LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 27848.129123109 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27848.129 27848.129 3103.5194 3103.5194 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.9527 342.9527 28029.244 28029.244 1409.3823 1409.3823 Loop time of 69.092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.251 ns/day, 19.192 hours/ns, 14.473 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.812 | 68.812 | 68.812 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045369 | 0.045369 | 0.045369 | 0.0 | 0.07 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.22386 | 0.22386 | 0.22386 | 0.0 | 0.32 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.9527 342.9527 28029.244 28029.244 1409.3823 1409.3823 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24814 308.24814 28054.474 28054.474 119.97044 119.97044 Loop time of 72.195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.197 ns/day, 20.054 hours/ns, 13.851 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.934 | 71.934 | 71.934 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085963 | 0.085963 | 0.085963 | 0.0 | 0.12 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.16405 | 0.16405 | 0.16405 | 0.0 | 0.23 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134952.0 ave 134952 max 134952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134952 Ave neighs/atom = 67.476000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24814 308.24814 28054.474 28054.474 119.97044 119.97044 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70936 308.70936 28079.402 28079.402 -1327.6465 -1327.6465 Loop time of 71.6733 on 1 procs for 1000 steps with 2000 atoms Performance: 1.205 ns/day, 19.909 hours/ns, 13.952 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.433 | 71.433 | 71.433 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086098 | 0.086098 | 0.086098 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.20 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135276.0 ave 135276 max 135276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135276 Ave neighs/atom = 67.638000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70936 308.70936 28079.402 28079.402 -1327.6465 -1327.6465 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97128 310.97128 28074.124 28074.124 -686.52359 -686.52359 Loop time of 72.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.197 ns/day, 20.058 hours/ns, 13.849 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.002 | 72.002 | 72.002 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041095 | 0.041095 | 0.041095 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.12501 | 0.12501 | 0.12501 | 0.0 | 0.17 Other | | 0.04057 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135304.0 ave 135304 max 135304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135304 Ave neighs/atom = 67.652000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.9.12404 254.12404 28025.332 28025.332 -650.60163 -650.60163 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.5227 1456.5227 Loop time of 70.9024 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.695 hours/ns, 14.104 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.683 | 70.683 | 70.683 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065532 | 0.065532 | 0.065532 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.14338 | 0.14338 | 0.14338 | 0.0 | 0.20 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133926.0 ave 133926 max 133926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133926 Ave neighs/atom = 66.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962007485891, Press = 98.2259995546132 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.5227 1456.5227 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31215 256.31215 27984.67 27984.67 1492.6494 1492.6494 Loop time of 72.6083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.169 hours/ns, 13.773 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.437 | 72.437 | 72.437 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025067 | 0.025067 | 0.025067 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.13578 | 0.13578 | 0.13578 | 0.0 | 0.19 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134458.0 ave 134458 max 134458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134458 Ave neighs/atom = 67.229000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913390453316, Press = -27.2423880681972 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31215 256.31215 27984.67 27984.67 1492.6494 1492.6494 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90779 251.90779 28015.579 28015.579 -233.14599 -233.14599 Loop time of 72.8122 on 1 procs for 1000 steps with 2000 atoms Performance: 1.187 ns/day, 20.226 hours/ns, 13.734 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.554 | 72.554 | 72.554 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.19833 | 0.19833 | 0.19833 | 0.0 | 0.27 Other | | 0.03179 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134490.0 ave 134490 max 134490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134490 Ave neighs/atom = 67.245000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864336419716, Press = -36.6143503484576 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90779 251.90779 28015.579 28015.579 -233.14599 -233.14599 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52718 262.52718 28076.32 28076.32 -3411.4113 -3411.4113 Loop time of 73.5261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.175 ns/day, 20.424 hours/ns, 13.601 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.323 | 73.323 | 73.323 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 0.03 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.23 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134112.0 ave 134112 max 134112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134112 Ave neighs/atom = 67.056000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.14401546783, Press = -13.5636073623715 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52718 262.52718 28076.32 28076.32 -3411.4113 -3411.4113 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28759 257.28759 28037.022 28037.022 -1259.6825 -1259.6825 Loop time of 75.061 on 1 procs for 1000 steps with 2000 atoms Performance: 1.151 ns/day, 20.850 hours/ns, 13.323 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.853 | 74.853 | 74.853 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045779 | 0.045779 | 0.045779 | 0.0 | 0.06 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.15 Other | | 0.05113 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133468.0 ave 133468 max 133468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133468 Ave neighs/atom = 66.734000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389917917764, Press = 1.64018263417053 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28759 257.28759 28037.022 28037.022 -1259.6825 -1259.6825 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21543 247.21543 28010.628 28010.628 227.85578 227.85578 Loop time of 75.119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.150 ns/day, 20.866 hours/ns, 13.312 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.911 | 74.911 | 74.911 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046322 | 0.046322 | 0.046322 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.20 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133820.0 ave 133820 max 133820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133820 Ave neighs/atom = 66.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160296124701, Press = 3.0294143626167 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21543 247.21543 28010.628 28010.628 227.85578 227.85578 11000 -10463.273 -10463.273 -10528.943 -10528.943 254.14687 254.14687 28001.621 28001.621 877.53693 877.53693 Loop time of 73.