LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.55648 3.55648 3.55648 Created orthogonal box = (0 0 0) to (35.5648 35.5648 35.5648) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000769138 secs Initial system volume: 44984.2231084184 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 50.98 | 50.98 | 50.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58656.897 -58656.897 -58960 -58960 293.15 293.15 44984.223 44984.223 7197.0728 7197.0728 1000 -58327.354 -58327.354 -58630.405 -58630.405 293.0999 293.0999 45275.238 45275.238 1980.7024 1980.7024 Loop time of 424.419 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.894 hours/ns, 2.356 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.33 | 423.33 | 423.33 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27851 | 0.27851 | 0.27851 | 0.0 | 0.07 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.68934 | 0.68934 | 0.68934 | 0.0 | 0.16 Other | | 0.1168 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 952000 ave 952000 max 952000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.904e+06 ave 1.904e+06 max 1.904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1904000 Ave neighs/atom = 238 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) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58327.354 -58327.354 -58630.405 -58630.405 293.0999 293.0999 45275.238 45275.238 1980.7024 1980.7024 2000 -58358.525 -58358.525 -58652.981 -58652.981 284.78649 284.78649 45288.184 45288.184 -1018.5803 -1018.5803 Loop time of 452.228 on 1 procs for 1000 steps with 8000 atoms Performance: 0.191 ns/day, 125.619 hours/ns, 2.211 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.31 | 451.31 | 451.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17794 | 0.17794 | 0.17794 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.70467 | 0.70467 | 0.70467 | 0.0 | 0.16 Other | | 0.03598 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973948 ave 973948 max 973948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9479e+06 ave 1.9479e+06 max 1.9479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947896 Ave neighs/atom = 243.487 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) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58358.525 -58358.525 -58652.981 -58652.981 284.78649 284.78649 45288.184 45288.184 -1018.5803 -1018.5803 3000 -58345.617 -58345.617 -58648.989 -58648.989 293.41095 293.41095 45293.881 45293.881 -1006.3528 -1006.3528 Loop time of 457.785 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.162 hours/ns, 2.184 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.53 | 456.53 | 456.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24951 | 0.24951 | 0.24951 | 0.0 | 0.05 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.92964 | 0.92964 | 0.92964 | 0.0 | 0.20 Other | | 0.07637 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972335 ave 972335 max 972335 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94467e+06 ave 1.94467e+06 max 1.94467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944670 Ave neighs/atom = 243.084 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) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58345.617 -58345.617 -58648.989 -58648.989 293.41095 293.41095 45293.881 45293.881 -1006.3528 -1006.3528 4000 -58348.227 -58348.227 -58652.772 -58652.772 294.54507 294.54507 45280.908 45280.908 -5.3431623 -5.3431623 Loop time of 494.131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.175 ns/day, 137.259 hours/ns, 2.024 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 | 492.8 | 492.8 | 492.8 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24132 | 0.24132 | 0.24132 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.01 | 1.01 | 1.01 | 0.0 | 0.20 Other | | 0.07685 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972108 ave 972108 max 972108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94422e+06 ave 1.94422e+06 max 1.94422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944216 Ave neighs/atom = 243.027 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) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58348.227 -58348.227 -58652.772 -58652.772 294.54507 294.54507 45280.908 45280.908 -5.3431623 -5.3431623 5000 -58353.054 -58353.054 -58657.659 -58657.659 294.60312 294.60312 45255.571 45255.571 2129.7618 2129.7618 Loop time of 501.603 on 1 procs for 1000 steps with 8000 atoms Performance: 0.172 ns/day, 139.334 hours/ns, 1.994 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 | 500.33 | 500.33 | 500.33 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2206 | 0.2206 | 0.2206 | 0.0 | 0.04 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.95766 | 0.95766 | 0.95766 | 0.0 | 0.19 Other | | 0.09705 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972639 ave 972639 max 972639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94528e+06 ave 1.94528e+06 max 1.94528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945278 Ave neighs/atom = 243.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76489202607, Press = -88.2009132743854 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58353.054 -58353.054 -58657.659 -58657.659 294.60312 294.60312 45255.571 45255.571 2129.7618 2129.7618 6000 -58343.312 -58343.312 -58647.512 -58647.512 294.21072 294.21072 45256.379 45256.379 2631.0179 2631.0179 Loop time of 493.854 on 1 procs for 1000 steps with 8000 atoms Performance: 0.175 ns/day, 137.182 hours/ns, 2.025 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 | 492.74 | 492.74 | 492.74 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21466 | 0.21466 | 0.21466 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.82468 | 0.82468 | 0.82468 | 0.0 | 0.17 Other | | 0.07677 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973625 ave 973625 max 973625 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94725e+06 ave 1.94725e+06 max 1.94725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947250 Ave neighs/atom = 243.