LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 0 0) to (40.47 40.47 40.47) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000472069 secs Initial system volume: 66282.5901451204 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13297.144 -13297.144 -13428 -13428 253.15 253.15 66282.59 66282.59 2108.7003 2108.7003 1000 -13155.868 -13155.868 -13284.386 -13284.386 248.62644 248.62644 67380.13 67380.13 976.68505 976.68505 Loop time of 127.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.500 hours/ns, 7.825 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.3 | 127.3 | 127.3 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097682 | 0.097682 | 0.097682 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36741 | 0.36741 | 0.36741 | 0.0 | 0.29 Other | | 0.03954 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172000 ave 172000 max 172000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13155.868 -13155.868 -13284.386 -13284.386 248.62644 248.62644 67380.13 67380.13 976.68505 976.68505 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 Loop time of 118.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.943 hours/ns, 8.432 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.13 | 118.13 | 118.13 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057678 | 0.057678 | 0.057678 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36429 | 0.36429 | 0.36429 | 0.0 | 0.31 Other | | 0.03978 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166196 ave 166196 max 166196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332392 ave 332392 max 332392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332392 Ave neighs/atom = 83.098 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) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 Loop time of 120.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.399 hours/ns, 8.317 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.7 | 119.7 | 119.7 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037908 | 0.037908 | 0.037908 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42636 | 0.42636 | 0.42636 | 0.0 | 0.35 Other | | 0.07033 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166246 ave 166246 max 166246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332492 ave 332492 max 332492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332492 Ave neighs/atom = 83.123 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) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 Loop time of 118.047 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.791 hours/ns, 8.471 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.47 | 117.47 | 117.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097856 | 0.097856 | 0.097856 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45988 | 0.45988 | 0.45988 | 0.0 | 0.39 Other | | 0.01969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166217 ave 166217 max 166217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332434 ave 332434 max 332434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332434 Ave neighs/atom = 83.1085 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) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 Loop time of 114.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.824 hours/ns, 8.729 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.13 | 114.13 | 114.13 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037688 | 0.037688 | 0.037688 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35617 | 0.35617 | 0.35617 | 0.0 | 0.31 Other | | 0.03967 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166277 ave 166277 max 166277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332554 ave 332554 max 332554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332554 Ave neighs/atom = 83.1385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.048110193122, Press = 230.907402139873 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 Loop time of 105.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.358 hours/ns, 9.462 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 | 105.19 | 105.19 | 105.19 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33861 | 0.33861 | 0.33861 | 0.0 | 0.32 Other | | 0.03936 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166357 ave 166357 max 166357 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332714 ave 332714 max 332714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332714 Ave neighs/atom = 83.1785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.674643229484, Press = 17.789022616548 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 Loop time of 137.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.323 hours/ns, 7.248 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.49 | 137.49 | 137.49 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072673 | 0.072673 | 0.072673 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32083 | 0.32083 | 0.32083 | 0.0 | 0.23 Other | | 0.08003 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166271 ave 166271 max 166271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332542 ave 332542 max 332542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332542 Ave neighs/atom = 83.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971122954727, Press = 0.432603108603212 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 Loop time of 140.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.960 hours/ns, 7.130 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.72 | 139.72 | 139.72 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098446 | 0.098446 | 0.098446 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40131 | 0.40131 | 0.40131 | 0.0 | 0.29 Other | | 0.03977 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166171 ave 166171 max 166171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332342 ave 332342 max 332342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332342 Ave neighs/atom = 83.0855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778480096782, Press = -11.6339225591318 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 Loop time of 141.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.202 hours/ns, 7.086 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.37 | 140.37 | 140.37 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078253 | 0.078253 | 0.078253 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.6212 | 0.6212 | 0.6212 | 0.0 | 0.44 Other | | 0.06006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166241 ave 166241 max 166241 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332482 ave 332482 max 332482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332482 Ave neighs/atom = 83.1205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388983729068, Press = 0.15900377457246 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 Loop time of 142.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.523 hours/ns, 7.028 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.81 | 141.81 | 141.81 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098311 | 0.098311 | 0.098311 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31053 | 0.31053 | 0.31053 | 0.0 | 0.22 Other | | 0.0599 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166389 ave 166389 max 166389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332778 ave 332778 max 332778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332778 Ave neighs/atom = 83.1945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420743365209, Press = 3.11145559748656 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 Loop time of 143.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.726 hours/ns, 6.992 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.29 | 142.29 | 142.29 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.57075 | 0.57075 | 0.57075 | 0.0 | 0.40 Other | | 0.04006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166369 ave 166369 max 166369 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332738 ave 332738 max 332738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332738 Ave neighs/atom = 83.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372399254087, Press = 4.15919004634959 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.89145 109.89145 Loop time of 149.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.564 hours/ns, 6.683 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.8 | 148.8 | 148.8 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.6421 | 0.6421 | 0.6421 | 0.0 | 0.43 Other | | 0.06109 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166251 ave 166251 max 166251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332502 ave 332502 max 332502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332502 Ave neighs/atom = 83.1255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272583792851, Press = 2.54395894419731 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.89145 109.89145 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871457 -68.871457 Loop time of 152.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.269 hours/ns, 6.572 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.57 | 151.57 | 151.57 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42276 | 0.42276 | 0.42276 | 0.0 | 0.28 Other | | 0.05995 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166388 ave 166388 max 166388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332776 ave 332776 max 332776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332776 Ave neighs/atom = 83.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.20893881279, Press = 1.92984384308235 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871457 -68.871457 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87405 -183.87405 Loop time of 144.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.237 hours/ns, 6.904 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.2 | 144.2 | 144.