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.174 ns/day, 20.448 hours/ns, 13.584 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.392 | 73.392 | 73.392 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046187 | 0.046187 | 0.046187 | 0.0 | 0.06 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.16496 | 0.16496 | 0.16496 | 0.0 | 0.22 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134110.0 ave 134110 max 134110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134110 Ave neighs/atom = 67.055000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924029189902, Press = 0.344020818921995 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10463.273 -10463.273 -10528.943 -10528.943 254.14687 254.14687 28001.621 28001.621 877.53693 877.53693 12000 -10467.694 -10467.694 -10531.551 -10531.551 247.13397 247.13397 27983.051 27983.051 1489.3918 1489.3918 Loop time of 72.095 on 1 procs for 1000 steps with 2000 atoms Performance: 1.198 ns/day, 20.026 hours/ns, 13.871 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.931 | 71.931 | 71.931 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045213 | 0.045213 | 0.045213 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.15 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134552.0 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 67.276000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.235727395125, Press = -4.11542942472979 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.694 -10467.694 -10531.551 -10531.551 247.13397 247.13397 27983.051 27983.051 1489.3918 1489.3918 13000 -10463.27 -10463.27 -10532.865 -10532.865 269.33866 269.33866 28020.465 28020.465 -225.0326 -225.0326 Loop time of 71.7957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.203 ns/day, 19.943 hours/ns, 13.928 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.519 | 71.519 | 71.519 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065377 | 0.065377 | 0.065377 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.18041 | 0.18041 | 0.18041 | 0.0 | 0.25 Other | | 0.03123 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134310.0 ave 134310 max 134310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134310 Ave neighs/atom = 67.155000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.437409782535, Press = -11.2718584616962 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10463.27 -10463.27 -10532.865 -10532.865 269.33866 269.33866 28020.465 28020.465 -225.0326 -225.0326 14000 -10467.218 -10467.218 -10533.15 -10533.15 255.16444 255.16444 28054.632 28054.632 -2333.3074 -2333.3074 Loop time of 70.557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.599 hours/ns, 14.173 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.308 | 70.308 | 70.308 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047096 | 0.047096 | 0.047096 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17047 | 0.17047 | 0.17047 | 0.0 | 0.24 Other | | 0.03113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134064.0 ave 134064 max 134064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134064 Ave neighs/atom = 67.032000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477302969349, Press = -5.08188951011413 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10467.218 -10467.218 -10533.15 -10533.15 255.16444 255.16444 28054.632 28054.632 -2333.3074 -2333.3074 15000 -10465.683 -10465.683 -10532.365 -10532.365 258.06501 258.06501 28044.137 28044.137 -1699.562 -1699.562 Loop time of 69.4022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.278 hours/ns, 14.409 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.126 | 69.126 | 69.126 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.22008 | 0.22008 | 0.22008 | 0.0 | 0.32 Other | | 0.03079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133518.0 ave 133518 max 133518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133518 Ave neighs/atom = 66.759000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354137101547, Press = 1.05285230639196 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10465.683 -10465.683 -10532.365 -10532.365 258.06501 258.06501 28044.137 28044.137 -1699.562 -1699.562 16000 -10467.079 -10467.079 -10534.136 -10534.136 259.51914 259.51914 28015.728 28015.728 -195.26373 -195.26373 Loop time of 66.3692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.436 hours/ns, 15.067 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.146 | 66.146 | 66.146 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044985 | 0.044985 | 0.044985 | 0.0 | 0.07 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.16719 | 0.16719 | 0.16719 | 0.0 | 0.25 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133778.0 ave 133778 max 133778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133778 Ave neighs/atom = 66.889000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.334059246439, Press = 2.37967028919848 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10467.079 -10467.079 -10534.136 -10534.136 259.51914 259.51914 28015.728 28015.728 -195.26373 -195.26373 17000 -10463.138 -10463.138 -10530.263 -10530.263 259.78393 259.78393 28009.287 28009.287 252.59232 252.59232 Loop time of 70.3301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.536 hours/ns, 14.219 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.104 | 70.104 | 70.104 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024984 | 0.024984 | 0.024984 | 0.0 | 0.04 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 0.27 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133968.0 ave 133968 max 133968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133968 Ave neighs/atom = 66.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376387038156, Press = 0.180734602283852 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10463.138 -10463.138 -10530.263 -10530.263 259.78393 259.78393 28009.287 28009.287 252.59232 252.59232 18000 -10467.429 -10467.429 -10535.07 -10535.07 261.78108 261.78108 28003.602 28003.602 310.53659 310.53659 Loop time of 65.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 1.319 ns/day, 18.196 hours/ns, 15.266 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.295 | 65.295 | 65.295 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045138 | 0.045138 | 0.045138 | 0.0 | 0.07 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.24 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134200.0 ave 134200 max 134200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134200 Ave neighs/atom = 67.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Te Temp = 273.196245101366, Press = -1.97966503405304 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10453.987 -10453.987 -10524.215 -10524.215 271.79169 271.79169 28023.443 28023.443 339.65022 339.65022 19000 -10454.462 -10454.462 -10524.458 -10524.458 270.89043 270.89043 28028.35 28028.35 151.06147 151.06147 Loop time of 72.6094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.169 hours/ns, 13.772 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.442 | 72.442 | 72.442 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045497 | 0.045497 | 0.045497 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090518 | 0.090518 | 0.090518 | 0.0 | 0.12 Other | | 0.03091 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134620.0 ave 134620 max 134620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134620 Ave neighs/atom = 67.310000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230421693399, Press = -4.28763025605112 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10454.462 -10454.462 -10524.458 -10524.458 270.89043 270.89043 28028.35 28028.35 151.06147 151.06147 20000 -10454.626 -10454.626 -10526.564 -10526.564 278.40698 278.40698 28035.64 28035.64 -408.64333 -408.64333 Loop time of 62.8583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.375 ns/day, 17.461 hours/ns, 15.909 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.682 | 62.682 | 62.682 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065486 | 0.065486 | 0.065486 | 0.0 | 0.10 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.099575 | 0.099575 | 