -17264.043 -17264.043 -17404.28 -17404.28 271.2979 271.2979 43818.736 43818.736 1320.8554 1320.8554 Loop time of 88.5048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.585 hours/ns, 11.299 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.719 | 87.719 | 87.719 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18826 | 0.18826 | 0.18826 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53422 | 0.53422 | 0.53422 | 0.0 | 0.60 Other | | 0.06292 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33081e+06 ave 1.33081e+06 max 1.33081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330812 Ave neighs/atom = 332.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.438307679166, Press = 6.80895151720997 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17264.043 -17264.043 -17404.28 -17404.28 271.2979 271.2979 43818.736 43818.736 1320.8554 1320.8554 12000 -17262.024 -17262.024 -17405.712 -17405.712 277.97284 277.97284 43811.628 43811.628 1434.5272 1434.5272 Loop time of 90.3183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.088 hours/ns, 11.072 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.549 | 89.549 | 89.549 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20821 | 0.20821 | 0.20821 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5381 | 0.5381 | 0.5381 | 0.0 | 0.60 Other | | 0.02271 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33105e+06 ave 1.33105e+06 max 1.33105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331052 Ave neighs/atom = 332.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.484233684312, Press = 7.53499391239568 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17262.024 -17262.024 -17405.712 -17405.712 277.97284 277.97284 43811.628 43811.628 1434.5272 1434.5272 13000 -17259.121 -17259.121 -17401.301 -17401.301 275.05675 275.05675 43771.715 43771.715 3240.0325 3240.0325 Loop time of 89.2839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.801 hours/ns, 11.200 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.522 | 88.522 | 88.522 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18794 | 0.18794 | 0.18794 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5055 | 0.5055 | 0.5055 | 0.0 | 0.57 Other | | 0.06858 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33114e+06 ave 1.33114e+06 max 1.33114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331140 Ave neighs/atom = 332.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.405803996893, Press = 14.8289920840927 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17259.121 -17259.121 -17401.301 -17401.301 275.05675 275.05675 43771.715 43771.715 3240.0325 3240.0325 14000 -17264.163 -17264.163 -17403.717 -17403.717 269.97772 269.97772 43844.761 43844.761 140.3217 140.3217 Loop time of 93.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.856 hours/ns, 10.743 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.142 | 92.142 | 92.142 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26821 | 0.26821 | 0.26821 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.6064 | 0.6064 | 0.6064 | 0.0 | 0.65 Other | | 0.06309 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33365e+06 ave 1.33365e+06 max 1.33365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333654 Ave neighs/atom = 333.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.398703363245, Press = 9.45704023549334 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17264.163 -17264.163 -17403.717 -17403.717 269.97772 269.97772 43844.761 43844.761 140.3217 140.3217 15000 -17259.291 -17259.291 -17398.663 -17398.663 269.62481 269.62481 43867.727 43867.727 -431.79002 -431.79002 Loop time of 91.1053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.307 hours/ns, 10.976 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.227 | 90.227 | 90.227 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21783 | 0.21783 | 0.21783 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.607 | 0.607 | 0.607 | 0.0 | 0.67 Other | | 0.05348 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33038e+06 ave 1.33038e+06 max 1.33038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330376 Ave neighs/atom = 332.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.423709763952, Press = 6.63818173464092 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17259.291 -17259.291 -17398.663 -17398.663 269.62481 269.62481 43867.727 43867.727 -431.79002 -431.79002 16000 -17264.867 -17264.867 -17405.872 -17405.872 272.78379 272.78379 43871.068 43871.068 -896.38768 -896.38768 Loop time of 93.1678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.880 hours/ns, 10.733 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.28 | 92.28 | 92.28 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2783 | 0.2783 | 0.2783 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52656 | 0.52656 | 0.52656 | 0.0 | 0.57 Other | | 0.08319 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32963e+06 ave 1.32963e+06 max 1.32963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329626 Ave neighs/atom = 332.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.381656810379, Press = 3.18170080208302 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17264.867 -17264.867 -17405.872 -17405.872 272.78379 272.78379 43871.068 43871.068 -896.38768 -896.38768 17000 -17258.736 -17258.736 -17401.659 -17401.659 276.49524 276.49524 43893.955 43893.955 -1419.3221 -1419.3221 Loop time of 100.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.879 hours/ns, 9.964 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.4 | 99.4 | 99.4 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2485 | 0.2485 | 0.2485 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.64401 | 0.64401 | 0.64401 | 0.0 | 0.64 Other | | 0.07319 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32832e+06 ave 1.32832e+06 max 1.32832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328318 Ave neighs/atom = 332.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.35659343462, Press = 1.81517680482206 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17258.736 -17258.736 -17401.659 -17401.659 276.49524 276.49524 43893.955 43893.955 -1419.3221 -1419.3221 18000 -17263.177 -17263.177 -17402.476 -17402.476 269.48312 269.48312 43896.407 43896.407 -1621.2172 -1621.2172 Loop time of 101.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.217 hours/ns, 9.844 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.68 | 100.68 | 100.68 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22857 | 0.22857 | 0.22857 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55286 | 0.55286 | 0.55286 | 0.0 | 0.54 Other | | 0.1233 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32796e+06 ave 1.32796e+06 max 1.32796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327958 Ave neighs/atom = 331.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.301506779619, Press = -1.72485153143993 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17263.177 -17263.177 -17402.476 -17402.476 269.48312 269.48312 43896.407 43896.407 -1621.2172 -1621.2172 19000 -17261.995 -17261.995 -17402.505 -17402.505 271.82702 271.82702 43870.58 43870.58 -773.76406 -773.76406 Loop time of 98.0456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.235 hours/ns, 10.199 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.339 | 97.339 | 97.339 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23735 | 0.23735 | 0.23735 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44594 | 0.44594 | 0.44594 | 0.0 | 0.45 Other | | 0.02291 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32742e+06 ave 1.32742e+06 max 1.32742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327418 Ave neighs/atom = 331.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.348182869547, Press = -1.40623276809076 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17261.995 -17261.995 -17402.505 -17402.505 271.82702 271.82702 43870.58 43870.58 -773.76406 -773.76406 20000 -17260.515 -17260.515 -17401.062 -17401.062 271.89793 271.89793 43848.91 43848.91 275.41704 275.41704 Loop time of 97.8679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.186 hours/ns, 10.218 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.17 | 97.17 | 97.17 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 0.17 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.4652 | 0.4652 | 0.4652 | 0.0 | 0.48 Other | | 0.06303 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32855e+06 ave 1.32855e+06 max 1.32855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328552 Ave neighs/atom = 332.