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059249 | 0.059249 | 0.059249 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57332 | 0.57332 | 0.57332 | 0.0 | 0.40 Other | | 0.01987 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166219 ave 166219 max 166219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332438 ave 332438 max 332438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332438 Ave neighs/atom = 83.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963481070637, Press = 1.88314497821064 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87405 -183.87405 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72493 -585.72493 Loop time of 146.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.589 ns/day, 40.767 hours/ns, 6.814 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.32 | 146.32 | 146.32 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058545 | 0.058545 | 0.058545 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.363 | 0.363 | 0.363 | 0.0 | 0.25 Other | | 0.02003 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166307 ave 166307 max 166307 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332614 ave 332614 max 332614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332614 Ave neighs/atom = 83.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898097395442, Press = 0.214953748739063 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72493 -585.72493 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19876 538.19876 Loop time of 146.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.589 ns/day, 40.725 hours/ns, 6.821 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.98 | 145.98 | 145.98 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078581 | 0.078581 | 0.078581 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49427 | 0.49427 | 0.49427 | 0.0 | 0.34 Other | | 0.05986 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166132 ave 166132 max 166132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332264 ave 332264 max 332264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332264 Ave neighs/atom = 83.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065587087479, Press = 0.453859309789335 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19876 538.19876 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74804 253.74804 67335.057 67335.057 835.5538 835.5538 Loop time of 141.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.299 hours/ns, 7.068 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.83 | 140.83 | 140.83 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4718 | 0.4718 | 0.4718 | 0.0 | 0.33 Other | | 0.08459 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166296 ave 166296 max 166296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332592 ave 332592 max 332592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332592 Ave neighs/atom = 83.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120205785917, Press = 2.33399672996714 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74804 253.74804 67335.057 67335.057 835.5538 835.5538 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.6519 252.6519 67392.771 67392.771 103.56738 103.56738 Loop time of 144.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.099 hours/ns, 6.927 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.79 | 143.79 | 143.79 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36172 | 0.36172 | 0.36172 | 0.0 | 0.25 Other | | 0.0399 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166390 ave 166390 max 166390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332780 ave 332780 max 332780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332780 Ave neighs/atom = 83.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145497854169, Press = 3.10624585210046 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.6519 252.6519 67392.771 67392.771 103.56738 103.56738 19000 -13165.44 -13165.44 -13292.995 -13292.995 246.76351 246.76351 67461.628 67461.628 -665.34182 -665.34182 Loop time of 137.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.113 hours/ns, 7.288 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.68 | 136.68 | 136.68 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058257 | 0.058257 | 0.058257 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40511 | 0.40511 | 0.40511 | 0.0 | 0.30 Other | | 0.06009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166337 ave 166337 max 166337 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332674 ave 332674 max 332674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332674 Ave neighs/atom = 83.1685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070183854211, Press = 2.29827600275543 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13165.44 -13165.44 -13292.995 -13292.995 246.76351 246.76351 67461.628 67461.628 -665.34182 -665.34182 20000 -13162.721 -13162.721 -13293.552 -13293.552 253.10325 253.10325 67484.342 67484.342 -870.00736 -870.00736 Loop time of 141.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.333 hours/ns, 7.062 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.99 | 140.99 | 140.99 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09848 | 0.09848 | 0.09848 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.27 Other | | 0.13 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166218 ave 166218 max 166218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332436 ave 332436 max 332436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332436 Ave neighs/atom = 83.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030644270818, Press = 0.319333306011766 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13162.721 -13162.721 -13293.552 -13293.552 253.10325 253.10325 67484.342 67484.342 -870.00736 -870.00736 21000 -13164.707 -13164.707 -13296.891 -13296.891 255.71965 255.71965 67395.516 67395.516 -166.14051 -166.14051 Loop time of 141.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.367 hours/ns, 7.056 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.06 | 141.06 | 141.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09854 | 0.09854 | 0.09854 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.50179 | 0.50179 | 0.50179 | 0.0 | 0.35 Other | | 0.05983 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166211 ave 166211 max 166211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332422 ave 332422 max 332422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332422 Ave neighs/atom = 83.1055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967890718437, Press = -0.326797754314617 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13164.707 -13164.707 -13296.891 -13296.891 255.71965 255.71965 67395.516 67395.516 -166.14051 -166.14051 22000 -13158.573 -13158.573 -13292.779 -13292.779 259.6314 259.6314 67365.158 67365.158 545.50948 545.50948 Loop time of 131.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.628 hours/ns, 7.584 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.35 | 131.35 | 131.35 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058439 | 0.058439 | 0.058439 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38227 | 0.38227 | 0.38227 | 0.0 | 0.29 Other | | 0.07026 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166310 ave 166310 max 166310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332620 ave 332620 max 332620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332620 Ave neighs/atom = 83.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043024268183, Press = 0.619845598227474 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13158.573 -13158.573 -13292.779 -13292.779 259.6314 259.6314 67365.158 67365.158 545.50948 545.50948 23000 -13161.923 -13161.923 -13294.107 -13294.107 255.71926 255.71926 67411.967 67411.967 -115.84993 -115.84993 Loop time of 132.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.800 hours/ns, 7.548 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.98 | 131.98 | 131.98 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 0.11 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29454 | 0.29454 | 0.29454 | 0.0 | 0.22 Other | | 0.06006 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166350 ave 166350 max 166350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332700 ave 332700 max 332700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332700 Ave neighs/atom = 83.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.064616324722, Press = 2.04765545252103 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13161.923 -13161.923 -13294.107 -13294.107 255.71926 255.71926 67411.967 67411.967 -115.84993 -115.84993 24000 -13164.928 -13164.928 -13295.167 -13295.167 251.9562 251.9562 67433.986 67433.986 -474.09409 -474.09409 Loop time of 131.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.601 hours/ns, 7.589 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.24 | 131.24 | 131.24 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34209 | 0.34209 | 0.34209 | 0.0 | 0.26 Other | | 0.0604 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166244 ave 166244 max 166244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332488 ave 332488 max 332488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332488 Ave neighs/atom = 83.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986921571512, Press = 0.838901426752829 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13164.928 -13164.928 -13295.167 -13295.167 251.9562 251.9562 67433.986 67433.986 -474.09409 -474.09409 25000 -13161.967 -13161.967 -13292.721 -13292.721 252.95245 252.95245 67497.187 67497.187 -970.75848 -970.75848 Loop time of 128.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.821 hours/ns, 7.755 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.22 | 128.22 | 128.22 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098644 | 0.098644 | 0.098644 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55131 | 0.55131 | 0.55131 | 0.0 | 0.43 Other | | 0.08043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166255 ave 166255 max 166255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332510 ave 332510 max 332510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332510 Ave neighs/atom = 83.