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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47437.9270158353 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47437.927 47437.927 3877.4978 3877.4978 1000 -13848.287 -13848.287 -14017.807 -14017.807 327.94896 327.94896 47756.743 47756.743 2513.5308 2513.5308 Loop time of 45.2593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.572 hours/ns, 22.095 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.026 | 45.026 | 45.026 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039997 | 0.039997 | 0.039997 | 0.0 | 0.09 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.36 Other | | 0.03004 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13848.287 -13848.287 -14017.807 -14017.807 327.94896 327.94896 47756.743 47756.743 2513.5308 2513.5308 2000 -13836.665 -13836.665 -14011.165 -14011.165 337.58302 337.58302 47826.434 47826.434 461.6382 461.6382 Loop time of 44.4343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.505 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.217 | 44.217 | 44.217 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.09 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.36 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311540.0 ave 311540 max 311540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311540 Ave neighs/atom = 77.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13836.665 -13836.665 -14011.165 -14011.165 337.58302 337.58302 47826.434 47826.434 461.6382 461.6382 3000 -13839.293 -13839.293 -14009.93 -14009.93 330.1091 330.1091 47838.279 47838.279 60.74245 60.74245 Loop time of 44.6674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.408 hours/ns, 22.388 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.448 | 44.448 | 44.448 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039906 | 0.039906 | 0.039906 | 0.0 | 0.09 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.36 Other | | 0.01936 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311430.0 ave 311430 max 311430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311430 Ave neighs/atom = 77.857500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13839.293 -13839.293 -14009.93 -14009.93 330.1091 330.1091 47838.279 47838.279 60.74245 60.74245 4000 -13845.455 -13845.455 -14016.613 -14016.613 331.11636 331.11636 47878.918 47878.918 -1321.3514 -1321.3514 Loop time of 45.1081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.530 hours/ns, 22.169 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.888 | 44.888 | 44.888 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03918 | 0.03918 | 0.03918 | 0.0 | 0.09 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.36 Other | | 0.01965 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311386.0 ave 311386 max 311386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311386 Ave neighs/atom = 77.846500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13845.455 -13845.455 -14016.613 -14016.613 331.11636 331.11636 47878.918 47878.918 -1321.3514 -1321.3514 5000 -13842.284 -13842.284 -14014.476 -14014.476 333.11838 333.11838 47858.99 47858.99 -870.4789 -870.4789 Loop time of 47.7862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.927 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.558 | 47.558 | 47.558 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040017 | 0.040017 | 0.040017 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.35 Other | | 0.02086 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311420.0 ave 311420 max 311420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311420 Ave neighs/atom = 77.855000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.59828514393, Press = -196.402444582805 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13842.284 -13842.284 -14014.476 -14014.476 333.11838 333.11838 47858.99 47858.99 -870.4789 -870.4789 6000 -13837.951 -13837.951 -14012.831 -14012.831 338.31767 338.31767 47848.228 47848.228 -219.11875 -219.11875 Loop time of 48.3196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.422 hours/ns, 20.696 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.071 | 48.071 | 48.071 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04074 | 0.04074 | 0.04074 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17063 | 0.17063 | 0.17063 | 0.0 | 0.35 Other | | 0.03677 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311348.0 ave 311348 max 311348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311348 Ave neighs/atom = 77.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832533094184, Press = -40.7247058355417 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13837.951 -13837.951 -14012.831 -14012.831 338.31767 338.31767 47848.228 47848.228 -219.11875 -219.11875 7000 -13838.056 -13838.056 -14013.025 -14013.025 338.48941 338.48941 47819.344 47819.344 702.65266 702.65266 Loop time of 48.7334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.504 | 48.504 | 48.504 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.35 Other | | 0.01964 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311376.0 ave 311376 max 311376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311376 Ave neighs/atom = 77.844000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961551603368, Press = -21.6043166988314 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13838.056 -13838.056 -14013.025 -14013.025 338.48941 338.48941 47819.344 47819.344 702.65266 702.65266 8000 -13843.174 -13843.174 -14015.164 -14015.164 332.72459 332.72459 47782.577 47782.577 1565.553 1565.553 Loop time of 48.1552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.376 hours/ns, 20.766 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.906 | 47.906 | 47.906 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040198 | 0.040198 | 0.040198 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18954 | 0.18954 | 0.18954 | 0.0 | 0.39 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311516.0 ave 311516 max 311516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311516 Ave neighs/atom = 77.879000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.62776005722, Press = -4.20372237176863 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13843.174 -13843.174 -14015.164 -14015.164 332.72459 332.72459 47782.577 47782.577 1565.553 1565.553 9000 -13837.61 -13837.61 -14013.008 -14013.008 339.31925 339.31925 47756.017 47756.017 2275.2732 2275.2732 Loop time of 48.