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.457056120131, Press = -0.53087994698944 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17260.515 -17260.515 -17401.062 -17401.062 271.89793 271.89793 43848.91 43848.91 275.41704 275.41704 21000 -17260.795 -17260.795 -17401.518 -17401.518 272.23792 272.23792 43845.54 43845.54 313.24131 313.24131 Loop time of 97.4274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.063 hours/ns, 10.264 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.339 | 96.339 | 96.339 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32904 | 0.32904 | 0.32904 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.69647 | 0.69647 | 0.69647 | 0.0 | 0.71 Other | | 0.06309 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33029e+06 ave 1.33029e+06 max 1.33029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330286 Ave neighs/atom = 332.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.476708374056, Press = 1.14750631036383 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17260.795 -17260.795 -17401.518 -17401.518 272.23792 272.23792 43845.54 43845.54 313.24131 313.24131 22000 -17257.24 -17257.24 -17400.932 -17400.932 277.98071 277.98071 43801.703 43801.703 2215.1922 2215.1922 Loop time of 93.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.915 hours/ns, 10.719 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.66 | 92.66 | 92.66 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22775 | 0.22775 | 0.22775 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38513 | 0.38513 | 0.38513 | 0.0 | 0.41 Other | | 0.02274 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3301e+06 ave 1.3301e+06 max 1.3301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330096 Ave neighs/atom = 332.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.509865439155, Press = 1.12041326566484 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17257.24 -17257.24 -17400.932 -17400.932 277.98071 277.98071 43801.703 43801.703 2215.1922 2215.1922 23000 -17262.682 -17262.682 -17403.138 -17403.138 271.72173 271.72173 43780.793 43780.793 2797.1924 2797.1924 Loop time of 91.6232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.451 hours/ns, 10.914 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.836 | 90.836 | 90.836 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24798 | 0.24798 | 0.24798 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49667 | 0.49667 | 0.49667 | 0.0 | 0.54 Other | | 0.04285 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33271e+06 ave 1.33271e+06 max 1.33271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332706 Ave neighs/atom = 333.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.591078325534, Press = 2.60179287921181 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17262.682 -17262.682 -17403.138 -17403.138 271.72173 271.72173 43780.793 43780.793 2797.1924 2797.1924 24000 -17257.323 -17257.323 -17400.268 -17400.268 276.53833 276.53833 43816.139 43816.139 1509.1498 1509.1498 Loop time of 88.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.496 hours/ns, 11.340 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.415 | 87.415 | 87.415 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53877 | 0.53877 | 0.53877 | 0.0 | 0.61 Other | | 0.04303 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33328e+06 ave 1.33328e+06 max 1.33328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333278 Ave neighs/atom = 333.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.689837027386, Press = 2.9093485677816 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17257.323 -17257.323 -17400.268 -17400.268 276.53833 276.53833 43816.139 43816.139 1509.1498 1509.1498 25000 -17262.478 -17262.478 -17402.196 -17402.196 270.29406 270.29406 43827.564 43827.564 1004.4749 1004.4749 Loop time of 85.0755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.632 hours/ns, 11.754 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.238 | 84.238 | 84.238 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22801 | 0.22801 | 0.22801 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4961 | 0.4961 | 0.4961 | 0.0 | 0.58 Other | | 0.1134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33161e+06 ave 1.33161e+06 max 1.33161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331606 Ave neighs/atom = 332.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691282669235, Press = 2.9861075636402 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17262.478 -17262.478 -17402.196 -17402.196 270.29406 270.29406 43827.564 43827.564 1004.4749 1004.4749 26000 -17258.575 -17258.575 -17397.081 -17397.081 267.95 267.95 43840.998 43840.998 683.31824 683.31824 Loop time of 82.2517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.848 hours/ns, 12.158 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 | 81.58 | 81.58 | 81.58 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19349 | 0.19349 | 0.19349 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43501 | 0.43501 | 0.43501 | 0.0 | 0.53 Other | | 0.04284 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33142e+06 ave 1.33142e+06 max 1.33142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331418 Ave neighs/atom = 332.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.669929340756, Press = 3.05014004899868 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17258.575 -17258.575 -17397.081 -17397.081 267.95 267.95 43840.998 43840.998 683.31824 683.31824 27000 -17266.815 -17266.815 -17405.865 -17405.865 269.00064 269.00064 43844.777 43844.777 108.34114 108.34114 Loop time of 74.1695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.603 hours/ns, 13.483 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.703 | 73.703 | 73.703 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.15 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.3154 | 0.3154 | 0.3154 | 0.0 | 0.43 Other | | 0.04289 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33061e+06 ave 1.33061e+06 max 1.33061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330610 Ave neighs/atom = 332.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.638901485906, Press = 2.90287064691524 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17266.815 -17266.815 -17405.865 -17405.865 269.00064 269.00064 43844.777 43844.777 108.34114 108.34114 28000 -17259.939 -17259.939 -17398.987 -17398.987 268.99839 268.99839 43867.328 43867.328 -388.8056 -388.8056 Loop time of 87.0141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.171 hours/ns, 11.492 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.296 | 86.296 | 86.296 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1986 | 0.1986 | 0.1986 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47617 | 0.47617 | 0.47617 | 0.0 | 0.55 Other | | 0.04314 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32965e+06 ave 1.32965e+06 max 1.32965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329654 Ave neighs/atom = 332.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.634741695556, Press = 2.38484125733521 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17259.939 -17259.939 -17398.987 -17398.987 268.99839 268.99839 43867.328 43867.328 -388.8056 -388.8056 29000 -17263.038 -17263.038 -17402.304 -17402.304 269.41943 269.41943 43880.843 43880.843 -1175.7734 -1175.7734 Loop time of 85.259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.683 hours/ns, 11.729 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.743 | 84.743 | 84.743 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32452 | 0.32452 | 0.32452 | 0.0 | 0.38 Other | | 0.043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32923e+06 ave 1.32923e+06 max 1.32923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329234 Ave neighs/atom = 332.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.583111509358, Press = 2.25483216569971 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17263.038 -17263.038 -17402.304 -17402.304 269.41943 269.41943 43880.843 43880.843 -1175.7734 -1175.7734 30000 -17258.483 -17258.483 -17399.424 -17399.424 272.65873 272.65873 43928.124 43928.124 -2608.3912 -2608.3912 Loop time of 85.