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954876708923, Press = -0.325528467529304 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13161.967 -13161.967 -13292.721 -13292.721 252.95245 252.95245 67497.187 67497.187 -970.75848 -970.75848 26000 -13169.13 -13169.13 -13296.419 -13296.419 246.24962 246.24962 67376.225 67376.225 35.752366 35.752366 Loop time of 131.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.442 hours/ns, 7.623 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.53 | 130.53 | 130.53 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13878 | 0.13878 | 0.13878 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40231 | 0.40231 | 0.40231 | 0.0 | 0.31 Other | | 0.1202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166127 ave 166127 max 166127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332254 ave 332254 max 332254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332254 Ave neighs/atom = 83.0635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899605890899, Press = -1.18782686221822 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13169.13 -13169.13 -13296.419 -13296.419 246.24962 246.24962 67376.225 67376.225 35.752366 35.752366 27000 -13160.325 -13160.325 -13292.574 -13292.574 255.84437 255.84437 67351.963 67351.963 691.92672 691.92672 Loop time of 132.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.774 hours/ns, 7.554 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.74 | 131.74 | 131.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078084 | 0.078084 | 0.078084 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51086 | 0.51086 | 0.51086 | 0.0 | 0.39 Other | | 0.06199 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166331 ave 166331 max 166331 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332662 ave 332662 max 332662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332662 Ave neighs/atom = 83.1655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896275491973, Press = -0.0364414602089624 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13160.325 -13160.325 -13292.574 -13292.574 255.84437 255.84437 67351.963 67351.963 691.92672 691.92672 28000 -13163.803 -13163.803 -13295.75 -13295.75 255.26114 255.26114 67371.3 67371.3 236.04303 236.04303 Loop time of 127.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.406 hours/ns, 7.845 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.9 | 126.9 | 126.9 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11881 | 0.11881 | 0.11881 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38094 | 0.38094 | 0.38094 | 0.0 | 0.30 Other | | 0.06005 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166408 ave 166408 max 166408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332816 ave 332816 max 332816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332816 Ave neighs/atom = 83.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961770764255, Press = 0.954720640361712 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13163.803 -13163.803 -13295.75 -13295.75 255.26114 255.26114 67371.3 67371.3 236.04303 236.04303 29000 -13161.449 -13161.449 -13294.694 -13294.694 257.77009 257.77009 67430.722 67430.722 -360.17694 -360.17694 Loop time of 119.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.207 hours/ns, 8.365 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.08 | 119.08 | 119.08 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088359 | 0.088359 | 0.088359 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36068 | 0.36068 | 0.36068 | 0.0 | 0.30 Other | | 0.01983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166359 ave 166359 max 166359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332718 ave 332718 max 332718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332718 Ave neighs/atom = 83.1795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954290009283, Press = 0.80480186862054 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13161.449 -13161.449 -13294.694 -13294.694 257.77009 257.77009 67430.722 67430.722 -360.17694 -360.17694 30000 -13164.159 -13164.159 -13293.658 -13293.658 250.52458 250.52458 67421.555 67421.555 -225.13298 -225.13298 Loop time of 107.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.910 hours/ns, 9.287 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.2 | 107.2 | 107.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32106 | 0.32106 | 0.32106 | 0.0 | 0.30 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166225 ave 166225 max 166225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332450 ave 332450 max 332450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332450 Ave neighs/atom = 83.1125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962025618713, Press = 0.367420768811306 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13164.159 -13164.159 -13293.658 -13293.658 250.52458 250.52458 67421.555 67421.555 -225.13298 -225.13298 31000 -13166.555 -13166.555 -13296.046 -13296.046 250.50914 250.50914 67421.594 67421.594 -418.74605 -418.74605 Loop time of 114.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.901 hours/ns, 8.707 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.34 | 114.34 | 114.34 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078594 | 0.078594 | 0.078594 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36453 | 0.36453 | 0.36453 | 0.0 | 0.32 Other | | 0.05976 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166276 ave 166276 max 166276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332552 ave 332552 max 332552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332552 Ave neighs/atom = 83.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961579333134, Press = -0.324012032667906 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13166.555 -13166.555 -13296.046 -13296.046 250.50914 250.50914 67421.594 67421.594 -418.74605 -418.74605 32000 -13162.412 -13162.412 -13296.32 -13296.32 259.05514 259.05514 67366.415 67366.415 252.78155 252.78155 Loop time of 112.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.257 hours/ns, 8.887 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.02 | 112.02 | 112.02 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098759 | 0.098759 | 0.098759 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36253 | 0.36253 | 0.36253 | 0.0 | 0.32 Other | | 0.03994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166299 ave 166299 max 166299 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332598 ave 332598 max 332598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332598 Ave neighs/atom = 83.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906525820651, Press = -0.883057110822888 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13162.412 -13162.412 -13296.32 -13296.32 259.05514 259.05514 67366.415 67366.415 252.78155 252.78155 33000 -13161.43 -13161.43 -13291.246 -13291.246 251.1379 251.1379 67313.473 67313.473 1176.6455 1176.6455 Loop time of 107.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.877 hours/ns, 9.297 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.07 | 107.07 | 107.07 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098866 | 0.098866 | 0.098866 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37093 | 0.37093 | 0.37093 | 0.0 | 0.34 Other | | 0.01984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166397 ave 166397 max 166397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332794 ave 332794 max 332794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332794 Ave neighs/atom = 83.1985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872518154477, Press = 0.148688644674326 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13161.43 -13161.43 -13291.246 -13291.246 251.1379 251.1379 67313.473 67313.473 1176.6455 1176.6455 34000 -13165.493 -13165.493 -13296.491 -13296.491 253.42358 253.42358 67337.316 67337.316 531.92609 531.92609 Loop time of 108.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.047 hours/ns, 9.245 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.65 | 107.65 | 107.65 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038702 | 0.038702 | 0.038702 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42175 | 0.42175 | 0.42175 | 0.0 | 0.39 Other | | 0.05995 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166405 ave 166405 max 166405 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332810 ave 332810 max 332810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332810 Ave neighs/atom = 83.2025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832838691658, Press = 0.923570506537677 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13165.493 -13165.493 -13296.491 -13296.491 253.42358 253.42358 67337.316 67337.316 531.92609 531.92609 35000 -13163.65 -13163.65 -13293.945 -13293.945 252.06387 252.06387 67432.067 67432.067 -365.94415 -365.94415 Loop time of 105.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.204 hours/ns, 9.512 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 | 104.64 | 104.64 | 104.64 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078582 | 0.078582 | 0.078582 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37127 | 0.37127 | 0.37127 | 0.0 | 0.35 Other | | 0.03985 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166368 ave 166368 max 166368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332736 ave 332736 max 332736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332736 Ave neighs/atom = 83.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.830373853787, Press = 0.743402501169046 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13163.65 -13163.65 -13293.945 -13293.945 252.06387 252.06387 67432.067 67432.067 -365.94415 -365.94415 36000 -13159.602 -13159.602 -13291.462 -13291.462 255.09239 255.09239 67416.839 67416.839 16.208309 16.208309 Loop time of 104.