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.529 hours/ns, 20.532 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.47 | 48.47 | 48.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045774 | 0.045774 | 0.045774 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17007 | 0.17007 | 0.17007 | 0.0 | 0.35 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311570.0 ave 311570 max 311570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311570 Ave neighs/atom = 77.892500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.003111973172, Press = 7.1878564627215 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13837.61 -13837.61 -14013.008 -14013.008 339.31925 339.31925 47756.017 47756.017 2275.2732 2275.2732 10000 -13839.027 -13839.027 -14012.647 -14012.647 335.87849 335.87849 47831.068 47831.068 313.65271 313.65271 Loop time of 48.1166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.366 hours/ns, 20.783 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.878 | 47.878 | 47.878 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040321 | 0.040321 | 0.040321 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.17798 | 0.17798 | 0.17798 | 0.0 | 0.37 Other | | 0.01998 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311470.0 ave 311470 max 311470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311470 Ave neighs/atom = 77.867500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.036885197344, Press = 9.68515393071998 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13839.027 -13839.027 -14012.647 -14012.647 335.87849 335.87849 47831.068 47831.068 313.65271 313.65271 11000 -13841.662 -13841.662 -14013.833 -14013.833 333.07702 333.07702 47867.25 47867.25 -886.49294 -886.49294 Loop time of 49.2634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.684 hours/ns, 20.299 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.035 | 49.035 | 49.035 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040366 | 0.040366 | 0.040366 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.34 Other | | 0.01978 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311438.0 ave 311438 max 311438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311438 Ave neighs/atom = 77.859500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.978041473488, Press = 0.730370628177464 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13841.662 -13841.662 -14013.833 -14013.833 333.07702 333.07702 47867.25 47867.25 -886.49294 -886.49294 12000 -13844.961 -13844.961 -14014.848 -14014.848 328.65808 328.65808 47854.149 47854.149 -591.60289 -591.60289 Loop time of 48.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.591 hours/ns, 20.438 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.696 | 48.696 | 48.696 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 0.08 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 0.35 Other | | 0.02063 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311412.0 ave 311412 max 311412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311412 Ave neighs/atom = 77.853000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.794984013539, Press = -3.72992391940147 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13844.961 -13844.961 -14014.848 -14014.848 328.65808 328.65808 47854.149 47854.149 -591.60289 -591.60289 13000 -13841.025 -13841.025 -14015.521 -14015.521 337.5741 337.5741 47843.241 47843.241 -505.05404 -505.05404 Loop time of 49.141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.650 hours/ns, 20.350 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.912 | 48.912 | 48.912 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040291 | 0.040291 | 0.040291 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.34 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311452.0 ave 311452 max 311452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311452 Ave neighs/atom = 77.863000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.046807908768, Press = -3.8881027156478 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13841.025 -13841.025 -14015.521 -14015.521 337.5741 337.5741 47843.241 47843.241 -505.05404 -505.05404 14000 -13841.367 -13841.367 -14015.037 -14015.037 335.97562 335.97562 47806.039 47806.039 870.28998 870.28998 Loop time of 48.1811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.384 hours/ns, 20.755 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.94 | 47.94 | 47.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 0.11 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16952 | 0.16952 | 0.16952 | 0.0 | 0.35 Other | | 0.01995 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311372.0 ave 311372 max 311372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311372 Ave neighs/atom = 77.843000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.982443398025, Press = -0.973893053241236 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13841.367 -13841.367 -14015.037 -14015.037 335.97562 335.97562 47806.039 47806.039 870.28998 870.28998 15000 -13841.322 -13841.322 -14012.055 -14012.055 330.29466 330.29466 47820.945 47820.945 301.67803 301.67803 Loop time of 47.693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.248 hours/ns, 20.967 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.463 | 47.463 | 47.463 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040889 | 0.040889 | 0.040889 | 0.0 | 0.09 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 0.35 Other | | 0.01967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311428.0 ave 311428 max 311428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311428 Ave neighs/atom = 77.857000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.881329850236, Press = 0.755488803055841 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13841.322 -13841.322 -14012.055 -14012.055 330.29466 330.29466 47820.945 47820.945 301.67803 301.67803 16000 -13843.262 -13843.262 -14015.367 -14015.367 332.9486 332.9486 47835.562 47835.562 -18.955115 -18.955115 Loop time of 48.