0.099575 | 0.0 | 0.16 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134502.0 ave 134502 max 134502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134502 Ave neighs/atom = 67.251000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39137770228, Press = -3.95104993276016 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10454.626 -10454.626 -10526.564 -10526.564 278.40698 278.40698 28035.64 28035.64 -408.64333 -408.64333 21000 -10458.862 -10458.862 -10526.622 -10526.622 262.23855 262.23855 28011.452 28011.452 629.151 629.151 Loop time of 67.6357 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.788 hours/ns, 14.785 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.489 | 67.489 | 67.489 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 0.04 Output | 5.98e-05 | 5.98e-05 | 5.98e-05 | 0.0 | 0.00 Modify | 0.088025 | 0.088025 | 0.088025 | 0.0 | 0.13 Other | | 0.03084 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134346.0 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 67.173000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.30448850405, Press = -2.93697777170787 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10458.862 -10458.862 -10526.622 -10526.622 262.23855 262.23855 28011.452 28011.452 629.151 629.151 22000 -10454.066 -10454.066 -10524.554 -10524.554 272.79438 272.79438 28047.745 28047.745 -1100.8575 -1100.8575 Loop time of 60.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.693 hours/ns, 16.640 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.93 | 59.93 | 59.93 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.21 Other | | 0.01251 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134500.0 ave 134500 max 134500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134500 Ave neighs/atom = 67.250000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.172129016814, Press = -3.45865268732536 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10454.066 -10454.066 -10524.554 -10524.554 272.79438 272.79438 28047.745 28047.745 -1100.8575 -1100.8575 23000 -10457.974 -10457.974 -10527.638 -10527.638 269.60758 269.60758 28001.141 28001.141 1182.5214 1182.5214 Loop time of 61.7258 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.146 hours/ns, 16.201 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.54 | 61.54 | 61.54 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045876 | 0.045876 | 0.045876 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.21 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134178.0 ave 134178 max 134178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134178 Ave neighs/atom = 67.089000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.10666864394, Press = -1.2071794218445 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10457.974 -10457.974 -10527.638 -10527.638 269.60758 269.60758 28001.141 28001.141 1182.5214 1182.5214 24000 -10454.309 -10454.309 -10524.51 -10524.51 271.68478 271.68478 28045.851 28045.851 -913.85323 -913.85323 Loop time of 62.6146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.380 ns/day, 17.393 hours/ns, 15.971 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.351 | 62.351 | 62.351 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025318 | 0.025318 | 0.025318 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.20718 | 0.20718 | 0.20718 | 0.0 | 0.33 Other | | 0.03105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134618.0 ave 134618 max 134618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134618 Ave neighs/atom = 67.309000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.062674735801, Press = -5.56801708778577 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10454.309 -10454.309 -10524.51 -10524.51 271.68478 271.68478 28045.851 28045.851 -913.85323 -913.85323 25000 -10457.266 -10457.266 -10527.13 -10527.13 270.37776 270.37776 28025.648 28025.648 -137.62227 -137.62227 Loop time of 62.8999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.472 hours/ns, 15.898 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.737 | 62.737 | 62.737 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045517 | 0.045517 | 0.045517 | 0.0 | 0.07 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.17 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullN 134354.0 ave 134354 max 134354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134354 Ave neighs/atom = 67.177000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521296746793, Press = -1.9883680223708 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10465.224 -10465.224 -10531.151 -10531.151 255.14551 255.14551 28021.136 28021.136 -314.42896 -314.42896 26000 -10469.174 -10469.174 -10532.171 -10532.171 243.80435 243.80435 28025.551 28025.551 -825.65455 -825.65455 Loop time of 55.5153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.556 ns/day, 15.421 hours/ns, 18.013 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.312 | 55.312 | 55.312 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025061 | 0.025061 | 0.025061 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.1671 | 0.1671 | 0.1671 | 0.0 | 0.30 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134158.0 ave 134158 max 134158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134158 Ave neighs/atom = 67.079000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436414662717, Press = -1.18047584321384 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10469.174 -10469.174 -10532.171 -10532.171 243.80435 243.80435 28025.551 28025.551 -825.65455 -825.65455 27000 -10466.322 -10466.322 -10532.153 -10532.153 254.77459 254.77459 28021.217 28021.217 -522.09102 -522.09102 Loop time of 51.6126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.337 hours/ns, 19.375 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.347 | 51.347 | 51.347 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024877 | 0.024877 | 0.024877 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21001 | 0.21001 | 0.21001 | 0.0 | 0.41 Other | | 0.03081 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134090.0 ave 134090 max 134090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134090 Ave neighs/atom = 67.045000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.314467958981, Press = -0.370138558987947 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10466.322 -10466.322 -10532.153 -10532.153 254.77459 254.77459 28021.217 28021.217 -522.09102 -522.09102 28000 -10467.418 -10467.418 -10529.907 -10529.907 241.84142 241.84142 28007.151 28007.151 417.07555 417.07555 Loop time of 52.0626 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.462 hours/ns, 19.208 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.914 | 51.914 | 51.914 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025474 | 0.025474 | 0.025474 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.21 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133936.0 ave 133936 max 133936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133936 Ave neighs/atom = 66.