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.682 hours/ns, 11.729 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.652 | 84.652 | 84.652 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093323 | 0.093323 | 0.093323 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48675 | 0.48675 | 0.48675 | 0.0 | 0.57 Other | | 0.02315 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32722e+06 ave 1.32722e+06 max 1.32722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327218 Ave neighs/atom = 331.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.580049575302, Press = 0.773984802563649 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17258.483 -17258.483 -17399.424 -17399.424 272.65873 272.65873 43928.124 43928.124 -2608.3912 -2608.3912 31000 -17262.393 -17262.393 -17402.301 -17402.301 270.66184 270.66184 43895.344 43895.344 -1559.9473 -1559.9473 Loop time of 79.6981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.138 hours/ns, 12.547 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.021 | 79.021 | 79.021 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16877 | 0.16877 | 0.16877 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48468 | 0.48468 | 0.48468 | 0.0 | 0.61 Other | | 0.02317 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32636e+06 ave 1.32636e+06 max 1.32636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326364 Ave neighs/atom = 331.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.538663282076, Press = -0.104553701782984 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17262.393 -17262.393 -17402.301 -17402.301 270.66184 270.66184 43895.344 43895.344 -1559.9473 -1559.9473 32000 -17261.819 -17261.819 -17401.154 -17401.154 269.5535 269.5535 43863.603 43863.603 -444.896 -444.896 Loop time of 80.4148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.337 hours/ns, 12.436 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.818 | 79.818 | 79.818 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39489 | 0.39489 | 0.39489 | 0.0 | 0.49 Other | | 0.07331 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32744e+06 ave 1.32744e+06 max 1.32744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327442 Ave neighs/atom = 331.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.534428269371, Press = 0.0193942800300008 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17261.819 -17261.819 -17401.154 -17401.154 269.5535 269.5535 43863.603 43863.603 -444.896 -444.896 33000 -17257.073 -17257.073 -17400.626 -17400.626 277.71142 277.71142 43866.094 43866.094 -297.39851 -297.39851 Loop time of 78.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.703 hours/ns, 12.799 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.651 | 77.651 | 77.651 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16898 | 0.16898 | 0.16898 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26863 | 0.26863 | 0.26863 | 0.0 | 0.34 Other | | 0.04349 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32891e+06 ave 1.32891e+06 max 1.32891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328914 Ave neighs/atom = 332.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.522289660613, Press = 0.646234004432076 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17257.073 -17257.073 -17400.626 -17400.626 277.71142 277.71142 43866.094 43866.094 -297.39851 -297.39851 34000 -17261.509 -17261.509 -17401.481 -17401.481 270.78641 270.78641 43842.885 43842.885 438.14761 438.14761 Loop time of 74.2162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.616 hours/ns, 13.474 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.57 | 73.57 | 73.57 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1586 | 0.1586 | 0.1586 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42478 | 0.42478 | 0.42478 | 0.0 | 0.57 Other | | 0.06256 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3294e+06 ave 1.3294e+06 max 1.3294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329404 Ave neighs/atom = 332.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.510584023199, Press = 0.709692779071329 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17261.509 -17261.509 -17401.481 -17401.481 270.78641 270.78641 43842.885 43842.885 438.14761 438.14761 35000 -17260.253 -17260.253 -17402.253 -17402.253 274.708 274.708 43827.917 43827.917 1064.4496 1064.4496 Loop time of 73.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.353 hours/ns, 13.648 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.713 | 72.713 | 72.713 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37492 | 0.37492 | 0.37492 | 0.0 | 0.51 Other | | 0.0233 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33017e+06 ave 1.33017e+06 max 1.33017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330174 Ave neighs/atom = 332.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.497363056567, Press = 1.06454315135832 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17260.253 -17260.253 -17402.253 -17402.253 274.708 274.708 43827.917 43827.917 1064.4496 1064.4496 36000 -17257.132 -17257.132 -17401.153 -17401.153 278.61845 278.61845 43836.935 43836.935 738.44205 738.44205 Loop time of 70.8594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.683 hours/ns, 14.112 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 | 70.382 | 70.382 | 70.382 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088759 | 0.088759 | 0.088759 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3555 | 0.3555 | 0.3555 | 0.0 | 0.50 Other | | 0.03336 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33039e+06 ave 1.33039e+06 max 1.33039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330388 Ave neighs/atom = 332.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.495945083934, Press = 1.35871312610965 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17257.132 -17257.132 -17401.153 -17401.153 278.61845 278.61845 43836.935 43836.935 738.44205 738.44205 37000 -17259.885 -17259.885 -17401.766 -17401.766 274.47911 274.47911 43819.593 43819.593 1348.9329 1348.9329 Loop time of 71.1404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.761 hours/ns, 14.057 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.473 | 70.473 | 70.473 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13861 | 0.13861 | 0.13861 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46548 | 0.46548 | 0.46548 | 0.0 | 0.65 Other | | 0.06335 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33009e+06 ave 1.33009e+06 max 1.33009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330090 Ave neighs/atom = 332.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.526087337255, Press = 1.31363199204644 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17259.885 -17259.885 -17401.766 -17401.766 274.47911 274.47911 43819.593 43819.593 1348.9329 1348.9329 38000 -17261.713 -17261.713 -17402.401 -17402.401 272.16971 272.16971 43813.596 43813.596 1527.6882 1527.6882 Loop time of 71.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.772 hours/ns, 14.049 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.594 | 70.594 | 70.594 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39479 | 0.39479 | 0.39479 | 0.0 | 0.55 Other | | 0.04337 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33156e+06 ave 1.33156e+06 max 1.33156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighborsAve neighs/atom = 332.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.740681800025, Press = 2.19448963067068 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17197.095 -17197.095 -17370.674 -17370.674 335.80117 335.80117 43924.226 43924.226 129.22546 129.22546 39000 -17204.49 -17204.49 -17374.155 -17374.155 328.2276 328.2276 43908.925 43908.925 396.91897 396.91897 Loop time of 70.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.716 hours/ns, 14.089 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.501 | 70.501 | 70.501 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12878 | 0.12878 | 0.12878 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28463 | 0.28463 | 0.28463 | 0.0 | 0.40 Other | | 0.06299 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33088e+06 ave 1.33088e+06 max 1.33088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330884 Ave neighs/atom = 332.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.663759442528, Press = 2.02157715002894 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17204.49 -17204.49 -17374.155 -17374.155 328.2276 328.2276 43908.925 43908.925 396.91897 396.91897 40000 -17199.191 -17199.191 -17370.617 -17370.617 331.63594 331.63594 43935.425 43935.425 -486.66076 -486.66076 Loop time of 71.