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.449 hours/ns, 20.654 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.176 | 48.176 | 48.176 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 0.08 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.17907 | 0.17907 | 0.17907 | 0.0 | 0.37 Other | | 0.02003 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311302.0 ave 311302 max 311302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311302 Ave neighs/atom = 77.825500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.965252726032, Press = 1.0968273667905 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13843.262 -13843.262 -14015.367 -14015.367 332.9486 332.9486 47835.562 47835.562 -18.955115 -18.955115 17000 -13837.401 -13837.401 -14010.25 -14010.25 334.3894 334.3894 47857.906 47857.906 -669.91843 -669.91843 Loop time of 48.6791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.522 hours/ns, 20.543 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.427 | 48.427 | 48.427 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060308 | 0.060308 | 0.060308 | 0.0 | 0.12 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 0.35 Other | | 0.01996 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311454.0 ave 311454 max 311454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311454 Ave neighs/atom = 77.863500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.062969576501, Press = 2.33586735547552 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13837.401 -13837.401 -14010.25 -14010.25 334.3894 334.3894 47857.906 47857.906 -669.91843 -669.91843 18000 -13839.342 -13839.342 -14015.969 -14015.969 341.69622 341.69622 47890.639 47890.639 -1465.7905 -1465.7905 Loop time of 49.4862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.746 hours/ns, 20.208 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.256 | 49.256 | 49.256 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03998 | 0.03998 | 0.03998 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 0.34 Other | | 0.01969 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311246.0 ave 311246 max 311246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311246 Ave neighs/atom = 77.811500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.970502694042, Press = 1.16827589209489 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13839.342 -13839.342 -14015.969 -14015.969 341.69622 341.69622 47890.639 47890.639 -1465.7905 -1465.7905 19000 -13841.389 -13841.389 -14012.914 -14012.914 331.8259 331.8259 47897.776 47897.776 -1713.3282 -1713.3282 Loop time of 49.1598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.656 hours/ns, 20.342 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.885 | 48.885 | 48.885 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040035 | 0.040035 | 0.040035 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21116 | 0.21116 | 0.21116 | 0.0 | 0.43 Other | | 0.02361 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311372.0 ave 311372 max 311372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311372 Ave neighs/atom = 77.843000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.766228976136, Press = -3.09728657247906 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13841.389 -13841.389 -14012.914 -14012.914 331.8259 331.8259 47897.776 47897.776 -1713.3282 -1713.3282 20000 -13847.05 -13847.05 -14017.589 -14017.589 329.91958 329.91958 47836.65 47836.65 -224.62642 -224.62642 Loop time of 48.8461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.568 hours/ns, 20.472 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.614 | 48.614 | 48.614 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040314 | 0.040314 | 0.040314 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.35 Other | | 0.02186 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311328.0 ave 311328 max 311328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311328 Ave neighs/atom = 77.832000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.675003439378, Press = -6.12132303917017 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13847.05 -13847.05 -14017.589 -14017.589 329.91958 329.91958 47836.65 47836.65 -224.62642 -224.62642 21000 -13840.005 -13840.005 -14012.491 -14012.491 333.68587 333.68587 47810.557 47810.557 536.23097 536.23097 Loop time of 50.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.908 hours/ns, 19.972 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.831 | 49.831 | 49.831 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040576 | 0.040576 | 0.040576 | 0.0 | 0.08 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.17215 | 0.17215 | 0.17215 | 0.0 | 0.34 Other | | 0.02547 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311420.0 ave 311420 max 311420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311420 Ave neighs/atom = 77.855000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532540769638, Press = -2.17109358777808 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13840.005 -13840.005 -14012.491 -14012.491 333.68587 333.68587 47810.557 47810.557 536.23097 536.23097 22000 -13841.512 -13841.512 -14014.126 -14014.126 333.93368 333.93368 47809.636 47809.636 994.02306 994.02306 Loop time of 50.