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.962 hours/ns, 9.591 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 | 103.76 | 103.76 | 103.76 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34007 | 0.34007 | 0.34007 | 0.0 | 0.33 Other | | 0.03988 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166244 ave 166244 max 166244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332488 ave 332488 max 332488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332488 Ave neighs/atom = 83.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.845929668319, Press = 0.554639760961767 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13159.602 -13159.602 -13291.462 -13291.462 255.09239 255.09239 67416.839 67416.839 16.208309 16.208309 37000 -13163.596 -13163.596 -13295.538 -13295.538 255.25216 255.25216 67386.978 67386.978 38.199315 38.199315 Loop time of 104.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.961 hours/ns, 9.591 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 | 103.81 | 103.81 | 103.81 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098572 | 0.098572 | 0.098572 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33027 | 0.33027 | 0.33027 | 0.0 | 0.32 Other | | 0.01964 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166241 ave 166241 max 166241 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332482 ave 332482 max 332482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332482 Ave neighs/atom = 83.1205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869678477687, Press = 0.29307362159779 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13163.596 -13163.596 -13295.538 -13295.538 255.25216 255.25216 67386.978 67386.978 38.199315 38.199315 38000 -13162.941 -13162.941 -13293.951 -13293.951 253.44723 253.44723 67413.385 67413.385 -152.79152 -152.79152 Loop time of 104.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.954 hours/ns, 9.594 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 | 103.82 | 103.82 | 103.82 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076713 | 0.076713 | 0.076713 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30045 | 0.30045 | 0.30045 | 0.0 | 0.29 Other | | 0.0398 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166354 ave 166354 max 166354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332708 ave 332708 max 332708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332708 Ave neighs/atom = 83.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.835540529498, Press = 0.698001198578621 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13162.941 -13162.941 -13293.951 -13293.951 253.44723 253.44723 67413.385 67413.385 -152.79152 -152.79152 39000 -13159.669 -13159.669 -13290.973 -13290.973 254.01539 254.01539 67460.492 67460.492 -398.41948 -398.41948 Loop time of 118.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.042 hours/ns, 8.407 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.47 | 118.47 | 118.47 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13844 | 0.13844 | 0.13844 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31993 | 0.31993 | 0.31993 | 0.0 | 0.27 Other | | 0.01969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166276 ave 166276 max 166276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332552 ave 332552 max 332552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332552 Ave neighs/atom = 83.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860707647435, Press = 0.543143262576881 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13159.669 -13159.669 -13290.973 -13290.973 254.01539 254.01539 67460.492 67460.492 -398.41948 -398.41948 40000 -13164.356 -13164.356 -13295.225 -13295.225 253.17514 253.17514 67473.714 67473.714 -900.91856 -900.91856 Loop time of 128.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.697 hours/ns, 7.782 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.04 | 128.04 | 128.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077939 | 0.077939 | 0.077939 | 0.0 | 0.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36919 | 0.36919 | 0.36919 | 0.0 | 0.29 Other | | 0.01943 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166163 ave 166163 max 166163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332326 ave 332326 max 332326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332326 Ave neighs/atom = 83.0815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915619021401, Press = -0.448292292156256 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13164.356 -13164.356 -13295.225 -13295.225 253.17514 253.17514 67473.714 67473.714 -900.91856 -900.91856 41000 -13160.04 -13160.04 -13293.022 -13293.022 257.26275 257.26275 67404.526 67404.526 76.970213 76.970213 Loop time of 144.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 40.003 hours/ns, 6.944 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.35 | 143.35 | 143.35 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07885 | 0.07885 | 0.07885 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52223 | 0.52223 | 0.52223 | 0.0 | 0.36 Other | | 0.05951 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166178 ave 166178 max 166178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332356 ave 332356 max 332356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332356 Ave neighs/atom = 83.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948306030813, Press = -0.395710664458757 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13160.04 -13160.04 -13293.022 -13293.022 257.26275 257.26275 67404.526 67404.526 76.970213 76.970213 42000 -13164.239 -13164.239 -13292.486 -13292.486 248.10423 248.10423 67330.436 67330.436 845.60874 845.60874 Loop time of 143.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.751 hours/ns, 6.988 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.56 | 142.56 | 142.56 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38995 | 0.38995 | 0.38995 | 0.0 | 0.27 Other | | 0.01935 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166249 ave 166249 max 166249 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332498 ave 332498 max 332498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332498 Ave neighs/atom = 83.1245 Neighbor list builds = 0 Dangerous builds = 0 67397.7905241651 LAMMPS calculation completed ng up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13097.521 -13097.521 -13256.923 -13256.923 308.37423 308.37423 67739.14 67739.14 -328.08169 -328.08169 43000 -13100.317 -13100.317 -13260.194 -13260.194 309.29301 309.29301 67673.294 67673.294 176.2445 176.2445 Loop time of 131.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.597 hours/ns, 7.590 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.24 | 131.24 | 131.24 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09842 | 0.09842 | 0.09842 | 0.0 | 0.07 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.38441 | 0.38441 | 0.38441 | 0.0 | 0.29 Other | | 0.02954 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165539 ave 165539 max 165539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331078 ave 331078 max 331078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331078 Ave neighs/atom = 82.7695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.624875145315, Press = 1.70692094563128 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13100.317 -13100.317 -13260.194 -13260.194 309.29301 309.29301 67673.294 67673.294 176.2445 176.2445 44000 -13100.69 -13100.69 -13262.994 -13262.994 313.98956 313.98956 67585.522 67585.522 940.38593 940.38593 Loop time of 132.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.921 hours/ns, 7.524 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.43 | 132.43 | 132.43 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29913 | 0.29913 | 0.29913 | 0.0 | 0.23 Other | | 0.03716 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165621 ave 165621 max 165621 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331242 ave 331242 max 331242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331242 Ave neighs/atom = 82.8105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.655201673583, Press = -0.92193783374776 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13100.69 -13100.69 -13262.994 -13262.994 313.98956 313.98956 67585.522 67585.522 940.38593 940.38593 45000 -13096.608 -13096.608 -13262.489 -13262.489 320.9083 320.9083 67800.031 67800.031 -1277.0855 -1277.0855 Loop time of 127.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.475 hours/ns, 7.830 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.12 | 127.12 | 127.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098302 | 0.098302 | 0.098302 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4498 | 0.4498 | 0.4498 | 0.0 | 0.35 Other | | 0.03963 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165777 ave 165777 max 165777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331554 ave 331554 max 331554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331554 Ave neighs/atom = 82.8885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.666726750225, Press = 0.0523883622264951 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13096.608 -13096.608 -13262.489 -13262.489 320.9083 320.9083 67800.031 67800.031 -1277.0855 -1277.0855 46000 -13102.29 -13102.29 -13261.928 -13261.928 308.83065 308.83065 67628.41 67628.41 539.76006 539.76006 Loop time of 119.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.143 hours/ns, 8.381 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.78 | 118.78 | 118.78 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37815 | 0.37815 | 0.37815 | 0.0 | 0.32 Other | | 0.03922 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165465 ave 165465 max 165465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330930 ave 330930 max 330930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330930 Ave neighs/atom = 82.7325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67776209567, Press = 0.582265283546293 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13102.29 -13102.29 -13261.928 -13261.928 308.83065 308.83065 67628.41 67628.41 539.76006 539.76006 47000 -13099.468 -13099.468 -13260.357 -13260.357 311.25103 311.25103 67679.235 67679.235 122.01404 122.01404 Loop time of 114.