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.31917026529, Press = -0.508399294442625 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10467.418 -10467.418 -10529.907 -10529.907 241.84142 241.84142 28007.151 28007.151 417.07555 417.07555 29000 -10466.717 -10466.717 -10531.913 -10531.913 252.31621 252.31621 28010.556 28010.556 -28.375385 -28.375385 Loop time of 53.4502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.616 ns/day, 14.847 hours/ns, 18.709 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.293 | 53.293 | 53.293 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051 | 0.051 | 0.051 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.094765 | 0.094765 | 0.094765 | 0.0 | 0.18 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134358.0 ave 134358 max 134358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134358 Ave neighs/atom = 67.179000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356116684705, Press = -0.633199898805939 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10466.717 -10466.717 -10531.913 -10531.913 252.31621 252.31621 28010.556 28010.556 -28.375385 -28.375385 30000 -10468.518 -10468.518 -10532.249 -10532.249 246.64413 246.64413 28006.632 28006.632 121.14954 121.14954 Loop time of 51.5692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.675 ns/day, 14.325 hours/ns, 19.391 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.445 | 51.445 | 51.445 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087755 | 0.087755 | 0.087755 | 0.0 | 0.17 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134128.0 ave 134128 max 134128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134128 Ave neighs/atom = 67.064000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370604257054, Press = -0.466520594895947 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10468.518 -10468.518 -10532.249 -10532.249 246.64413 246.64413 28006.632 28006.632 121.14954 121.14954 31000 -10466.884 -10466.884 -10531.338 -10531.338 249.44358 249.44358 27987.617 27987.617 1327.9894 1327.9894 Loop time of 49.1154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.643 hours/ns, 20.360 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.96 | 48.96 | 48.96 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.24 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134076.0 ave 134076 max 134076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134076 Ave neighs/atom = 67.038000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.371094672725, Press = -1.14964759893432 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10466.884 -10466.884 -10531.338 -10531.338 249.44358 249.44358 27987.617 27987.617 1327.9894 1327.9894 32000 -10463.963 -10463.963 -10531.716 -10531.716 262.21395 262.21395 28014.165 28014.165 -33.280669 -33.280669 Loop time of 49.3473 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.708 hours/ns, 20.265 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.198 | 49.198 | 49.198 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025016 | 0.025016 | 0.025016 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.23 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134354.0 ave 134354 max 134354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134354 Ave neighs/atom = 67.177000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381489721515, Press = -2.46077340009567 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10463.963 -10463.963 -10531.716 -10531.716 262.21395 262.21395 28014.165 28014.165 -33.280669 -33.280669 33000 -10467.63 -10467.63 -10531.021 -10531.021 245.32918 245.32918 28048.685 28048.685 -2052.6226 -2052.6226 Loop time of 52.019 on 1 procs for 1000 steps with 2000 atoms Performance: 1.661 ns/day, 14.450 hours/ns, 19.224 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.813 | 51.813 | 51.813 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026397 | 0.026397 | 0.026397 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.32 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134170.0 ave 134170 max 134170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134170 Ave neighs/atom = 67.085000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430752069042, Press = -1.97351927728719 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10467.63 -10467.63 -10531.021 -10531.021 245.32918 245.32918 28048.685 28048.685 -2052.6226 -2052.6226 34000 -10464.341 -10464.341 -10529.649 -10529.649 252.74937 252.74937 28057.571 28057.571 -2260.2894 -2260.2894 Loop time of 47.2318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.829 ns/day, 13.120 hours/ns, 21.172 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.088 | 47.088 | 47.088 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.23 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133992.0 ave 133992 max 133992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133992 Ave neighs/atom = 66.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.479520632096, Press = 0.387956240680691 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10464.341 -10464.341 -10529.649 -10529.649 252.74937 252.74937 28057.571 28057.571 -2260.2894 -2260.2894 35000 -10467.925 -10467.925 -10534.081 -10534.081 256.03291 256.03291 28007.541 28007.541 124.0022 124.0022 Loop time of 46.6145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.486 | 46.486 | 46.486 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.092423 | 0.092423 | 0.092423 | 0.0 | 0.20 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134084.0 ave 134084 max 134084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134084 Ave neighs/atom = 67.042000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459048699792, Press = 0.335296379082851 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10467.925 -10467.925 -10534.081 -10534.081 256.03291 256.03291 28007.541 28007.541 124.0022 124.0022 36000 -10465.059 -10465.059 -10531.472 -10531.472 257.02617 257.02617 27998.807 27998.807 830.40041 830.40041 Loop time of 49.3926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.749 ns/day, 13.720 hours/ns, 20.246 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.186 | 49.186 | 49.186 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04637 | 0.04637 | 0.04637 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.30 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133950.0 ave 133950 max 133950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133950 Ave neighs/atom = 66.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.474605836987, Press = -0.393214760713534 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10465.059 -10465.059 -10531.472 -10531.472 257.02617 257.02617 27998.807 27998.807 830.40041 830.40041 37000 -10466.133 -10466.133 -10532.988 -10532.988 258.73517 258.73517 27999.624 27999.624 703.07719 703.07719 Loop time of 49.5179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.755 hours/ns, 20.195 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.388 | 49.388 | 49.388 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029948 | 0.029948 | 0.029948 | 0.0 | 0.06 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.088512 | 0.088512 | 0.088512 | 0.0 | 0.18 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134364.0 ave 134364 max 134364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134364 Ave neighs/atom = 67.182000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471072195123, Press = -0.663519375350626 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10466.133 -10466.133 -10532.988 -10532.988 258.73517 258.73517 27999.624 27999.624 703.07719 703.07719 38000 -10464.015 -10464.015 -10531.568 -10531.568 261.43822 261.43822 28014.525 28014.525 58.817139 58.817139 Loop time of 47.7461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.810 ns/day, 13.263 hours/ns, 20.944 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.582 | 47.582 | 47.582 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.10758 | 0.10758 | 0.10758 | 0.0 | 0.23 Other | | 0.03094 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134078.0 ave 134078 max 134078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134078 Ave neighs/atom = 67.039000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.54324737844, Press = -1.52118116635987 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10464.015 -10464.015 -10531.568 -10531.568 261.43822 261.43822 28014.525 28014.525 58.817139 58.817139 39000 -10466.732 -10466.732 -10530.773 -10530.773 247.84725 247.84725 28054.045 28054.045 -2183.6061 -2183.6061 Loop time of 49.6158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.741 ns/day, 13.782 hours/ns, 20.155 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.393 | 49.393 | 49.393 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045028 | 0.045028 | 0.045028 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.34 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133916.0 ave 133916 max 133916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133916 Ave neighs/atom = 66.