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.993 hours/ns, 19.851 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.149 | 50.149 | 50.149 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039781 | 0.039781 | 0.039781 | 0.0 | 0.08 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.33 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311374.0 ave 311374 max 311374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311374 Ave neighs/atom = 77.843500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423592905522, Press = -0.275659529200589 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13841.512 -13841.512 -14014.126 -14014.126 333.93368 333.93368 47809.636 47809.636 994.02306 994.02306 23000 -13840.077 -13840.077 -14013.858 -14013.858 336.19118 336.19118 47830.522 47830.522 374.99174 374.99174 Loop time of 49.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.708 hours/ns, 20.264 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.096 | 49.096 | 49.096 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04394 | 0.04394 | 0.04394 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 0.34 Other | | 0.03979 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311376.0 ave 311376 max 311376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311376 Ave neighs/atom = 77.844000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429621877506, Press = 1.75404211274296 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13840.077 -13840.077 -14013.858 -14013.858 336.19118 336.19118 47830.522 47830.522 374.99174 374.99174 24000 -13843.279 -13843.279 -14016.127 -14016.127 334.3879 334.3879 47881.785 47881.785 -1141.3797 -1141.3797 Loop time of 48.7652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.506 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.535 | 48.535 | 48.535 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041204 | 0.041204 | 0.041204 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.35 Other | | 0.01987 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311512.0 ave 311512 max 311512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311512 Ave neighs/atom = 77.878000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379604891112, Press = 0.88074499549939 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13843.279 -13843.279 -14016.127 -14016.127 334.3879 334.3879 47881.785 47881.785 -1141.3797 -1141.3797 25000 -13846.21 -13846.21 -14015.432 -14015.432 327.37177 327.37177 47939.543 47939.543 -2846.1099 -2846.1099 Loop time of 46.7901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.997 hours/ns, 21.372 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.559 | 46.559 | 46.559 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039985 | 0.039985 | 0.039985 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17109 | 0.17109 | 0.17109 | 0.0 | 0.37 Other | | 0.01982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311538.0 ave 311538 max 311538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311538 Ave neighs/atom = 77.884500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.182144699082, Press = 1.65747506876197 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13857.98 -13857.98 -14018.379 -14018.379 310.30286 310.30286 47822.407 47822.407 230.60511 230.60511 26000 -13856.574 -13856.574 -14017.963 -14017.963 312.21954 312.21954 47861.247 47861.247 -791.25846 -791.25846 Loop time of 44.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.485 hours/ns, 22.248 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.722 | 44.722 | 44.722 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039251 | 0.039251 | 0.039251 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16726 | 0.16726 | 0.16726 | 0.0 | 0.37 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311506.0 ave 311506 max 311506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311506 Ave neighs/atom = 77.876500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205744739574, Press = 0.980520263702497 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13856.574 -13856.574 -14017.963 -14017.963 312.21954 312.21954 47861.247 47861.247 -791.25846 -791.25846 27000 -13860.103 -13860.103 -14022.369 -14022.369 313.91507 313.91507 47847.624 47847.624 -491.47705 -491.47705 Loop time of 45.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.068 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.084 | 45.084 | 45.084 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039657 | 0.039657 | 0.039657 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.17084 | 0.17084 | 0.17084 | 0.0 | 0.38 Other | | 0.01952 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311532.0 ave 311532 max 311532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311532 Ave neighs/atom = 77.883000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.214305989451, Press = -1.36617547253911 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13860.103 -13860.103 -14022.369 -14022.369 313.91507 313.91507 47847.624 47847.624 -491.47705 -491.47705 28000 -13859.848 -13859.848 -14021.851 -14021.851 313.40684 313.40684 47808.388 47808.388 678.90406 678.90406 Loop time of 44.911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.475 hours/ns, 22.266 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.687 | 44.687 | 44.687 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039362 | 0.039362 | 0.039362 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.37 Other | | 0.01935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311530.0 ave 311530 max 311530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311530 Ave neighs/atom = 77.882500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.261651019799, Press = -1.28971953818202 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13859.848 -13859.848 -14021.851 -14021.851 313.40684 313.40684 47808.388 47808.388 678.90406 678.90406 29000 -13854.429 -13854.429 -14018.667 -14018.667 317.72954 317.72954 47789.482 47789.482 1066.4528 1066.4528 Loop time of 44.