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.821 hours/ns, 14.015 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 | 70.705 | 70.705 | 70.705 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19959 | 0.19959 | 0.19959 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38638 | 0.38638 | 0.38638 | 0.0 | 0.54 Other | | 0.06321 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33075e+06 ave 1.33075e+06 max 1.33075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330754 Ave neighs/atom = 332.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63491034322, Press = 2.19159480867649 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17199.191 -17199.191 -17370.617 -17370.617 331.63594 331.63594 43935.425 43935.425 -486.66076 -486.66076 41000 -17201.971 -17201.971 -17372.266 -17372.266 329.44687 329.44687 43919.334 43919.334 7.2986059 7.2986059 Loop time of 72.8689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.241 hours/ns, 13.723 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 | 72.264 | 72.264 | 72.264 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.41388 | 0.41388 | 0.41388 | 0.0 | 0.57 Other | | 0.04283 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32999e+06 ave 1.32999e+06 max 1.32999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329992 Ave neighs/atom = 332.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.617773119691, Press = 1.09487663108184 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17201.971 -17201.971 -17372.266 -17372.266 329.44687 329.44687 43919.334 43919.334 7.2986059 7.2986059 42000 -17196.777 -17196.777 -17369.556 -17369.556 334.25233 334.25233 43903.222 43903.222 849.66447 849.66447 Loop time of 72.4786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.133 hours/ns, 13.797 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 | 71.784 | 71.784 | 71.784 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46289 | 0.46289 | 0.46289 | 0.0 | 0.64 Other | | 0.06323 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33049e+06 ave 1.33049e+06 max 1.33049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330488 Ave neighs/atom = 332.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.642514102931, Press = 3.58301579468382 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17196.777 -17196.777 -17369.556 -17369.556 334.25233 334.25233 43903.222 43903.222 849.66447 849.66447 43000 -17196.194 -17196.194 -17372.4 -17372.4 340.88127 340.88127 43954.665 43954.665 -1226.5716 -1226.5716 Loop time of 70.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.508 hours/ns, 14.239 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.632 | 69.632 | 69.632 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088581 | 0.088581 | 0.088581 | 0.0 | 0.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.43383 | 0.43383 | 0.43383 | 0.0 | 0.62 Other | | 0.07483 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33201e+06 ave 1.33201e+06 max 1.33201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332008 Ave neighs/atom = 333.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646528723009, Press = 0.237681391808568 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17196.194 -17196.194 -17372.4 -17372.4 340.88127 340.88127 43954.665 43954.665 -1226.5716 -1226.5716 44000 -17199.333 -17199.333 -17372.762 -17372.762 335.50962 335.50962 43893.787 43893.787 1014.9315 1014.9315 Loop time of 72.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.193 hours/ns, 13.756 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 | 72.217 | 72.217 | 72.217 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069054 | 0.069054 | 0.069054 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36501 | 0.36501 | 0.36501 | 0.0 | 0.50 Other | | 0.04338 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3293e+06 ave 1.3293e+06 max 1.3293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329298 Ave neighs/atom = 332.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.683842101053, Press = 2.94319709389675 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17199.333 -17199.333 -17372.762 -17372.762 335.50962 335.50962 43893.787 43893.787 1014.9315 1014.9315 45000 -17193.076 -17193.076 -17368.199 -17368.199 338.78833 338.78833 43950.781 43950.781 -776.05039 -776.05039 Loop time of 72.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.177 hours/ns, 13.767 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.059 | 72.059 | 72.059 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32718 | 0.32718 | 0.32718 | 0.0 | 0.45 Other | | 0.08327 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33165e+06 ave 1.33165e+06 max 1.33165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331648 Ave neighs/atom = 332.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.702777863833, Press = 1.68781360305663 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17193.076 -17193.076 -17368.199 -17368.199 338.78833 338.78833 43950.781 43950.781 -776.05039 -776.05039 46000 -17200.031 -17200.031 -17370.137 -17370.137 329.08109 329.08109 43903.939 43903.939 770.56022 770.56022 Loop time of 71.4288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.841 hours/ns, 14.000 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.926 | 70.926 | 70.926 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35045 | 0.35045 | 0.35045 | 0.0 | 0.49 Other | | 0.02295 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32956e+06 ave 1.32956e+06 max 1.32956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329556 Ave neighs/atom = 332.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.708692606546, Press = 1.79693180036722 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17200.031 -17200.031 -17370.137 -17370.137 329.08109 329.08109 43903.939 43903.939 770.56022 770.56022 47000 -17196.307 -17196.307 -17368.069 -17368.069 332.28454 332.28454 43952.856 43952.856 -958.42048 -958.42048 Loop time of 75.4357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.954 hours/ns, 13.256 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.758 | 74.758 | 74.758 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46528 | 0.46528 | 0.46528 | 0.0 | 0.62 Other | | 0.04302 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33165e+06 ave 1.33165e+06 max 1.33165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331652 Ave neighs/atom = 332.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.68905504424, Press = 2.08369653393685 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17196.307 -17196.307 -17368.069 -17368.069 332.28454 332.28454 43952.856 43952.856 -958.42048 -958.42048 48000 -17199.088 -17199.088 -17371.739 -17371.739 334.00604 334.00604 43901.068 43901.068 778.79622 778.79622 Loop time of 85.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.792 hours/ns, 11.675 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.975 | 84.975 | 84.975 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22951 | 0.22951 | 0.22951 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42354 | 0.42354 | 0.42354 | 0.0 | 0.49 Other | | 0.02282 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32954e+06 ave 1.32954e+06 max 1.32954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329542 Ave neighs/atom = 332.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.643287824404, Press = 0.786308318919627 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17199.088 -17199.088 -17371.739 -17371.739 334.00604 334.00604 43901.068 43901.068 778.79622 778.79622 49000 -17199.43 -17199.43 -17369.55 -17369.55 329.10721 329.10721 43955.478 43955.478 -1132.856 -1132.856 Loop time of 82.4973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.916 hours/ns, 12.122 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 | 81.983 | 81.983 | 81.983 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3428 | 0.3428 | 0.3428 | 0.0 | 0.42 Other | | 0.06284 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3312e+06 ave 1.3312e+06 max 1.3312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331202 Ave neighs/atom = 332.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.592000940693, Press = 3.59908606725738 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17199.43 -17199.43 -17369.55 -17369.55 329.10721 329.10721 43955.478 43955.478 -1132.856 -1132.856 50000 -17200.866 -17200.866 -17371.452 -17371.452 330.00941 330.00941 43928.467 43928.467 -236.29686 -236.29686 Loop time of 84.9903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.608 hours/ns, 11.766 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.141 | 84.141 | 84.141 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22804 | 0.22804 | 0.22804 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51601 | 0.51601 | 0.51601 | 0.0 | 0.61 Other | | 0.1052 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32928e+06 ave 1.32928e+06 max 1.32928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329280 Ave neighs/atom = 332.