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.544275420876, Press = -1.69838624566725 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10466.732 -10466.732 -10530.773 -10530.773 247.84725 247.84725 28054.045 28054.045 -2183.6061 -2183.6061 40000 -10463.689 -10463.689 -10530.895 -10530.895 260.09657 260.09657 28060.321 28060.321 -2377.2608 -2377.2608 Loop time of 47.734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.810 ns/day, 13.259 hours/ns, 20.949 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.545 | 47.545 | 47.545 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08528 | 0.08528 | 0.08528 | 0.0 | 0.18 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.087603 | 0.087603 | 0.087603 | 0.0 | 0.18 Other | | 0.0158 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133920.0 ave 133920 max 133920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133920 Ave neighs/atom = 66.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.595976903968, Press = 0.386538336384545 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10463.689 -10463.689 -10530.895 -10530.895 260.09657 260.09657 28060.321 28060.321 -2377.2608 -2377.2608 41000 -10467.174 -10467.174 -10533.802 -10533.802 257.85714 257.85714 28011.561 28011.561 -63.927319 -63.927319 Loop time of 42.3659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.039 ns/day, 11.768 hours/ns, 23.604 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.222 | 42.222 | 42.222 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02527 | 0.02527 | 0.02527 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.108 | 0.108 | 0.108 | 0.0 | 0.25 Other | | 0.011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133742.0 ave 133742 max 133742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133742 Ave neighs/atom = 66.871000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.646442618146, Press = 0.698162100844721 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10467.174 -10467.174 -10533.802 -10533.802 257.85714 257.85714 28011.561 28011.561 -63.927319 -63.927319 42000 -10464.33 -10464.33 -10532.234 -10532.234 262.79431 262.79431 27999.514 27999.514 750.57405 750.57405 Loop time of 42.5975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.028 ns/day, 11.833 hours/ns, 23.476 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.473 | 42.473 | 42.473 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025055 | 0.025055 | 0.025055 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.088172 | 0.088172 | 0.088172 | 0.0 | 0.21 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133832.0 ave 133832 max 133832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133832 Ave neighs/atom = 66.916000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.63696723498, Press = -0.0807016185819828 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10464.33 -10464.33 -10532.234 -10532.234 262.79431 262.79431 27999.514 27999.514 750.57405 750.57405 43000 -10465.758 -10465.758 -10532.941 -10532.941 260.00355 260.00355 28003.358 28003.358 473.22062 473.22062 Loop time of 39.2098 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.892 hours/ns, 25.504 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.086 | 39.086 | 39.086 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025344 | 0.025344 | 0.025344 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.087531 | 0.087531 | 0.087531 | 0.0 | 0.22 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134120.0 ave 134120 max 134120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134120 Ave neighs/atom = 67.060000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.62047499981, Press = -0.94389907970746 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10465.758 -10465.758 -10532.941 -10532.941 260.00355 260.00355 28003.358 28003.358 473.22062 473.22062 44000 -10467.163 -10467.163 -10533.142 -10533.142 255.34608 255.34608 28016.915 28016.915 -261.05432 -261.05432 Loop time of 57.8595 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.072 hours/ns, 17.283 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.732 | 57.732 | 57.732 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 0.05 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.089459 | 0.089459 | 0.089459 | 0.0 | 0.15 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134100.0 ave 134100 max 134100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134100 Ave neighs/atom = 67.050000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.679454342077, Press = -1.3218099231786 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10467.163 -10467.163 -10533.142 -10533.142 255.34608 255.34608 28016.915 28016.915 -261.05432 -261.05432 45000 -10465.227 -10465.227 -10529.6 -10529.6 249.12966 249.12966 28057.922 28057.922 -2261.2876 -2261.2876 Loop time of 57.7172 on 1 procs for 1000 steps with 2000 atoms Performance: 1.497 ns/day, 16.033 hours/ns, 17.326 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.552 | 57.552 | 57.552 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025209 | 0.025209 | 0.025209 | 0.0 | 0.04 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.22 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133894.0 ave 133894 max 133894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133894 Ave neighs/atom = 66.947000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.665091923569, Press = -1.12836106881142 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10465.227 -10465.227 -10529.6 -10529.6 249.12966 249.12966 28057.922 28057.922 -2261.2876 -2261.2876 46000 -10466.653 -10466.653 -10532.03 -10532.03 253.01818 253.01818 28061.834 28061.834 -2580.6715 -2580.6715 Loop time of 56.7827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.773 hours/ns, 17.611 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.529 | 56.529 | 56.529 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06513 | 0.06513 | 0.06513 | 0.0 | 0.11 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.1781 | 0.1781 | 0.1781 | 0.0 | 0.31 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133910.0 ave 133910 max 133910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133910 Ave neighs/atom = 66.955000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.596982400136, Press = 0.617884744959594 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10466.653 -10466.653 -10532.03 -10532.03 253.01818 253.01818 28061.834 28061.834 -2580.6715 -2580.6715 47000 -10463.58 -10463.58 -10529.424 -10529.424 254.81991 254.81991 28007.21 28007.21 574.2476 574.2476 Loop time of 57.8424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.494 ns/day, 16.067 hours/ns, 17.288 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.587 | 57.587 | 57.587 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070348 | 0.070348 | 0.070348 | 0.0 | 0.12 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.27 Other | | 0.03092 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133670.0 ave 133670 max 133670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133670 Ave neighs/atom = 66.835000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.621722119274, Press = 0.689230191251468 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10463.58 -10463.58 -10529.424 -10529.424 254.81991 254.81991 28007.21 28007.21 574.2476 574.2476 48000 -10468.366 -10468.366 -10533.099 -10533.099 250.52346 250.52346 27989.239 27989.239 1194.0132 1194.0132 Loop time of 58.5987 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.277 hours/ns, 17.065 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.365 | 58.365 | 58.365 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045456 | 0.045456 | 0.045456 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.17778 | 0.17778 | 0.17778 | 0.0 | 0.30 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134286.0 ave 134286 max 134286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134286 Ave neighs/atom = 67.143000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.619837827786, Press = -0.257923689302779 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10468.366 -10468.366 -10533.099 -10533.099 250.52346 250.52346 27989.239 27989.239 1194.0132 1194.0132 49000 -10466.57 -10466.57 -10531.582 -10531.582 251.60099 251.60099 28003.011 28003.011 586.39589 586.39589 Loop time of 62.6849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.412 hours/ns, 15.953 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.508 | 62.508 | 62.508 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 0.04 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.141 | 0.141 | 0.141 | 0.0 | 0.22 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134012.0 ave 134012 max 134012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134012 Ave neighs/atom = 67.