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.389 hours/ns, 22.421 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.372 | 44.372 | 44.372 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039332 | 0.039332 | 0.039332 | 0.0 | 0.09 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 0.0 | 0.38 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311556.0 ave 311556 max 311556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311556 Ave neighs/atom = 77.889000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334289183616, Press = 0.606349234888 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13854.429 -13854.429 -14018.667 -14018.667 317.72954 317.72954 47789.482 47789.482 1066.4528 1066.4528 30000 -13857.026 -13857.026 -14020.573 -14020.573 316.39368 316.39368 47880.708 47880.708 -1327.1635 -1327.1635 Loop time of 44.9837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.495 hours/ns, 22.230 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.758 | 44.758 | 44.758 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039897 | 0.039897 | 0.039897 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16617 | 0.16617 | 0.16617 | 0.0 | 0.37 Other | | 0.01936 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311452.0 ave 311452 max 311452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311452 Ave neighs/atom = 77.863000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.329148384514, Press = 0.637308187828755 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13857.026 -13857.026 -14020.573 -14020.573 316.39368 316.39368 47880.708 47880.708 -1327.1635 -1327.1635 31000 -13860.828 -13860.828 -14018.756 -14018.756 305.52194 305.52194 47847.968 47847.968 -719.27035 -719.27035 Loop time of 44.5814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.384 hours/ns, 22.431 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.359 | 44.359 | 44.359 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 0.09 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.16418 | 0.16418 | 0.16418 | 0.0 | 0.37 Other | | 0.01911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311524.0 ave 311524 max 311524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311524 Ave neighs/atom = 77.881000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354174965974, Press = -2.89650089989483 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13860.828 -13860.828 -14018.756 -14018.756 305.52194 305.52194 47847.968 47847.968 -719.27035 -719.27035 32000 -13860.071 -13860.071 -14021.155 -14021.155 311.62763 311.62763 47766.421 47766.421 1718.489 1718.489 Loop time of 44.3408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.317 hours/ns, 22.553 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.118 | 44.118 | 44.118 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039189 | 0.039189 | 0.039189 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.37 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311422.0 ave 311422 max 311422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311422 Ave neighs/atom = 77.855500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419049161334, Press = -0.331922330812025 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13860.071 -13860.071 -14021.155 -14021.155 311.62763 311.62763 47766.421 47766.421 1718.489 1718.489 33000 -13854.313 -13854.313 -14017.711 -14017.711 316.10388 316.10388 47837.751 47837.751 -449.55828 -449.55828 Loop time of 44.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.360 hours/ns, 22.473 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.275 | 44.275 | 44.275 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 0.09 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.16385 | 0.16385 | 0.16385 | 0.0 | 0.37 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311576.0 ave 311576 max 311576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311576 Ave neighs/atom = 77.894000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454335354542, Press = 0.589773243148043 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13854.313 -13854.313 -14017.711 -14017.711 316.10388 316.10388 47837.751 47837.751 -449.55828 -449.55828 34000 -13856.3 -13856.3 -14019.749 -14019.749 316.2021 316.2021 47845.588 47845.588 -472.79819 -472.79819 Loop time of 44.7593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.433 hours/ns, 22.342 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.536 | 44.536 | 44.536 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039082 | 0.039082 | 0.039082 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16521 | 0.16521 | 0.16521 | 0.0 | 0.37 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311480.0 ave 311480 max 311480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311480 Ave neighs/atom = 77.870000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443989607396, Press = -0.193744821425622 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13856.3 -13856.3 -14019.749 -14019.749 316.2021 316.2021 47845.588 47845.588 -472.79819 -472.79819 35000 -13862.538 -13862.538 -14024.286 -14024.286 312.91273 312.91273 47792.625 47792.625 848.82011 848.82011 Loop time of 44.7749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.437 hours/ns, 22.334 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.541 | 44.541 | 44.541 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039857 | 0.039857 | 0.039857 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1753 | 0.1753 | 0.1753 | 0.0 | 0.39 Other | | 0.01913 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311506.0 ave 311506 max 311506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311506 Ave neighs/atom = 77.876500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38350152765, Press = -1.17476574548683 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13862.538 -13862.538 -14024.286 -14024.286 312.91273 312.91273 47792.625 47792.625 848.82011 848.82011 36000 -13859.141 -13859.141 -14019.198 -14019.198 309.64068 309.64068 47796.007 47796.007 739.62654 739.62654 Loop time of 44.7851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.929 ns/day, 12.440 hours/ns, 22.329 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.562 | 44.562 | 44.562 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039428 | 0.039428 | 0.039428 | 0.0 | 0.09 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.16455 | 0.16455 | 0.16455 | 0.0 | 0.37 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311598.0 ave 311598 max 311598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311598 Ave neighs/atom = 77.