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.606110094032, Press = 0.186179980887936 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17200.866 -17200.866 -17371.452 -17371.452 330.00941 330.00941 43928.467 43928.467 -236.29686 -236.29686 51000 -17193.224 -17193.224 -17368.952 -17368.952 339.95801 339.95801 43911.967 43911.967 685.15322 685.15322 Loop time of 84.1307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.370 hours/ns, 11.886 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.448 | 83.448 | 83.448 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 0.20 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.43247 | 0.43247 | 0.43247 | 0.0 | 0.51 Other | | 0.08281 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33044e+06 ave 1.33044e+06 max 1.33044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330444 Ave neighs/atom = 332.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.642726642651, Press = 2.77118733697812 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17193.224 -17193.224 -17368.952 -17368.952 339.95801 339.95801 43911.967 43911.967 685.15322 685.15322 52000 -17194.687 -17194.687 -17369.087 -17369.087 337.38771 337.38771 43934.465 43934.465 -251.38885 -251.38885 Loop time of 82.0937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.804 hours/ns, 12.181 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 | 81.592 | 81.592 | 81.592 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12776 | 0.12776 | 0.12776 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35158 | 0.35158 | 0.35158 | 0.0 | 0.43 Other | | 0.02249 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33118e+06 ave 1.33118e+06 max 1.33118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331176 Ave neighs/atom = 332.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.651705725626, Press = 0.779384176559172 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17194.687 -17194.687 -17369.087 -17369.087 337.38771 337.38771 43934.465 43934.465 -251.38885 -251.38885 53000 -17199.902 -17199.902 -17370.925 -17370.925 330.856 330.856 43910.739 43910.739 480.81106 480.81106 Loop time of 80.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 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 | 80.046 | 80.046 | 80.046 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.18 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.44213 | 0.44213 | 0.44213 | 0.0 | 0.55 Other | | 0.02255 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32955e+06 ave 1.32955e+06 max 1.32955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329550 Ave neighs/atom = 332.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.650617772765, Press = 2.3323178689871 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17199.902 -17199.902 -17370.925 -17370.925 330.856 330.856 43910.739 43910.739 480.81106 480.81106 54000 -17196.756 -17196.756 -17369.881 -17369.881 334.92112 334.92112 43938.496 43938.496 -589.95282 -589.95282 Loop time of 80.8234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.451 hours/ns, 12.373 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.24 | 80.24 | 80.24 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18833 | 0.18833 | 0.18833 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33218 | 0.33218 | 0.33218 | 0.0 | 0.41 Other | | 0.0628 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3308e+06 ave 1.3308e+06 max 1.3308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330802 Ave neighs/atom = 332.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.675078029629, Press = 0.359938229752563 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17196.756 -17196.756 -17369.881 -17369.881 334.92112 334.92112 43938.496 43938.496 -589.95282 -589.95282 55000 -17198.594 -17198.594 -17372.47 -17372.47 336.37504 336.37504 43880.299 43880.299 1575.2769 1575.2769 Loop time of 79.4374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.066 hours/ns, 12.589 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 | 78.953 | 78.953 | 78.953 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31393 | 0.31393 | 0.31393 | 0.0 | 0.40 Other | | 0.02287 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32924e+06 ave 1.32924e+06 max 1.32924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329242 Ave neighs/atom = 332.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.679041018446, Press = 3.21328709822517 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17198.594 -17198.594 -17372.47 -17372.47 336.37504 336.37504 43880.299 43880.299 1575.2769 1575.2769 56000 -17197.406 -17197.406 -17368.778 -17368.778 331.53026 331.53026 43969.98 43969.98 -1466.5166 -1466.5166 Loop time of 81.5776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.660 hours/ns, 12.258 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 | 80.781 | 80.781 | 80.781 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24655 | 0.24655 | 0.24655 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50756 | 0.50756 | 0.50756 | 0.0 | 0.62 Other | | 0.04284 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33217e+06 ave 1.33217e+06 max 1.33217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332166 Ave neighs/atom = 333.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.716791652315, Press = 0.396440780272377 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17197.406 -17197.406 -17368.778 -17368.778 331.53026 331.53026 43969.98 43969.98 -1466.5166 -1466.5166 57000 -17195.539 -17195.539 -17370.643 -17370.643 338.7491 338.7491 43900.224 43900.224 1007.2997 1007.2997 Loop time of 80.3599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.322 hours/ns, 12.444 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 | 79.708 | 79.708 | 79.708 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16734 | 0.16734 | 0.16734 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40183 | 0.40183 | 0.40183 | 0.0 | 0.50 Other | | 0.08255 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32899e+06 ave 1.32899e+06 max 1.32899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328986 Ave neighs/atom = 332.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.684593865525, Press = 1.57155351773362 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17195.539 -17195.539 -17370.643 -17370.643 338.7491 338.7491 43900.224 43900.224 1007.2997 1007.2997 58000 -17203.525 -17203.525 -17371.797 -17371.797 325.53387 325.53387 43936.278 43936.278 -536.55121 -536.55121 Loop time of 80.4774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.355 hours/ns, 12.426 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 | 79.934 | 79.934 | 79.934 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35248 | 0.35248 | 0.35248 | 0.0 | 0.44 Other | | 0.043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33183e+06 ave 1.33183e+06 max 1.33183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331826 Ave neighs/atom = 332.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.641534812933, Press = 1.21358993243541 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17203.525 -17203.525 -17371.797 -17371.797 325.53387 325.53387 43936.278 43936.278 -536.55121 -536.55121 59000 -17197.316 -17197.316 -17371.173 -17371.173 336.3382 336.3382 43920.72 43920.72 161.06555 161.06555 Loop time of 81.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.736 hours/ns, 12.217 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 | 81.077 | 81.077 | 81.077 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16785 | 0.16785 | 0.16785 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56338 | 0.56338 | 0.56338 | 0.0 | 0.69 Other | | 0.04285 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32938e+06 ave 1.32938e+06 max 1.32938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329376 Ave neighs/atom = 332.