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.774 hours/ns, 8.742 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.85 | 113.85 | 113.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3992 | 0.3992 | 0.3992 | 0.0 | 0.35 Other | | 0.01939 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165702 ave 165702 max 165702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331404 ave 331404 max 331404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331404 Ave neighs/atom = 82.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.679194013928, Press = -0.471027792405293 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13099.468 -13099.468 -13260.357 -13260.357 311.25103 311.25103 67679.235 67679.235 122.01404 122.01404 48000 -13099.063 -13099.063 -13259.521 -13259.521 310.4165 310.4165 67785.282 67785.282 -997.84133 -997.84133 Loop time of 115.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.067 hours/ns, 8.662 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.94 | 114.94 | 114.94 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077658 | 0.077658 | 0.077658 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36884 | 0.36884 | 0.36884 | 0.0 | 0.32 Other | | 0.05935 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165635 ave 165635 max 165635 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331270 ave 331270 max 331270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331270 Ave neighs/atom = 82.8175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.661764520972, Press = 0.142732034011152 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13099.063 -13099.063 -13259.521 -13259.521 310.4165 310.4165 67785.282 67785.282 -997.84133 -997.84133 49000 -13098.486 -13098.486 -13261.317 -13261.317 315.0087 315.0087 67539.124 67539.124 1624.8723 1624.8723 Loop time of 112.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.311 hours/ns, 8.872 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.12 | 112.12 | 112.12 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077723 | 0.077723 | 0.077723 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47566 | 0.47566 | 0.47566 | 0.0 | 0.42 Other | | 0.03949 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165495 ave 165495 max 165495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330990 ave 330990 max 330990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330990 Ave neighs/atom = 82.7475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.660209856336, Press = 0.92945947089781 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13098.486 -13098.486 -13261.317 -13261.317 315.0087 315.0087 67539.124 67539.124 1624.8723 1624.8723 50000 -13102.557 -13102.557 -13264.035 -13264.035 312.38979 312.38979 67711.839 67711.839 -521.00231 -521.00231 Loop time of 112.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.245 hours/ns, 8.890 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.98 | 111.98 | 111.98 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087867 | 0.087867 | 0.087867 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37995 | 0.37995 | 0.37995 | 0.0 | 0.34 Other | | 0.0393 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165830 ave 165830 max 165830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331660 ave 331660 max 331660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331660 Ave neighs/atom = 82.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.63572246568, Press = -0.618442939849251 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13102.557 -13102.557 -13264.035 -13264.035 312.38979 312.38979 67711.839 67711.839 -521.00231 -521.00231 51000 -13095.969 -13095.969 -13260.595 -13260.595 318.4811 318.4811 67718.965 67718.965 -244.16161 -244.16161 Loop time of 106.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.533 hours/ns, 9.406 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.9 | 105.9 | 105.9 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057543 | 0.057543 | 0.057543 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34096 | 0.34096 | 0.34096 | 0.0 | 0.32 Other | | 0.01926 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165516 ave 165516 max 165516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331032 ave 331032 max 331032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331032 Ave neighs/atom = 82.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.675419959518, Press = 0.66686776136252 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13095.969 -13095.969 -13260.595 -13260.595 318.4811 318.4811 67718.965 67718.965 -244.16161 -244.16161 52000 -13098.214 -13098.214 -13261.161 -13261.161 315.23237 315.23237 67599.109 67599.109 1005.8517 1005.8517 Loop time of 89.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.804 hours/ns, 11.199 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.847 | 88.847 | 88.847 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29803 | 0.29803 | 0.29803 | 0.0 | 0.33 Other | | 0.01916 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165530 ave 165530 max 165530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331060 ave 331060 max 331060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331060 Ave neighs/atom = 82.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.697341173305, Press = -0.202115727949502 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13098.214 -13098.214 -13261.161 -13261.161 315.23237 315.23237 67599.109 67599.109 1005.8517 1005.8517 53000 -13104.729 -13104.729 -13262.968 -13262.968 306.12457 306.12457 67707.509 67707.509 -458.59712 -458.59712 Loop time of 101.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.209 hours/ns, 9.847 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.06 | 101.06 | 101.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078086 | 0.078086 | 0.078086 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35827 | 0.35827 | 0.35827 | 0.0 | 0.35 Other | | 0.05948 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165776 ave 165776 max 165776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331552 ave 331552 max 331552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331552 Ave neighs/atom = 82.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718323495972, Press = -0.151441058749463 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13104.729 -13104.729 -13262.968 -13262.968 306.12457 306.12457 67707.509 67707.509 -458.59712 -458.59712 54000 -13096.937 -13096.937 -13259.514 -13259.514 314.5148 314.5148 67701.457 67701.457 19.931963 19.931963 Loop time of 96.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.756 hours/ns, 10.382 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.912 | 95.912 | 95.912 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058038 | 0.058038 | 0.058038 | 0.0 | 0.06 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29139 | 0.29139 | 0.29139 | 0.0 | 0.30 Other | | 0.05937 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165619 ave 165619 max 165619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331238 ave 331238 max 331238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331238 Ave neighs/atom = 82.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.704904766824, Press = 0.360987875180995 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13096.937 -13096.937 -13259.514 -13259.514 314.5148 314.5148 67701.457 67701.457 19.931963 19.931963 55000 -13100.308 -13100.308 -13262.064 -13262.064 312.92833 312.92833 67650.213 67650.213 317.26468 317.26468 Loop time of 96.1586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.711 hours/ns, 10.399 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.841 | 95.841 | 95.841 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078595 | 0.078595 | 0.078595 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19994 | 0.19994 | 0.19994 | 0.0 | 0.21 Other | | 0.03952 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165586 ave 165586 max 165586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331172 ave 331172 max 331172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331172 Ave neighs/atom = 82.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726855513283, Press = 0.0606633735519044 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13100.308 -13100.308 -13262.064 -13262.064 312.92833 312.92833 67650.213 67650.213 317.26468 317.26468 56000 -13093.773 -13093.773 -13258.906 -13258.906 319.46147 319.46147 67758.881 67758.881 -606.90057 -606.90057 Loop time of 100.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.009 hours/ns, 9.917 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.39 | 100.39 | 100.39 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099852 | 0.099852 | 0.099852 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30376 | 0.30376 | 0.30376 | 0.0 | 0.30 Other | | 0.03994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165710 ave 165710 max 165710 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331420 ave 331420 max 331420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331420 Ave neighs/atom = 82.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.757276539805, Press = -0.0654918609931101 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13093.773 -13093.773 -13258.906 -13258.906 319.46147 319.46147 67758.881 67758.881 -606.90057 -606.90057 57000 -13101.289 -13101.289 -13263.981 -13263.981 314.7401 314.7401 67666.459 67666.459 -26.486505 -26.486505 Loop time of 88.1159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.477 hours/ns, 11.349 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 | 87.633 | 87.633 | 87.633 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059872 | 0.059872 | 0.059872 | 0.0 | 0.07 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36285 | 0.36285 | 0.36285 | 0.0 | 0.41 Other | | 0.06004 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165464 ave 165464 max 165464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330928 ave 330928 max 330928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330928 Ave neighs/atom = 82.