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778595547622, Press = -82.2523183368276 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58343.312 -58343.312 -58647.512 -58647.512 294.21072 294.21072 45256.379 45256.379 2631.0179 2631.0179 7000 -58354.548 -58354.548 -58652.877 -58652.877 288.53305 288.53305 45296.749 45296.749 -1731.8087 -1731.8087 Loop time of 498.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.173 ns/day, 138.355 hours/ns, 2.008 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 | 496.41 | 496.41 | 496.41 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36599 | 0.36599 | 0.36599 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.2097 | 1.2097 | 1.2097 | 0.0 | 0.24 Other | | 0.09709 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973649 ave 973649 max 973649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9473e+06 ave 1.9473e+06 max 1.9473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947298 Ave neighs/atom = 243.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980364116939, Press = -58.8806355592744 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58354.548 -58354.548 -58652.877 -58652.877 288.53305 288.53305 45296.749 45296.749 -1731.8087 -1731.8087 8000 -58345.16 -58345.16 -58649.522 -58649.522 294.36736 294.36736 45304.361 45304.361 -2065.3054 -2065.3054 Loop time of 502.797 on 1 procs for 1000 steps with 8000 atoms Performance: 0.172 ns/day, 139.666 hours/ns, 1.989 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.42 | 501.42 | 501.42 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24092 | 0.24092 | 0.24092 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0405 | 1.0405 | 1.0405 | 0.0 | 0.21 Other | | 0.09668 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971971 ave 971971 max 971971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94394e+06 ave 1.94394e+06 max 1.94394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943942 Ave neighs/atom = 242.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.104942843604, Press = -10.6751260213225 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58345.16 -58345.16 -58649.522 -58649.522 294.36736 294.36736 45304.361 45304.361 -2065.3054 -2065.3054 9000 -58350.582 -58350.582 -58655.274 -58655.274 294.68721 294.68721 45285.18 45285.18 -620.88029 -620.88029 Loop time of 494.951 on 1 procs for 1000 steps with 8000 atoms Performance: 0.175 ns/day, 137.486 hours/ns, 2.020 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.58 | 493.58 | 493.58 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30762 | 0.30762 | 0.30762 | 0.0 | 0.06 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.98692 | 0.98692 | 0.98692 | 0.0 | 0.20 Other | | 0.07718 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972261 ave 972261 max 972261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94452e+06 ave 1.94452e+06 max 1.94452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944522 Ave neighs/atom = 243.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.026817498149, Press = -0.42980887145569 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58350.582 -58350.582 -58655.274 -58655.274 294.68721 294.68721 45285.18 45285.18 -620.88029 -620.88029 10000 -58352.017 -58352.017 -58651.712 -58651.712 289.85346 289.85346 45267.112 45267.112 1315.7747 1315.7747 Loop time of 484.318 on 1 procs for 1000 steps with 8000 atoms Performance: 0.178 ns/day, 134.533 hours/ns, 2.065 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 | 483 | 483 | 483 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24208 | 0.24208 | 0.24208 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.97857 | 0.97857 | 0.97857 | 0.0 | 0.20 Other | | 0.09694 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972373 ave 972373 max 972373 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94475e+06 ave 1.94475e+06 max 1.94475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944746 Ave neighs/atom = 243.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.123191370795, Press = -0.461209969891542 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58352.017 -58352.017 -58651.712 -58651.712 289.85346 289.85346 45267.112 45267.112 1315.7747 1315.7747 11000 -58343.511 -58343.511 -58648.765 -58648.765 295.23043 295.23043 45262.216 45262.216 2061.1615 2061.1615 Loop time of 466.788 on 1 procs for 1000 steps with 8000 atoms Performance: 0.185 ns/day, 129.663 hours/ns, 2.142 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.79 | 465.79 | 465.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21155 | 0.21155 | 0.21155 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.71253 | 0.71253 | 0.71253 | 0.0 | 0.15 Other | | 0.07653 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973258 ave 973258 max 973258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94652e+06 ave 1.94652e+06 max 1.94652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946516 Ave neighs/atom = 243.