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.61191907747, Press = 2.05318920517755 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17197.316 -17197.316 -17371.173 -17371.173 336.3382 336.3382 43920.72 43920.72 161.06555 161.06555 60000 -17199.83 -17199.83 -17372.597 -17372.597 334.22908 334.22908 43943.008 43943.008 -759.81807 -759.81807 Loop time of 76.2709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.186 hours/ns, 13.111 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.678 | 75.678 | 75.678 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35167 | 0.35167 | 0.35167 | 0.0 | 0.46 Other | | 0.08268 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33035e+06 ave 1.33035e+06 max 1.33035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330350 Ave neighs/atom = 332.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561255805028, Press = 0.72198949829572 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17199.83 -17199.83 -17372.597 -17372.597 334.22908 334.22908 43943.008 43943.008 -759.81807 -759.81807 61000 -17201.115 -17201.115 -17373.552 -17373.552 333.59031 333.59031 43896.169 43896.169 845.10022 845.10022 Loop time of 77.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.489 hours/ns, 12.927 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 | 76.737 | 76.737 | 76.737 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36196 | 0.36196 | 0.36196 | 0.0 | 0.47 Other | | 0.04328 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32975e+06 ave 1.32975e+06 max 1.32975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329752 Ave neighs/atom = 332.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.548936552936, Press = 1.47309508289719 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17201.115 -17201.115 -17373.552 -17373.552 333.59031 333.59031 43896.169 43896.169 845.10022 845.10022 62000 -17194.234 -17194.234 -17365.052 -17365.052 330.45953 330.45953 43955.137 43955.137 -923.11749 -923.11749 Loop time of 76.999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.389 hours/ns, 12.987 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.217 | 76.217 | 76.217 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55177 | 0.55177 | 0.55177 | 0.0 | 0.72 Other | | 0.08274 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33156e+06 ave 1.33156e+06 max 1.33156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331560 Ave neighs/atom = 332.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581287727117, Press = 1.55221191256916 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17194.234 -17194.234 -17365.052 -17365.052 330.45953 330.45953 43955.137 43955.137 -923.11749 -923.11749 63000 -17198.507 -17198.507 -17372.522 -17372.522 336.64376 336.64376 43891.811 43891.811 1117.6715 1117.6715 Loop time of 76.4837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.245 hours/ns, 13.075 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 | 75.892 | 75.892 | 75.892 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34246 | 0.34246 | 0.34246 | 0.0 | 0.45 Other | | 0.08264 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329830 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.589243777579, Press = 0.640412917177797 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17198.507 -17198.507 -17372.522 -17372.522 336.64376 336.64376 43891.811 43891.811 1117.6715 1117.6715 64000 -17201.835 -17201.835 -17374.612 -17374.612 334.24949 334.24949 43933.368 43933.368 -598.23648 -598.23648 Loop time of 76.1094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.142 hours/ns, 13.139 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 | 75.538 | 75.538 | 75.538 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14723 | 0.14723 | 0.14723 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34113 | 0.34113 | 0.34113 | 0.0 | 0.45 Other | | 0.08272 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33169e+06 ave 1.33169e+06 max 1.33169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331686 Ave neighs/atom = 332.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.610120246809, Press = 2.463113722658 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17201.835 -17201.835 -17374.612 -17374.612 334.24949 334.24949 43933.368 43933.368 -598.23648 -598.23648 65000 -17196.886 -17196.886 -17370.208 -17370.208 335.3023 335.3023 43936.749 43936.749 -382.98482 -382.98482 Loop time of 74.075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.576 hours/ns, 13.500 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.422 | 73.422 | 73.422 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12742 | 0.12742 | 0.12742 | 0.0 | 0.17 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.50231 | 0.50231 | 0.50231 | 0.0 | 0.68 Other | | 0.0227 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3299e+06 ave 1.3299e+06 max 1.3299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329896 Ave neighs/atom = 332.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597494832569, Press = 0.0855821113236376 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17196.886 -17196.886 -17370.208 -17370.208 335.3023 335.3023 43936.749 43936.749 -382.98482 -382.98482 66000 -17196.271 -17196.271 -17368.685 -17368.685 333.54532 333.54532 43886.89 43886.89 1440.041 1440.041 Loop time of 78.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.706 hours/ns, 12.797 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 | 77.433 | 77.433 | 77.433 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2077 | 0.2077 | 0.2077 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35704 | 0.35704 | 0.35704 | 0.0 | 0.46 Other | | 0.1431 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33024e+06 ave 1.33024e+06 max 1.33024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330242 Ave neighs/atom = 332.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591496343888, Press = 1.96358793506129 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17196.271 -17196.271 -17368.685 -17368.685 333.54532 333.54532 43886.89 43886.89 1440.041 1440.041 67000 -17200.244 -17200.244 -17369.064 -17369.064 326.59339 326.59339 43982.98 43982.98 -2144.8614 -2144.8614 Loop time of 76.9279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.369 hours/ns, 12.999 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.175 | 76.175 | 76.175 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26793 | 0.26793 | 0.26793 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42215 | 0.42215 | 0.42215 | 0.0 | 0.55 Other | | 0.06281 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33242e+06 ave 1.33242e+06 max 1.33242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332420 Ave neighs/atom = 333.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59116688365, Press = 0.927847474733308 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17200.244 -17200.244 -17369.064 -17369.064 326.59339 326.59339 43982.98 43982.98 -2144.8614 -2144.8614 68000 -17197.957 -17197.957 -17372.183 -17372.183 337.0511 337.0511 43903.068 43903.068 933.1206 933.1206 Loop time of 76.674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.298 hours/ns, 13.042 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 | 76.111 | 76.111 | 76.111 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13801 | 0.13801 | 0.13801 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40245 | 0.40245 | 0.40245 | 0.0 | 0.52 Other | | 0.0227 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32745e+06 ave 1.32745e+06 max 1.32745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327452 Ave neighs/atom = 331.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.576535002727, Press = 1.04739736886861 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17197.957 -17197.957 -17372.183 -17372.183 337.0511 337.0511 43903.068 43903.068 933.1206 933.1206 69000 -17200.602 -17200.602 -17368.35 -17368.35 324.51908 324.51908 43961.284 43961.284 -1213.4483 -1213.4483 Loop time of 76.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.361 hours/ns, 13.004 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 | 76.217 | 76.217 | 76.217 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19824 | 0.19824 | 0.19824 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46284 | 0.46284 | 0.46284 | 0.0 | 0.60 Other | | 0.02261 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3316e+06 ave 1.3316e+06 max 1.3316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331602 Ave neighs/atom = 332.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528489162505, Press = 1.26263159808974 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17200.602 -17200.602 -17368.35 -17368.35 324.51908 324.51908 43961.284 43961.284 -1213.4483 -1213.4483 70000 -17197.313 -17197.313 -17369.569 -17369.569 333.24095 333.24095 43902.61 43902.61 949.31124 949.31124 Loop time of 76.