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769908015134, Press = 0.159693405032297 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13101.289 -13101.289 -13263.981 -13263.981 314.7401 314.7401 67666.459 67666.459 -26.486505 -26.486505 58000 -13095.382 -13095.382 -13255.071 -13255.071 308.92935 308.92935 67757.967 67757.967 -357.28086 -357.28086 Loop time of 88.4933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.581 hours/ns, 11.300 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.073 | 88.073 | 88.073 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080872 | 0.080872 | 0.080872 | 0.0 | 0.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31951 | 0.31951 | 0.31951 | 0.0 | 0.36 Other | | 0.01978 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165740 ave 165740 max 165740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331480 ave 331480 max 331480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331480 Ave neighs/atom = 82.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.780910879931, Press = 0.181294988629313 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13095.382 -13095.382 -13255.071 -13255.071 308.92935 308.92935 67757.967 67757.967 -357.28086 -357.28086 59000 -13104.395 -13104.395 -13264.52 -13264.52 309.77387 309.77387 67579.699 67579.699 825.74063 825.74063 Loop time of 79.7093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.141 hours/ns, 12.546 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.391 | 79.391 | 79.391 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059366 | 0.059366 | 0.059366 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23906 | 0.23906 | 0.23906 | 0.0 | 0.30 Other | | 0.01989 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165489 ave 165489 max 165489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330978 ave 330978 max 330978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330978 Ave neighs/atom = 82.7445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.77129124655, Press = 0.446942572437456 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13104.395 -13104.395 -13264.52 -13264.52 309.77387 309.77387 67579.699 67579.699 825.74063 825.74063 60000 -13096.818 -13096.818 -13257.849 -13257.849 311.52472 311.52472 67698.329 67698.329 115.42746 115.42746 Loop time of 74.998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.833 hours/ns, 13.334 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.659 | 74.659 | 74.659 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058642 | 0.058642 | 0.058642 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24087 | 0.24087 | 0.24087 | 0.0 | 0.32 Other | | 0.03981 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165829 ave 165829 max 165829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331658 ave 331658 max 331658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331658 Ave neighs/atom = 82.9145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.754429206729, Press = -0.432873017546399 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13096.818 -13096.818 -13257.849 -13257.849 311.52472 311.52472 67698.329 67698.329 115.42746 115.42746 61000 -13099.508 -13099.508 -13259.221 -13259.221 308.97501 308.97501 67747.905 67747.905 -557.23958 -557.23958 Loop time of 88.7464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.652 hours/ns, 11.268 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.386 | 88.386 | 88.386 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078883 | 0.078883 | 0.078883 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26134 | 0.26134 | 0.26134 | 0.0 | 0.29 Other | | 0.01969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165562 ave 165562 max 165562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331124 ave 331124 max 331124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331124 Ave neighs/atom = 82.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.739600139319, Press = 0.469500579057039 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13099.508 -13099.508 -13259.221 -13259.221 308.97501 308.97501 67747.905 67747.905 -557.23958 -557.23958 62000 -13101.584 -13101.584 -13262.968 -13262.968 312.20984 312.20984 67559.404 67559.404 1204.5862 1204.5862 Loop time of 84.8242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.562 hours/ns, 11.789 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.396 | 84.396 | 84.396 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078501 | 0.078501 | 0.078501 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33038 | 0.33038 | 0.33038 | 0.0 | 0.39 Other | | 0.01949 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165544 ave 165544 max 165544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331088 ave 331088 max 331088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331088 Ave neighs/atom = 82.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744218410624, Press = 0.169705756599101 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13101.584 -13101.584 -13262.968 -13262.968 312.20984 312.20984 67559.404 67559.404 1204.5862 1204.5862 63000 -13099.903 -13099.903 -13263.372 -13263.372 316.2412 316.2412 67725.304 67725.304 -588.68764 -588.68764 Loop time of 79.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.988 hours/ns, 12.633 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.916 | 78.916 | 78.916 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038696 | 0.038696 | 0.038696 | 0.0 | 0.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.20 Other | | 0.03971 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165820 ave 165820 max 165820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331640 ave 331640 max 331640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331640 Ave neighs/atom = 82.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.752350509456, Press = -0.630341134829264 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13099.903 -13099.903 -13263.372 -13263.372 316.2412 316.2412 67725.304 67725.304 -588.68764 -588.68764 64000 -13091.514 -13091.514 -13258.603 -13258.603 323.24467 323.24467 67770.882 67770.882 -639.84683 -639.84683 Loop time of 79.9523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.209 hours/ns, 12.507 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.581 | 79.581 | 79.581 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058798 | 0.058798 | 0.058798 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29224 | 0.29224 | 0.29224 | 0.0 | 0.37 Other | | 0.01984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165554 ave 165554 max 165554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331108 ave 331108 max 331108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331108 Ave neighs/atom = 82.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788999844313, Press = 0.287442115696602 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13091.514 -13091.514 -13258.603 -13258.603 323.24467 323.24467 67770.882 67770.882 -639.84683 -639.84683 65000 -13099.222 -13099.222 -13259.471 -13259.471 310.01231 310.01231 67632.436 67632.436 725.91224 725.91224 Loop time of 76.8211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.339 hours/ns, 13.017 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.487 | 76.487 | 76.487 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27524 | 0.27524 | 0.27524 | 0.0 | 0.36 Other | | 0.01961 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165470 ave 165470 max 165470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330940 ave 330940 max 330940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330940 Ave neighs/atom = 82.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.808414998105, Press = 0.0981125227540369 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13099.222 -13099.222 -13259.471 -13259.471 310.01231 310.01231 67632.436 67632.436 725.91224 725.91224 66000 -13100.45 -13100.45 -13261.456 -13261.456 311.47814 311.47814 67734.431 67734.431 -550.78579 -550.78579 Loop time of 62.824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.451 hours/ns, 15.917 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.524 | 62.524 | 62.524 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078735 | 0.078735 | 0.078735 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.32 Other | | 0.01983 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165655 ave 165655 max 165655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331310 ave 331310 max 331310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331310 Ave neighs/atom = 82.8275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836791880997, Press = -0.202830284418892 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13100.45 -13100.45 -13261.456 -13261.456 311.47814 311.47814 67734.431 67734.431 -550.78579 -550.78579 67000 -13093.96 -13093.96 -13258.022 -13258.022 317.39029 317.39029 67721.73 67721.73 -122.52822 -122.52822 Loop time of 80.6387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.400 hours/ns, 12.401 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.229 | 80.229 | 80.229 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09829 | 0.09829 | 0.09829 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27156 | 0.27156 | 0.27156 | 0.0 | 0.34 Other | | 0.03959 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165559 ave 165559 max 165559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331118 ave 331118 max 331118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331118 Ave neighs/atom = 82.7795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850258515916, Press = 0.901634656619807 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13093.96 -13093.96 -13258.022 -13258.022 317.39029 317.39029 67721.73 67721.73 -122.52822 -122.52822 68000 -13100.596 -13100.596 -13261.458 -13261.458 311.197 311.197 67545.988 67545.988 1463.8992 1463.8992 Loop time of 83.3281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.147 hours/ns, 12.001 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.008 | 83.008 | 83.008 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03868 | 0.03868 | 0.03868 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26168 | 0.26168 | 0.26168 | 0.0 | 0.31 Other | | 0.01968 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165525 ave 165525 max 165525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331050 ave 331050 max 331050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331050 Ave neighs/atom = 82.7625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874917180959, Press = -0.464282913553592 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13100.596 -13100.596 -13261.458 -13261.458 311.197 311.197 67545.988 67545.988 1463.8992 1463.8992 69000 -13099.314 -13099.314 -13259.191 -13259.191 309.29393 309.29393 67756.065 67756.065 -673.94868 -673.94868 Loop time of 98.7244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.423 hours/ns, 10.129 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.37 | 98.37 | 98.37 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059007 | 0.059007 | 0.059007 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27601 | 0.27601 | 0.27601 | 0.0 | 0.28 Other | | 0.01988 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165807 ave 165807 max 165807 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331614 ave 331614 max 331614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331614 Ave neighs/atom = 82.9035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89005327519, Press = 0.0848453095167908 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13099.314 -13099.314 -13259.191 -13259.191 309.29393 309.29393 67756.065 67756.065 -673.94868 -673.94868 70000 -13100.418 -13100.418 -13264.496 -13264.496 317.42043 317.42043 67672.722 67672.722 -75.29868 -75.29868 Loop time of 116.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.415 hours/ns, 8.569 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.12 | 116.12 | 116.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07991 | 0.07991 | 0.07991 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42403 | 0.42403 | 0.42403 | 0.0 | 0.36 Other | | 0.07004 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165515 ave 165515 max 165515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331030 ave 331030 max 331030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331030 Ave neighs/atom = 82.7575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897838196127, Press = 0.276299438968052 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13100.418 -13100.418 -13264.496 -13264.496 317.42043 317.42043 67672.722 67672.722 -75.29868 -75.29868 71000 -13099.32 -13099.32 -13258.559 -13258.559 308.05986 308.05986 67633.357 67633.357 729.72398 729.72398 Loop time of 110.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.735 hours/ns, 9.038 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.18 | 110.18 | 110.18 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079521 | 0.079521 | 0.079521 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34357 | 0.34357 | 0.34357 | 0.0 | 0.31 Other | | 0.03967 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165628 ave 165628 max 165628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331256 ave 331256 max 331256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331256 Ave neighs/atom = 82.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880152338084, Press = -0.146870511904951 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13099.32 -13099.32 -13258.559 -13258.559 308.05986 308.05986 67633.357 67633.357 729.72398 729.72398 72000 -13094.792 -13094.792 -13257.479 -13257.479 314.72953 314.72953 67810.703 67810.703 -1050.4127 -1050.4127 Loop time of 90.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.159 hours/ns, 11.041 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.13 | 90.13 | 90.13 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038821 | 0.038821 | 0.038821 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34319 | 0.34319 | 0.34319 | 0.0 | 0.38 Other | | 0.06025 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165762 ave 165762 max 165762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331524 ave 331524 max 331524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331524 Ave neighs/atom = 82.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89011768139, Press = -0.0474907660747453 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13094.792 -13094.792 -13257.479 -13257.479 314.72953 314.72953 67810.703 67810.703 -1050.4127 -1050.4127 73000 -13099.042 -13099.042 -13262.26 -13262.26 315.75604 315.75604 67559.724 67559.724 1297.4764 1297.4764 Loop time of 77.921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.645 hours/ns, 12.834 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.599 | 77.599 | 77.599 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039035 | 0.039035 | 0.039035 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24282 | 0.24282 | 0.24282 | 0.0 | 0.31 Other | | 0.03976 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165414 ave 165414 max 165414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330828 ave 330828 max 330828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330828 Ave neighs/atom = 82.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887170384125, Press = 0.79350192419476 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13099.042 -13099.042 -13262.26 -13262.26 315.75604 315.75604 67559.724 67559.724 1297.4764 1297.4764 74000 -13100.697 -13100.697 -13260.555 -13260.555 309.25647 309.25647 67712.329 67712.329 -310.4041 -310.4041 Loop time of 75.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.088 hours/ns, 13.172 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.555 | 75.555 | 75.555 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039127 | 0.039127 | 0.039127 | 0.0 | 0.05 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.28296 | 0.28296 | 0.28296 | 0.0 | 0.37 Other | | 0.04008 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165848 ave 165848 max 165848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331696 ave 331696 max 331696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331696 Ave neighs/atom = 82.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888733599361, Press = -0.538045612352508 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13100.697 -13100.697 -13260.555 -13260.555 309.25647 309.25647 67712.329 67712.329 -310.4041 -310.4041 75000 -13098.363 -13098.363 -13264.354 -13264.354 321.11956 321.11956 67755.371 67755.371 -986.28973 -986.28973 Loop time of 93.6499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 26.014 hours/ns, 10.678 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.267 | 93.267 | 93.267 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079841 | 0.079841 | 0.079841 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24337 | 0.24337 | 0.24337 | 0.0 | 0.26 Other | | 0.06 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165613 ave 165613 max 165613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331226 ave 331226 max 331226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331226 Ave neighs/atom = 82.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870032375948, Press = 0.476488445716805 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13098.363 -13098.363 -13264.354 -13264.354 321.11956 321.11956 67755.371 67755.371 -986.28973 -986.28973 76000 -13101.71 -13101.71 -13262.525 -13262.525 311.10777 311.10777 67580.289 67580.289 1043.7789 1043.7789 Loop time of 84.6461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.513 hours/ns, 11.814 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.32 | 84.32 | 84.32 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039621 | 0.039621 | 0.039621 | 0.0 | 0.05 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26596 | 0.26596 | 0.26596 | 0.0 | 0.31 Other | | 0.0204 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165549 ave 165549 max 165549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331098 ave 331098 max 331098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331098 Ave neighs/atom = 82.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867578170917, Press = 0.302354701291427 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13101.71 -13101.71 -13262.525 -13262.525 311.10777 311.10777 67580.289 67580.289 1043.7789 1043.7789 77000 -13098.57 -13098.57 -13261.095 -13261.095 314.41533 314.41533 67725.162 67725.162 -391.64686 -391.64686 Loop time of 89.2019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.778 hours/ns, 11.211 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.9 | 88.9 | 88.9 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059059 | 0.059059 | 0.059059 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.25 Other | | 0.02006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165848 ave 165848 max 165848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331696 ave 331696 max 331696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331696 Ave neighs/atom = 82.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871797965773, Press = -0.348909338724424 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13098.57 -13098.57 -13261.095 -13261.095 314.41533 314.41533 67725.162 67725.162 -391.64686 -391.64686 78000 -13099.85 -13099.85 -13262.953 -13262.953 315.53535 315.53535 67737.604 67737.604 -680.19263 -680.19263 Loop time of 101.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.075 hours/ns, 9.894 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 | 100.59 | 100.59 | 100.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31583 | 0.31583 | 0.31583 | 0.0 | 0.31 Other | | 0.04033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165542 ave 165542 max 165542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331084 ave 331084 max 331084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331084 Ave neighs/atom = 82.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844499198559, Press = 0.399666974428848 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13099.85 -13099.85 -13262.953 -13262.953 315.53535 315.53535 67737.604 67737.604 -680.19263 -680.19263 79000 -13101.064 -13101.064 -13262.536 -13262.536 312.37774 312.37774 67636.13 67636.13 462.57566 462.57566 Loop time of 104.