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.564187455552, Press = -0.963751277326272 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10466.57 -10466.57 -10531.582 -10531.582 251.60099 251.60099 28003.011 28003.011 586.39589 586.39589 50000 -10467.346 -10467.346 -10532.534 -10532.534 252.28718 252.28718 28026.964 28026.964 -819.95374 -819.95374 Loop time of 58.11 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.142 hours/ns, 17.209 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.944 | 57.944 | 57.944 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045246 | 0.045246 | 0.045246 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.19 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134264.0 ave 134264 max 134264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134264 Ave neighs/atom = 67.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.556681360298, Press = -0.976414984783298 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10467.346 -10467.346 -10532.534 -10532.534 252.28718 252.28718 28026.964 28026.964 -819.95374 -819.95374 51000 -10463.554 -10463.554 -10529.901 -10529.901 256.77091 256.77091 28042.622 28042.622 -1470.4508 -1470.4508 Loop time of 55.7259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.550 ns/day, 15.479 hours/ns, 17.945 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.522 | 55.522 | 55.522 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025268 | 0.025268 | 0.025268 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.30 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133960.0 ave 133960 max 133960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133960 Ave neighs/atom = 66.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.576046870307, Press = -0.438727407699105 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10463.554 -10463.554 -10529.901 -10529.901 256.77091 256.77091 28042.622 28042.622 -1470.4508 -1470.4508 52000 -10466.503 -10466.503 -10533.064 -10533.064 257.59792 257.59792 28026.514 28026.514 -873.1492 -873.1492 Loop time of 53.6886 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.913 hours/ns, 18.626 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.545 | 53.545 | 53.545 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10743 | 0.10743 | 0.10743 | 0.0 | 0.20 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134226.0 ave 134226 max 134226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134226 Ave neighs/atom = 67.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.584540422908, Press = 0.46306280995729 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10466.503 -10466.503 -10533.064 -10533.064 257.59792 257.59792 28026.514 28026.514 -873.1492 -873.1492 53000 -10461.655 -10461.655 -10529.708 -10529.708 263.37098 263.37098 27988.62 27988.62 1568.6009 1568.6009 Loop time of 54.9828 on 1 procs for 1000 steps with 2000 atoms Performance: 1.571 ns/day, 15.273 hours/ns, 18.187 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.843 | 54.843 | 54.843 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088303 | 0.088303 | 0.088303 | 0.0 | 0.16 Other | | 0.02659 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133888.0 ave 133888 max 133888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133888 Ave neighs/atom = 66.944000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.614766736948, Press = 0.478554497633713 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10461.655 -10461.655 -10529.708 -10529.708 263.37098 263.37098 27988.62 27988.62 1568.6009 1568.6009 54000 -10467.175 -10467.175 -10532.137 -10532.137 251.40951 251.40951 27974.581 27974.581 2124.0867 2124.0867 Loop time of 56.4128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.532 ns/day, 15.670 hours/ns, 17.726 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.169 | 56.169 | 56.169 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.19 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.23 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134446.0 ave 134446 max 134446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134446 Ave neighs/atom = 67.223000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.625423901143, Press = -0.647950911906925 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10467.175 -10467.175 -10532.137 -10532.137 251.40951 251.40951 27974.581 27974.581 2124.0867 2124.0867 55000 -10466.029 -10466.029 -10533.009 -10533.009 259.21916 259.21916 28011.464 28011.464 119.529 119.529 Loop time of 61.8034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.398 ns/day, 17.168 hours/ns, 16.180 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.578 | 61.578 | 61.578 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025957 | 0.025957 | 0.025957 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.27 Other | | 0.03087 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134418.0 ave 134418 max 134418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134418 Ave neighs/atom = 67.209000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.623168994687, Press = -1.17159335941 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10466.029 -10466.029 -10533.009 -10533.009 259.21916 259.21916 28011.464 28011.464 119.529 119.529 56000 -10465.384 -10465.384 -10529.886 -10529.886 249.63011 249.63011 28040.775 28040.775 -1326.746 -1326.746 Loop time of 54.2239 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.062 hours/ns, 18.442 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.007 | 54.007 | 54.007 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.18092 | 0.18092 | 0.18092 | 0.0 | 0.33 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133932.0 ave 133932 max 133932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133932 Ave neighs/atom = 66.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.623010572051, Press = -0.992316136346779 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10465.384 -10465.384 -10529.886 -10529.886 249.63011 249.63011 28040.775 28040.775 -1326.746 -1326.746 57000 -10467.556 -10467.556 -10532.952 -10532.952 253.09072 253.09072 28054.365 28054.365 -2463.917 -2463.917 Loop time of 56.5092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.529 ns/day, 15.697 hours/ns, 17.696 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.322 | 56.322 | 56.322 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026903 | 0.026903 | 0.026903 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.26 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134040.0 ave 134040 max 134040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134040 Ave neighs/atom = 67.