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.238 hours/ns, 13.079 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.911 | 75.911 | 75.911 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34125 | 0.34125 | 0.34125 | 0.0 | 0.45 Other | | 0.04742 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32882e+06 ave 1.32882e+06 max 1.32882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328818 Ave neighs/atom = 332.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.505007834065, Press = 0.876601877548447 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17197.313 -17197.313 -17369.569 -17369.569 333.24095 333.24095 43902.61 43902.61 949.31124 949.31124 71000 -17200.656 -17200.656 -17370.926 -17370.926 329.39989 329.39989 43974.472 43974.472 -1884.9923 -1884.9923 Loop time of 78.2247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.729 hours/ns, 12.784 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 | 77.602 | 77.602 | 77.602 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21821 | 0.21821 | 0.21821 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34193 | 0.34193 | 0.34193 | 0.0 | 0.44 Other | | 0.06285 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33208e+06 ave 1.33208e+06 max 1.33208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332084 Ave neighs/atom = 333.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46590885669, Press = 2.08415901695416 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17200.656 -17200.656 -17370.926 -17370.926 329.39989 329.39989 43974.472 43974.472 -1884.9923 -1884.9923 72000 -17201.562 -17201.562 -17373.7 -17373.7 333.01418 333.01418 43910.345 43910.345 382.95354 382.95354 Loop time of 75.7185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.033 hours/ns, 13.207 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 | 75.104 | 75.104 | 75.104 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13757 | 0.13757 | 0.13757 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43374 | 0.43374 | 0.43374 | 0.0 | 0.57 Other | | 0.04282 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32786e+06 ave 1.32786e+06 max 1.32786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327856 Ave neighs/atom = 331.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458798560439, Press = 0.100123380105457 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17201.562 -17201.562 -17373.7 -17373.7 333.01418 333.01418 43910.345 43910.345 382.95354 382.95354 73000 -17200.625 -17200.625 -17374.122 -17374.122 335.6421 335.6421 43913.478 43913.478 370.57688 370.57688 Loop time of 77.8551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.626 hours/ns, 12.844 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 | 77.293 | 77.293 | 77.293 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3922 | 0.3922 | 0.3922 | 0.0 | 0.50 Other | | 0.02243 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33099e+06 ave 1.33099e+06 max 1.33099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330994 Ave neighs/atom = 332.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444537256132, Press = 1.63940099103743 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17200.625 -17200.625 -17374.122 -17374.122 335.6421 335.6421 43913.478 43913.478 370.57688 370.57688 74000 -17197.165 -17197.165 -17370.891 -17370.891 336.08394 336.08394 43948.003 43948.003 -693.57312 -693.57312 Loop time of 76.6892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.303 hours/ns, 13.040 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.948 | 75.948 | 75.948 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17983 | 0.17983 | 0.17983 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.47883 | 0.47883 | 0.47883 | 0.0 | 0.62 Other | | 0.08297 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33054e+06 ave 1.33054e+06 max 1.33054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330542 Ave neighs/atom = 332.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444298114392, Press = 0.908903320855671 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17197.165 -17197.165 -17370.891 -17370.891 336.08394 336.08394 43948.003 43948.003 -693.57312 -693.57312 75000 -17197.478 -17197.478 -17371.882 -17371.882 337.39739 337.39739 43908.328 43908.328 684.51254 684.51254 Loop time of 77.154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.432 hours/ns, 12.961 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 | 76.6 | 76.6 | 76.6 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18798 | 0.18798 | 0.18798 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32304 | 0.32304 | 0.32304 | 0.0 | 0.42 Other | | 0.04288 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329826 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447264971562, Press = 1.16691789125491 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17197.478 -17197.478 -17371.882 -17371.882 337.39739 337.39739 43908.328 43908.328 684.51254 684.51254 76000 -17198.868 -17198.868 -17370.876 -17370.876 332.76188 332.76188 43971.499 43971.499 -1619.3856 -1619.3856 Loop time of 77.2622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.462 hours/ns, 12.943 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 | 76.67 | 76.67 | 76.67 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36177 | 0.36177 | 0.36177 | 0.0 | 0.47 Other | | 0.06291 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33101e+06 ave 1.33101e+06 max 1.33101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331014 Ave neighs/atom = 332.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440193212462, Press = 0.889141570528331 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17198.868 -17198.868 -17370.876 -17370.876 332.76188 332.76188 43971.499 43971.499 -1619.3856 -1619.3856 77000 -17194.523 -17194.523 -17368.727 -17368.727 337.0083 337.0083 43863.475 43863.475 2526.5536 2526.5536 Loop time of 76.6415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.289 hours/ns, 13.048 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 | 75.953 | 75.953 | 75.953 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18784 | 0.18784 | 0.18784 | 0.0 | 0.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.46206 | 0.46206 | 0.46206 | 0.0 | 0.60 Other | | 0.03824 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32851e+06 ave 1.32851e+06 max 1.32851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328506 Ave neighs/atom = 332.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444572782314, Press = 0.867037672279892 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17194.523 -17194.523 -17368.727 -17368.727 337.0083 337.0083 43863.475 43863.475 2526.5536 2526.5536 78000 -17195.29 -17195.29 -17368.734 -17368.734 335.53881 335.53881 43975.24 43975.24 -1645.7922 -1645.7922 Loop time of 76.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.377 hours/ns, 12.994 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 | 76.385 | 76.385 | 76.385 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30248 | 0.30248 | 0.30248 | 0.0 | 0.39 Other | | 0.103 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33355e+06 ave 1.33355e+06 max 1.33355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333548 Ave neighs/atom = 333.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.435765892587, Press = 1.47456167953263 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17195.29 -17195.29 -17368.734 -17368.734 335.53881 335.53881 43975.24 43975.24 -1645.7922 -1645.7922 79000 -17202.115 -17202.115 -17370.902 -17370.902 326.53018 326.53018 43879.812 43879.812 1629.9772 1629.9772 Loop time of 77.4839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.523 hours/ns, 12.906 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 | 76.794 | 76.794 | 76.794 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14743 | 0.14743 | 0.14743 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4797 | 0.4797 | 0.4797 | 0.0 | 0.62 Other | | 0.06269 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32784e+06 ave 1.32784e+06 max 1.32784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327842 Ave neighs/atom = 331.