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.165 hours/ns, 9.524 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.44 | 104.44 | 104.44 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37799 | 0.37799 | 0.37799 | 0.0 | 0.36 Other | | 0.06026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165569 ave 165569 max 165569 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331138 ave 331138 max 331138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331138 Ave neighs/atom = 82.7845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839594713913, Press = 0.00159654924752429 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13101.064 -13101.064 -13262.536 -13262.536 312.37774 312.37774 67636.13 67636.13 462.57566 462.57566 80000 -13095.499 -13095.499 -13258.906 -13258.906 316.1211 316.1211 67763.114 67763.114 -580.8223 -580.8223 Loop time of 104.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.891 hours/ns, 9.615 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 | 103.56 | 103.56 | 103.56 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32442 | 0.32442 | 0.32442 | 0.0 | 0.31 Other | | 0.06038 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165686 ave 165686 max 165686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331372 ave 331372 max 331372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331372 Ave neighs/atom = 82.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843197171952, Press = 0.0773147628305705 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13095.499 -13095.499 -13258.906 -13258.906 316.1211 316.1211 67763.114 67763.114 -580.8223 -580.8223 81000 -13098.514 -13098.514 -13261.71 -13261.71 315.71378 315.71378 67660.745 67660.745 259.08998 259.08998 Loop time of 115.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.008 hours/ns, 8.678 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.75 | 114.75 | 114.75 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098684 | 0.098684 | 0.098684 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3259 | 0.3259 | 0.3259 | 0.0 | 0.28 Other | | 0.06023 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165560 ave 165560 max 165560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331120 ave 331120 max 331120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331120 Ave neighs/atom = 82.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851523503964, Press = 0.0997479770651773 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13098.514 -13098.514 -13261.71 -13261.71 315.71378 315.71378 67660.745 67660.745 259.08998 259.08998 82000 -13100.057 -13100.057 -13260.372 -13260.372 310.13974 310.13974 67715.723 67715.723 -284.75462 -284.75462 Loop time of 121.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.784 hours/ns, 8.222 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.1 | 121.1 | 121.1 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099663 | 0.099663 | 0.099663 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38938 | 0.38938 | 0.38938 | 0.0 | 0.32 Other | | 0.03191 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165654 ave 165654 max 165654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331308 ave 331308 max 331308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331308 Ave neighs/atom = 82.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862099111417, Press = 0.0320785913148158 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13100.057 -13100.057 -13260.372 -13260.372 310.13974 310.13974 67715.723 67715.723 -284.75462 -284.75462 83000 -13099.636 -13099.636 -13261.379 -13261.379 312.9029 312.9029 67663.891 67663.891 205.5447 205.5447 Loop time of 115.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.069 hours/ns, 8.662 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.04 | 115.04 | 115.04 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059469 | 0.059469 | 0.059469 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30484 | 0.30484 | 0.30484 | 0.0 | 0.26 Other | | 0.04043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165603 ave 165603 max 165603 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331206 ave 331206 max 331206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331206 Ave neighs/atom = 82.8015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880977404705, Press = -0.0012043261573756 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13099.636 -13099.636 -13261.379 -13261.379 312.9029 312.9029 67663.891 67663.891 205.5447 205.5447 84000 -13096.823 -13096.823 -13258.294 -13258.294 312.37676 312.37676 67735.023 67735.023 -291.45365 -291.45365 Loop time of 100.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.036 hours/ns, 9.908 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.54 | 100.54 | 100.54 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079189 | 0.079189 | 0.079189 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28684 | 0.28684 | 0.28684 | 0.0 | 0.28 Other | | 0.01999 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165705 ave 165705 max 165705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331410 ave 331410 max 331410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331410 Ave neighs/atom = 82.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897432820503, Press = -0.0393624940900961 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13096.823 -13096.823 -13258.294 -13258.294 312.37676 312.37676 67735.023 67735.023 -291.45365 -291.45365 85000 -13095.262 -13095.262 -13261.27 -13261.27 321.15323 321.15323 67618.954 67618.954 848.7873 848.7873 Loop time of 88.6442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.623 hours/ns, 11.281 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 | 88.127 | 88.127 | 88.127 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079398 | 0.079398 | 0.079398 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39802 | 0.39802 | 0.39802 | 0.0 | 0.45 Other | | 0.03998 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165525 ave 165525 max 165525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331050 ave 331050 max 331050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331050 Ave neighs/atom = 82.7625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902387679021, Press = 0.539232508742188 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13095.262 -13095.262 -13261.27 -13261.27 321.15323 321.15323 67618.954 67618.954 848.7873 848.7873 86000 -13097.897 -13097.897 -13258.272 -13258.272 310.25527 310.25527 67687.187 67687.187 212.62292 212.62292 Loop time of 82.6298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.953 hours/ns, 12.102 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.288 | 82.288 | 82.288 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26322 | 0.26322 | 0.26322 | 0.0 | 0.32 Other | | 0.03985 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165673 ave 165673 max 165673 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331346 ave 331346 max 331346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331346 Ave neighs/atom = 82.8365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930887712834, Press = -0.874445281338331 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13097.897 -13097.897 -13258.272 -13258.272 310.25527 310.25527 67687.187 67687.187 212.62292 212.62292 87000 -13097.587 -13097.587 -13260.339 -13260.339 314.85516 314.85516 67786.03 67786.03 -1007.5919 -1007.5919 Loop time of 88.6716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.631 hours/ns, 11.278 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.329 | 88.329 | 88.329 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059308 | 0.059308 | 0.059308 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24353 | 0.24353 | 0.24353 | 0.0 | 0.27 Other | | 0.04023 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165639 ave 165639 max 165639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331278 ave 331278 max 331278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331278 Ave neighs/atom = 82.8195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940111167432, Press = 0.273520894704785 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13097.587 -13097.587 -13260.339 -13260.339 314.85516 314.85516 67786.03 67786.03 -1007.5919 -1007.5919 88000 -13094.425 -13094.425 -13258.601 -13258.601 317.60998 317.60998 67623.265 67623.265 979.82339 979.82339 Loop time of 95.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.570 hours/ns, 10.455 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.196 | 95.196 | 95.196 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08969 | 0.08969 | 0.08969 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34556 | 0.34556 | 0.34556 | 0.0 | 0.36 Other | | 0.02011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165502 ave 165502 max 165502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331004 ave 331004 max 331004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331004 Ave neighs/atom = 82.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966944367361, Press = 0.276580175206519 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13094.425 -13094.425 -13258.601 -13258.601 317.60998 317.60998 67623.265 67623.265 979.82339 979.82339 89000 -13099.08 -13099.08 -13261.412 -13261.412 314.04182 314.04182 67684.765 67684.765 -2.0262783 -2.0262783 Loop time of 84.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.540 hours/ns, 11.800 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.318 | 84.318 | 84.318 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 0.31 Other | | 0.06019 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165694 ave 165694 max 165694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331388 ave 331388 max 331388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331388 Ave neighs/atom = 82.847 Neighbor list builds = 0 Dangerous builds = 0 67690.139554255 LAMMPS calculation completed