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.614709093513, Press = 0.119804800089423 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10467.556 -10467.556 -10532.952 -10532.952 253.09072 253.09072 28054.365 28054.365 -2463.917 -2463.917 58000 -10465.519 -10465.519 -10529.759 -10529.759 248.61325 248.61325 28001.669 28001.669 698.44239 698.44239 Loop time of 55.2808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.563 ns/day, 15.356 hours/ns, 18.089 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.097 | 55.097 | 55.097 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065394 | 0.065394 | 0.065394 | 0.0 | 0.12 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.20 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133880.0 ave 133880 max 133880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133880 Ave neighs/atom = 66.940000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.603178018828, Press = 1.40381743999575 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10465.519 -10465.519 -10529.759 -10529.759 248.61325 248.61325 28001.669 28001.669 698.44239 698.44239 59000 -10467.491 -10467.491 -10533.706 -10533.706 256.26172 256.26172 27980.5 27980.5 1580.1301 1580.1301 Loop time of 58.2158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.484 ns/day, 16.171 hours/ns, 17.177 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.996 | 57.996 | 57.996 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025317 | 0.025317 | 0.025317 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.18309 | 0.18309 | 0.18309 | 0.0 | 0.31 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134508.0 ave 134508 max 134508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134508 Ave neighs/atom = 67.254000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.56864692544, Press = -0.0328971829870581 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10467.491 -10467.491 -10533.706 -10533.706 256.26172 256.26172 27980.5 27980.5 1580.1301 1580.1301 60000 -10467.614 -10467.614 -10532.044 -10532.044 249.35092 249.35092 27995.235 27995.235 844.59588 844.59588 Loop time of 55.9333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.545 ns/day, 15.537 hours/ns, 17.878 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.74 | 55.74 | 55.74 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038639 | 0.038639 | 0.038639 | 0.0 | 0.07 Output | 6.47e-05 | 6.47e-05 | 6.47e-05 | 0.0 | 0.00 Modify | 0.14331 | 0.14331 | 0.14331 | 0.0 | 0.26 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134228.0 ave 134228 max 134228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134228 Ave neighs/atom = 67.114000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.506604692174, Press = -0.590660555677234 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10467.614 -10467.614 -10532.044 -10532.044 249.35092 249.35092 27995.235 27995.235 844.59588 844.59588 61000 -10466.325 -10466.325 -10531.455 -10531.455 252.05817 252.05817 28020.838 28020.838 -457.89028 -457.89028 Loop time of 53.6016 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.889 hours/ns, 18.656 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.387 | 53.387 | 53.387 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.05 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.13821 | 0.13821 | 0.13821 | 0.0 | 0.26 Other | | 0.05099 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134208.0 ave 134208 max 134208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134208 Ave neighs/atom = 67.104000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497335012982, Press = -0.82264851322536 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10466.325 -10466.325 -10531.455 -10531.455 252.05817 252.05817 28020.838 28020.838 -457.89028 -457.89028 62000 -10463.158 -10463.158 -10531.557 -10531.557 264.71019 264.71019 28061.897 28061.897 -2573.9549 -2573.9549 Loop time of 54.4763 on 1 procs for 1000 steps with 2000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.357 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.311 | 54.311 | 54.311 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045514 | 0.045514 | 0.045514 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.0886 | 0.0886 | 0.0886 | 0.0 | 0.16 Other | | 0.03093 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134098.0 ave 134098 max 134098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134098 Ave neighs/atom = 67.049000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.46850879948, Press = -0.484700799548533 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10463.158 -10463.158 -10531.557 -10531.557 264.71019 264.71019 28061.897 28061.897 -2573.9549 -2573.9549 63000 -10467.479 -10467.479 -10531.063 -10531.063 246.07646 246.07646 28041.786 28041.786 -1569.1634 -1569.1634 Loop time of 54.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 1.587 ns/day, 15.118 hours/ns, 18.374 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.187 | 54.187 | 54.187 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045351 | 0.045351 | 0.045351 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.18304 | 0.18304 | 0.18304 | 0.0 | 0.34 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133796.0 ave 133796 max 133796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133796 Ave neighs/atom = 66.898000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.48721391017, Press = 0.993212938958518 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10467.479 -10467.479 -10531.063 -10531.063 246.07646 246.07646 28041.786 28041.786 -1569.1634 -1569.1634 64000 -10465.494 -10465.494 -10530.255 -10530.255 250.63461 250.63461 27998.189 27998.189 925.24417 925.24417 Loop time of 52.7223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.639 ns/day, 14.645 hours/ns, 18.967 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.546 | 52.546 | 52.546 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055785 | 0.055785 | 0.055785 | 0.0 | 0.11 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.21 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134072.0 ave 134072 max 134072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134072 Ave neighs/atom = 67.036000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.495568087441, Press = 0.253340775518633 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10465.494 -10465.494 -10530.255 -10530.255 250.63461 250.63461 27998.189 27998.189 925.24417 925.24417 65000 -10467.838 -10467.838 -10531.84 -10531.84 247.69454 247.69454 27996.733 27996.733 706.29547 706.29547 Loop time of 46.5804 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.939 hours/ns, 21.468 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.416 | 46.416 | 46.416 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.23 Other | | 0.03102 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134304.0 ave 134304 max 134304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134304 Ave neighs/atom = 67.152000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.484681451118, Press = -0.271374077440218 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10467.838 -10467.838 -10531.84 -10531.84 247.69454 247.69454 27996.733 27996.733 706.29547 706.29547 66000 -10465.86 -10465.86 -10530 -10530 248.2282 248.2282 28010.044 28010.044 156.50142 156.50142 Loop time of 46.507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.919 hours/ns, 21.502 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.314 | 46.314 | 46.314 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024895 | 0.024895 | 0.024895 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.15709 | 0.15709 | 0.15709 | 0.0 | 0.34 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134232.0 ave 134232 max 134232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134232 Ave neighs/atom = 67.116000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477061498793, Press = -0.707351131748959 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10465.86 -10465.86 -10530 -10530 248.2282 248.2282 28010.044 28010.044 156.50142 156.50142 67000 -10469.015 -10469.015 -10533.614 -10533.614 250.0065 250.0065 28033.139 28033.139 -1468.5036 -1468.5036 Loop time of 44.3567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.948 ns/day, 12.321 hours/ns, 22.545 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.207 | 44.207 | 44.207 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 0.07 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.086973 | 0.086973 | 0.086973 | 0.0 | 0.20 Other | | 0.03242 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134324.0 ave 134324 max 134324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134324 Ave neighs/atom = 67.162000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436935720083, Press = -0.66443441185362 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10469.015 -10469.015 -10533.614 -10533.614 250.0065 250.0065 28033.139 28033.139 -1468.5036 -1468.5036 68000 -10465.483 -10465.483 -10531.836 -10531.836 256.79622 256.79622 28061.841 28061.841 -2649.3841 -2649.3841 Loop time of 44.5736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.938 ns/day, 12.382 hours/ns, 22.435 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.45 | 44.45 | 44.45 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025296 | 0.025296 | 0.025296 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.08777 | 0.08777 | 0.08777 | 0.0 | 0.20 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133820.0 ave 133820 max 133820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133820 Ave neighs/atom = 66.