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419913402357, Press = 0.62537053202424 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17202.115 -17202.115 -17370.902 -17370.902 326.53018 326.53018 43879.812 43879.812 1629.9772 1629.9772 80000 -17194.833 -17194.833 -17368.466 -17368.466 335.90396 335.90396 43954.288 43954.288 -873.04321 -873.04321 Loop time of 76.8424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.345 hours/ns, 13.014 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 | 76.172 | 76.172 | 76.172 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20809 | 0.20809 | 0.20809 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.41958 | 0.41958 | 0.41958 | 0.0 | 0.55 Other | | 0.04271 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33261e+06 ave 1.33261e+06 max 1.33261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332610 Ave neighs/atom = 333.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40743207357, Press = 1.38036199521134 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17194.833 -17194.833 -17368.466 -17368.466 335.90396 335.90396 43954.288 43954.288 -873.04321 -873.04321 81000 -17205.753 -17205.753 -17375.154 -17375.154 327.71884 327.71884 43907.992 43907.992 341.60325 341.60325 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 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 | 74.488 | 74.488 | 74.488 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16769 | 0.16769 | 0.16769 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40106 | 0.40106 | 0.40106 | 0.0 | 0.53 Other | | 0.08305 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329826 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388954634776, Press = 0.727807582111191 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17205.753 -17205.753 -17375.154 -17375.154 327.71884 327.71884 43907.992 43907.992 341.60325 341.60325 82000 -17195.413 -17195.413 -17369.313 -17369.313 336.42098 336.42098 43927.534 43927.534 13.890548 13.890548 Loop time of 75.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.954 hours/ns, 13.257 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.853 | 74.853 | 74.853 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18731 | 0.18731 | 0.18731 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35168 | 0.35168 | 0.35168 | 0.0 | 0.47 Other | | 0.04255 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33083e+06 ave 1.33083e+06 max 1.33083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330832 Ave neighs/atom = 332.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371774077001, Press = 1.05925638678363 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17195.413 -17195.413 -17369.313 -17369.313 336.42098 336.42098 43927.534 43927.534 13.890548 13.890548 83000 -17199.817 -17199.817 -17367.62 -17367.62 324.62731 324.62731 43932.035 43932.035 -73.943766 -73.943766 Loop time of 77.8442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.623 hours/ns, 12.846 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 | 77.144 | 77.144 | 77.144 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2078 | 0.2078 | 0.2078 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4497 | 0.4497 | 0.4497 | 0.0 | 0.58 Other | | 0.04284 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33003e+06 ave 1.33003e+06 max 1.33003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330034 Ave neighs/atom = 332.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356298851654, Press = 1.06963181550876 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17199.817 -17199.817 -17367.62 -17367.62 324.62731 324.62731 43932.035 43932.035 -73.943766 -73.943766 84000 -17202.586 -17202.586 -17371.796 -17371.796 327.34822 327.34822 43943.62 43943.62 -826.33227 -826.33227 Loop time of 77.0509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.403 hours/ns, 12.978 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 | 76.447 | 76.447 | 76.447 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26963 | 0.26963 | 0.26963 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31123 | 0.31123 | 0.31123 | 0.0 | 0.40 Other | | 0.02248 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33059e+06 ave 1.33059e+06 max 1.33059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330588 Ave neighs/atom = 332.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351973779481, Press = 0.744999802788154 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17202.586 -17202.586 -17371.796 -17371.796 327.34822 327.34822 43943.62 43943.62 -826.33227 -826.33227 85000 -17203.511 -17203.511 -17373.784 -17373.784 329.40479 329.40479 43879.545 43879.545 1562.2918 1562.2918 Loop time of 77.2417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.456 hours/ns, 12.946 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 | 76.749 | 76.749 | 76.749 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36197 | 0.36197 | 0.36197 | 0.0 | 0.47 Other | | 0.0228 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32992e+06 ave 1.32992e+06 max 1.32992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329918 Ave neighs/atom = 332.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339066013209, Press = 0.835344424156623 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17203.511 -17203.511 -17373.784 -17373.784 329.40479 329.40479 43879.545 43879.545 1562.2918 1562.2918 86000 -17197.132 -17197.132 -17370.72 -17370.72 335.81799 335.81799 43963.363 43963.363 -1277.5128 -1277.5128 Loop time of 86.5085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.030 hours/ns, 11.560 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86 | 86 | 86 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09507 | 0.09507 | 0.09507 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37098 | 0.37098 | 0.37098 | 0.0 | 0.43 Other | | 0.04246 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33151e+06 ave 1.33151e+06 max 1.33151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331506 Ave neighs/atom = 332.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306669239486, Press = 1.16921601553358 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17197.132 -17197.132 -17370.72 -17370.72 335.81799 335.81799 43963.363 43963.363 -1277.5128 -1277.5128 87000 -17194.088 -17194.088 -17366.798 -17366.798 334.12036 334.12036 43903.727 43903.727 1268.5199 1268.5199 Loop time of 86.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.017 hours/ns, 11.566 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.844 | 85.844 | 85.844 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18744 | 0.18744 | 0.18744 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38657 | 0.38657 | 0.38657 | 0.0 | 0.45 Other | | 0.04234 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32896e+06 ave 1.32896e+06 max 1.32896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328964 Ave neighs/atom = 332.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303560113182, Press = 0.228320707038316 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17194.088 -17194.088 -17366.798 -17366.798 334.12036 334.12036 43903.727 43903.727 1268.5199 1268.5199 88000 -17198.94 -17198.94 -17370.943 -17370.943 332.75252 332.75252 43941.129 43941.129 -460.11807 -460.11807 Loop time of 85.8815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.856 hours/ns, 11.644 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.935 | 84.935 | 84.935 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23687 | 0.23687 | 0.23687 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.66709 | 0.66709 | 0.66709 | 0.0 | 0.78 Other | | 0.04244 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33263e+06 ave 1.33263e+06 max 1.33263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332634 Ave neighs/atom = 333.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337085193526, Press = 1.65887460343275 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17198.94 -17198.94 -17370.943 -17370.943 332.75252 332.75252 43941.129 43941.129 -460.11807 -460.11807 89000 -17198.63 -17198.63 -17368.027 -17368.027 327.71014 327.71014 43941.864 43941.864 -516.56483 -516.56483 Loop time of 84.0654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.351 hours/ns, 11.896 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.295 | 83.295 | 83.295 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16717 | 0.16717 | 0.16717 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54079 | 0.54079 | 0.54079 | 0.0 | 0.64 Other | | 0.06242 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32971e+06 ave 1.32971e+06 max 1.32971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329708 Ave neighs/atom = 332.427 Neighbor list builds = 0 Dangerous builds = 0 43925.258217114 LAMMPS calculation completed