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399239213773, Press = 0.327270123555586 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13859.141 -13859.141 -14019.198 -14019.198 309.64068 309.64068 47796.007 47796.007 739.62654 739.62654 37000 -13851.759 -13851.759 -14017.568 -14017.568 320.76905 320.76905 47860.975 47860.975 -842.55372 -842.55372 Loop time of 44.6365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.936 ns/day, 12.399 hours/ns, 22.403 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.407 | 44.407 | 44.407 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039172 | 0.039172 | 0.039172 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17072 | 0.17072 | 0.17072 | 0.0 | 0.38 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311570.0 ave 311570 max 311570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311570 Ave neighs/atom = 77.892500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435987632095, Press = 0.102422653484094 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13851.759 -13851.759 -14017.568 -14017.568 320.76905 320.76905 47860.975 47860.975 -842.55372 -842.55372 38000 -13859.704 -13859.704 -14019.341 -14019.341 308.82887 308.82887 47842.434 47842.434 -498.25735 -498.25735 Loop time of 45.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.539 hours/ns, 22.153 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.91 | 44.91 | 44.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03962 | 0.03962 | 0.03962 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.17179 | 0.17179 | 0.17179 | 0.0 | 0.38 Other | | 0.01942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311462.0 ave 311462 max 311462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311462 Ave neighs/atom = 77.865500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453216561352, Press = -1.28719404904639 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13859.704 -13859.704 -14019.341 -14019.341 308.82887 308.82887 47842.434 47842.434 -498.25735 -498.25735 39000 -13863.54 -13863.54 -14022.233 -14022.233 307.00177 307.00177 47747.902 47747.902 1698.2341 1698.2341 Loop time of 45.4735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.632 hours/ns, 21.991 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.249 | 45.249 | 45.249 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040269 | 0.040269 | 0.040269 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.36 Other | | 0.01923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311576.0 ave 311576 max 311576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311576 Ave neighs/atom = 77.894000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432754620119, Press = -0.662121059872582 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13863.54 -13863.54 -14022.233 -14022.233 307.00177 307.00177 47747.902 47747.902 1698.2341 1698.2341 40000 -13859.472 -13859.472 -14020.961 -14020.961 312.41115 312.41115 47791.219 47791.219 715.81138 715.81138 Loop time of 45.1371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.538 hours/ns, 22.155 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.911 | 44.911 | 44.911 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039081 | 0.039081 | 0.039081 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.37 Other | | 0.01945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311564.0 ave 311564 max 311564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311564 Ave neighs/atom = 77.891000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404206245952, Press = 2.07404218853427 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13859.472 -13859.472 -14020.961 -14020.961 312.41115 312.41115 47791.219 47791.219 715.81138 715.81138 41000 -13855.08 -13855.08 -14021.141 -14021.141 321.25577 321.25577 47887.518 47887.518 -1862.2814 -1862.2814 Loop time of 44.8943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.471 hours/ns, 22.275 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.67 | 44.67 | 44.67 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039331 | 0.039331 | 0.039331 | 0.0 | 0.09 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.37 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311536.0 ave 311536 max 311536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311536 Ave neighs/atom = 77.884000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354485455566, Press = 0.00344359603231529 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13855.08 -13855.08 -14021.141 -14021.141 321.25577 321.25577 47887.518 47887.518 -1862.2814 -1862.2814 42000 -13861.315 -13861.315 -14019.971 -14019.971 306.93073 306.93073 47798.756 47798.756 581.74143 581.74143 Loop time of 45.2793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.578 hours/ns, 22.085 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.046 | 45.046 | 45.046 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039695 | 0.039695 | 0.039695 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17433 | 0.17433 | 0.17433 | 0.0 | 0.39 Other | | 0.0195 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311454.0 ave 311454 max 311454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311454 Ave neighs/atom = 77.863500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357562002204, Press = -1.08630098193404 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13861.315 -13861.315 -14019.971 -14019.971 306.93073 306.93073 47798.756 47798.756 581.74143 581.74143 43000 -13854.21 -13854.21 -14017.915 -14017.915 316.69886 316.69886 47792.67 47792.67 789.40463 789.40463 Loop time of 44.