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41061007126, Press = 0.109977628717043 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10465.483 -10465.483 -10531.836 -10531.836 256.79622 256.79622 28061.841 28061.841 -2649.3841 -2649.3841 69000 -10469.836 -10469.836 -10532.697 -10532.697 243.2801 243.2801 28009.126 28009.126 -27.041978 -27.041978 Loop time of 43.014 on 1 procs for 1000 steps with 2000 atoms Performance: 2.009 ns/day, 11.948 hours/ns, 23.248 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.862 | 42.862 | 42.862 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045159 | 0.045159 | 0.045159 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.095803 | 0.095803 | 0.095803 | 0.0 | 0.22 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133734.0 ave 133734 max 133734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133734 Ave neighs/atom = 66.867000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386565266213, Press = 0.675884211769256 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10469.836 -10469.836 -10532.697 -10532.697 243.2801 243.2801 28009.126 28009.126 -27.041978 -27.041978 70000 -10465.662 -10465.662 -10533.333 -10533.333 261.89115 261.89115 27986.482 27986.482 1404.782 1404.782 Loop time of 41.0801 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.411 hours/ns, 24.343 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.932 | 40.932 | 40.932 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045216 | 0.045216 | 0.045216 | 0.0 | 0.11 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.092211 | 0.092211 | 0.092211 | 0.0 | 0.22 Other | | 0.01089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134028.0 ave 134028 max 134028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134028 Ave neighs/atom = 67.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368920249971, Press = 0.130990329135019 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10465.662 -10465.662 -10533.333 -10533.333 261.89115 261.89115 27986.482 27986.482 1404.782 1404.782 71000 -10468.914 -10468.914 -10533.22 -10533.22 248.87199 248.87199 27986.173 27986.173 1292.7522 1292.7522 Loop time of 42.2773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.044 ns/day, 11.744 hours/ns, 23.653 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.151 | 42.151 | 42.151 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 0.06 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.087708 | 0.087708 | 0.087708 | 0.0 | 0.21 Other | | 0.01352 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134120.0 ave 134120 max 134120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134120 Ave neighs/atom = 67.060000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.337758473684, Press = -0.506940512541931 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10468.914 -10468.914 -10533.22 -10533.22 248.87199 248.87199 27986.173 27986.173 1292.7522 1292.7522 72000 -10465.829 -10465.829 -10532.329 -10532.329 257.36133 257.36133 28017.441 28017.441 -200.78727 -200.78727 Loop time of 43.0345 on 1 procs for 1000 steps with 2000 atoms Performance: 2.008 ns/day, 11.954 hours/ns, 23.237 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.871 | 42.871 | 42.871 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02509 | 0.02509 | 0.02509 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.12752 | 0.12752 | 0.12752 | 0.0 | 0.30 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134170.0 ave 134170 max 134170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134170 Ave neighs/atom = 67.085000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.303368540163, Press = -0.773089935805492 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10465.829 -10465.829 -10532.329 -10532.329 257.36133 257.36133 28017.441 28017.441 -200.78727 -200.78727 73000 -10468.2 -10468.2 -10532.281 -10532.281 248.00184 248.00184 28037.941 28037.941 -1422.1526 -1422.1526 Loop time of 40.4054 on 1 procs for 1000 steps with 2000 atoms Performance: 2.138 ns/day, 11.224 hours/ns, 24.749 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.228 | 40.228 | 40.228 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 0.07 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.13774 | 0.13774 | 0.13774 | 0.0 | 0.34 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134014.0 ave 134014 max 134014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134014 Ave neighs/atom = 67.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.29098199145, Press = -0.382152936502404 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10468.2 -10468.2 -10532.281 -10532.281 248.00184 248.00184 28037.941 28037.941 -1422.1526 -1422.1526 74000 -10463.418 -10463.418 -10528.767 -10528.767 252.9052 252.9052 28050.216 28050.216 -1849.7431 -1849.7431 Loop time of 42.82 on 1 procs for 1000 steps with 2000 atoms Performance: 2.018 ns/day, 11.894 hours/ns, 23.354 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.655 | 42.655 | 42.655 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025257 | 0.025257 | 0.025257 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.30 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133962.0 ave 133962 max 133962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133962 Ave neighs/atom = 66.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.315182751064, Press = 0.349292767443882 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10463.418 -10463.418 -10528.767 -10528.767 252.9052 252.9052 28050.216 28050.216 -1849.7431 -1849.7431 75000 -10465.771 -10465.771 -10532.643 -10532.643 258.80187 258.80187 27987.577 27987.577 1320.5908 1320.5908 Loop time of 40.872 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.353 hours/ns, 24.467 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.747 | 40.747 | 40.747 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089003 | 0.089003 | 0.089003 | 0.0 | 0.22 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134270.0 ave 134270 max 134270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134270 Ave neighs/atom = 67.135000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.316309950274, Press = 0.919818580258684 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10465.771 -10465.771 -10532.643 -10532.643 258.80187 258.80187 27987.577 27987.577 1320.5908 1320.5908 76000 -10465.839 -10465.839 -10531.361 -10531.361 253.57722 253.57722 27967.552 27967.552 2518.5817 2518.5817 Loop time of 43.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 2.008 ns/day, 11.951 hours/ns, 23.243 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.899 | 42.899 | 42.899 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.06 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.087541 | 0.087541 | 0.087541 | 0.0 | 0.20 Other | | 0.01079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134130.0 ave 134130 max 134130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134130 Ave neighs/atom = 67.065000 Neighbor list builds = 0 Dangerous builds = 0 28013.1913688737 LAMMPS calculation completed