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.065 | 44.065 | 44.065 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039179 | 0.039179 | 0.039179 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16426 | 0.16426 | 0.16426 | 0.0 | 0.37 Other | | 0.01933 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311506.0 ave 311506 max 311506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311506 Ave neighs/atom = 77.876500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382567875694, Press = 0.506930382063762 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13854.21 -13854.21 -14017.915 -14017.915 316.69886 316.69886 47792.67 47792.67 789.40463 789.40463 44000 -13855.855 -13855.855 -14018.182 -14018.182 314.03238 314.03238 47872.728 47872.728 -1219.8085 -1219.8085 Loop time of 50.8061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.113 hours/ns, 19.683 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.559 | 50.559 | 50.559 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039351 | 0.039351 | 0.039351 | 0.0 | 0.08 Output | 5.57e-05 | 5.57e-05 | 5.57e-05 | 0.0 | 0.00 Modify | 0.18815 | 0.18815 | 0.18815 | 0.0 | 0.37 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311538.0 ave 311538 max 311538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311538 Ave neighs/atom = 77.884500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372352629037, Press = 0.24992049360176 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13855.855 -13855.855 -14018.182 -14018.182 314.03238 314.03238 47872.728 47872.728 -1219.8085 -1219.8085 45000 -13856.554 -13856.554 -14019.553 -14019.553 315.33119 315.33119 47824.196 47824.196 -42.873596 -42.873596 Loop time of 56.2759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.632 hours/ns, 17.770 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.037 | 56.037 | 56.037 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04843 | 0.04843 | 0.04843 | 0.0 | 0.09 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.17105 | 0.17105 | 0.17105 | 0.0 | 0.30 Other | | 0.01945 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311458.0 ave 311458 max 311458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311458 Ave neighs/atom = 77.864500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.367633947322, Press = -0.955127165363854 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13856.554 -13856.554 -14019.553 -14019.553 315.33119 315.33119 47824.196 47824.196 -42.873596 -42.873596 46000 -13858.911 -13858.911 -14021.384 -14021.384 314.31434 314.31434 47789.582 47789.582 1066.1588 1066.1588 Loop time of 54.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.215 hours/ns, 18.257 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.535 | 54.535 | 54.535 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04151 | 0.04151 | 0.04151 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17542 | 0.17542 | 0.17542 | 0.0 | 0.32 Other | | 0.0205 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311422.0 ave 311422 max 311422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311422 Ave neighs/atom = 77.855500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385399375465, Press = -0.101400168875168 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13858.911 -13858.911 -14021.384 -14021.384 314.31434 314.31434 47789.582 47789.582 1066.1588 1066.1588 47000 -13860.3 -13860.3 -14021.376 -14021.376 311.61391 311.61391 47832.264 47832.264 -217.95378 -217.95378 Loop time of 55.0816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.300 hours/ns, 18.155 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.795 | 54.795 | 54.795 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070024 | 0.070024 | 0.070024 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19724 | 0.19724 | 0.19724 | 0.0 | 0.36 Other | | 0.01958 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311530.0 ave 311530 max 311530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311530 Ave neighs/atom = 77.882500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428079100477, Press = 0.341415467328057 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13860.3 -13860.3 -14021.376 -14021.376 311.61391 311.61391 47832.264 47832.264 -217.95378 -217.95378 48000 -13858.334 -13858.334 -14019.109 -14019.109 311.02968 311.02968 47868.644 47868.644 -1070.0198 -1070.0198 Loop time of 54.5268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.146 hours/ns, 18.340 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.289 | 54.289 | 54.289 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039491 | 0.039491 | 0.039491 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.17905 | 0.17905 | 0.17905 | 0.0 | 0.33 Other | | 0.01958 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311528.0 ave 311528 max 311528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311528 Ave neighs/atom = 77.882000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404089333371, Press = -0.221814966481917 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13858.334 -13858.334 -14019.109 -14019.109 311.02968 311.02968 47868.644 47868.644 -1070.0198 -1070.0198 49000 -13862.003 -13862.003 -14021.025 -14021.025 307.63986 307.63986 47811.098 47811.098 231.99315 231.99315 Loop time of 51.8719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.409 hours/ns, 19.278 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.625 | 51.625 | 51.625 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039695 | 0.039695 | 0.039695 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.18718 | 0.18718 | 0.18718 | 0.0 | 0.36 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311482.0 ave 311482 max 311482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311482 Ave neighs/atom = 77.870500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.345028758889, Press = -0.257387112164638 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13862.003 -13862.003 -14021.025 -14021.025 307.63986 307.63986 47811.098 47811.098 231.99315 231.99315 50000 -13860.191 -13860.191 -14021.898 -14021.898 312.83323 312.83323 47819.314 47819.314 -60.990547 -60.990547 Loop time of 54.644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.345 | 54.345 | 54.345 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040519 | 0.040519 | 0.040519 | 0.0 | 0.07 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.21775 | 0.21775 | 0.21775 | 0.0 | 0.40 Other | | 0.04042 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311518.0 ave 311518 max 311518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311518 Ave neighs/atom = 77.879500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369365882554, Press = -0.139749664120161 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13860.191 -13860.191 -14021.898 -14021.898 312.83323 312.83323 47819.314 47819.314 -60.990547 -60.990547 51000 -13862.964 -13862.964 -14023.662 -14023.662 310.8814 310.8814 47813.943 47813.943 476.71046 476.71046 Loop time of 53.638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.899 hours/ns, 18.644 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.391 | 53.391 | 53.391 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16798 | 0.16798 | 0.16798 | 0.0 | 0.31 Other | | 0.03936 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311486.0 ave 311486 max 311486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311486 Ave neighs/atom = 77.871500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384764530564, Press = -0.230923392797839 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13862.964 -13862.964 -14023.662 -14023.662 310.8814 310.8814 47813.943 47813.943 476.71046 476.71046 52000 -13856.528 -13856.528 -14019.803 -14019.803 315.8655 315.8655 47842.643 47842.643 -613.33893 -613.33893 Loop time of 50.2864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.968 hours/ns, 19.886 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.04 | 50.04 | 50.04 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039477 | 0.039477 | 0.039477 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18735 | 0.18735 | 0.18735 | 0.0 | 0.37 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311632.0 ave 311632 max 311632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311632 Ave neighs/atom = 77.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.347918688965, Press = 0.282440607381073 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13856.528 -13856.528 -14019.803 -14019.803 315.8655 315.8655 47842.643 47842.643 -613.33893 -613.33893 53000 -13857.286 -13857.286 -14018.719 -14018.719 312.30392 312.30392 47874.399 47874.399 -1418.938 -1418.938 Loop time of 49.8937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.859 hours/ns, 20.043 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.639 | 49.639 | 49.639 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039672 | 0.039672 | 0.039672 | 0.0 | 0.08 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.17572 | 0.17572 | 0.17572 | 0.0 | 0.35 Other | | 0.03946 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311498.0 ave 311498 max 311498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311498 Ave neighs/atom = 77.874500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.30281413414, Press = -0.632194837345518 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13857.286 -13857.286 -14018.719 -14018.719 312.30392 312.30392 47874.399 47874.399 -1418.938 -1418.938 54000 -13862.315 -13862.315 -14022.358 -14022.358 309.61388 309.61388 47828.171 47828.171 -84.271524 -84.271524 Loop time of 48.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.530 hours/ns, 20.531 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.459 | 48.459 | 48.459 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039568 | 0.039568 | 0.039568 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.17496 | 0.17496 | 0.17496 | 0.0 | 0.36 Other | | 0.0329 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311498.0 ave 311498 max 311498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311498 Ave neighs/atom = 77.874500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268701348735, Press = -1.14643455794453 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13862.315 -13862.315 -14022.358 -14022.358 309.61388 309.61388 47828.171 47828.171 -84.271524 -84.271524 55000 -13856.118 -13856.118 -14018.062 -14018.062 313.29264 313.29264 47774.688 47774.688 1478.4094 1478.4094 Loop time of 50.1633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.934 hours/ns, 19.935 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.88 | 49.88 | 49.88 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039229 | 0.039229 | 0.039229 | 0.0 | 0.08 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.22414 | 0.22414 | 0.22414 | 0.0 | 0.45 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311540.0 ave 311540 max 311540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311540 Ave neighs/atom = 77.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.272556142888, Press = 0.311147703498663 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13856.118 -13856.118 -14018.062 -14018.062 313.29264 313.29264 47774.688 47774.688 1478.4094 1478.4094 56000 -13854.218 -13854.218 -14017.786 -14017.786 316.43376 316.43376 47915.723 47915.723 -2603.5301 -2603.5301 Loop time of 50.1647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.935 hours/ns, 19.934 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.938 | 49.938 | 49.938 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039548 | 0.039548 | 0.039548 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.33 Other | | 0.01985 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311484.0 ave 311484 max 311484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311484 Ave neighs/atom = 77.871000 Neighbor list builds = 0 Dangerous builds = 0 47824.9790706496 LAMMPS calculation completed