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.08406282753, Press = -8.74179018206056 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58343.511 -58343.511 -58648.765 -58648.765 295.23043 295.23043 45262.216 45262.216 2061.1615 2061.1615 12000 -58351.824 -58351.824 -58651.929 -58651.929 290.25032 290.25032 45283.3 45283.3 -314.26968 -314.26968 Loop time of 525.732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.164 ns/day, 146.037 hours/ns, 1.902 timesteps/eps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524 | 524 | 524 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18242 | 0.18242 | 0.18242 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.91842 | 0.91842 | 0.91842 | 0.0 | 0.17 Other | | 0.07697 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971438 ave 971438 max 971438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94288e+06 ave 1.94288e+06 max 1.94288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942876 Ave neighs/atom = 242.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.22523867329, Press = 2.34280215800462 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58434.498 -58434.498 -58695.487 -58695.487 252.41824 252.41824 45212.882 45212.882 2451.361 2451.361 13000 -58434.281 -58434.281 -58695.645 -58695.645 252.78124 252.78124 45244.049 45244.049 -604.98697 -604.98697 Loop time of 535.588 on 1 procs for 1000 steps with 8000 atoms Performance: 0.161 ns/day, 148.774 hours/ns, 1.867 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.31 | 534.31 | 534.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24531 | 0.24531 | 0.24531 | 0.0 | 0.05 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.93469 | 0.93469 | 0.93469 | 0.0 | 0.17 Other | | 0.09726 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972900 ave 972900 max 972900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9458e+06 ave 1.9458e+06 max 1.9458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945800 Ave neighs/atom = 243.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.299141761645, Press = 11.3913490824818 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.281 -58434.281 -58695.645 -58695.645 252.78124 252.78124 45244.049 45244.049 -604.98697 -604.98697 14000 -58431.343 -58431.343 -58694.178 -58694.178 254.20463 254.20463 45265.649 45265.649 -2513.2103 -2513.2103 Loop time of 525.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.164 ns/day, 146.070 hours/ns, 1.902 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.47 | 524.47 | 524.47 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20262 | 0.20262 | 0.20262 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.1006 | 1.1006 | 1.1006 | 0.0 | 0.21 Other | | 0.07727 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974758 ave 974758 max 974758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94952e+06 ave 1.94952e+06 max 1.94952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1949516 Ave neighs/atom = 243.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416902739092, Press = -0.126676544408353 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.823 -58260.823 -58608.544 -58608.544 336.30274 336.30274 45341.775 45341.775 -1798.0643 -1798.0643 15000 -58273.988 -58273.988 -58613.504 -58613.504 328.3668 328.3668 45314.961 45314.961 227.22041 227.22041 Loop time of 518.127 on 1 procs for 1000 steps with 8000 atoms Performance: 0.167 ns/day, 143.924 hours/ns, 1.930 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.87 | 516.87 | 516.87 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28526 | 0.28526 | 0.28526 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.91106 | 0.91106 | 0.91106 | 0.0 | 0.18 Other | | 0.0604 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972297 ave 972297 max 972297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94459e+06 ave 1.94459e+06 max 1.94459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944594 Ave neighs/atom = 243.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272365788852, Press = -7.59401470217305 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58273.988 -58273.988 -58613.504 -58613.504 328.3668 328.3668 45314.961 45314.961 227.22041 227.22041 16000 -58265.739 -58265.739 -58611.762 -58611.762 334.66063 334.66063 45310.826 45310.826 990.116 990.116 Loop time of 520.693 on 1 procs for 1000 steps with 8000 atoms Performance: 0.166 ns/day, 144.637 hours/ns, 1.921 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.31 | 519.31 | 519.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29598 | 0.29598 | 0.29598 | 0.0 | 0.06 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 1.0052 | 1.0052 | 1.0052 | 0.0 | 0.19 Other | | 0.07747 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973376 ave 973376 max 973376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94675e+06 ave 1.94675e+06 max 1.94675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946752 Ave neighs/atom = 243.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.206010392303, Press = -0.491349470547813 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58265.739 -58265.739 -58611.762 -58611.762 334.66063 334.66063 45310.826 45310.826 990.116 990.116 17000 -58261.084 -58261.084 -58609.531 -58609.531 337.00445 337.00445 45349.326 45349.326 -2637.6549 -2637.6549 Loop time of 489.061 on 1 procs for 1000 steps with 8000 atoms Performance: 0.177 ns/day, 135.850 hours/ns, 2.045 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.74 | 487.74 | 487.74 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18208 | 0.18208 | 0.18208 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0358 | 1.0358 | 1.0358 | 0.0 | 0.21 Other | | 0.09884 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973606 ave 973606 max 973606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94721e+06 ave 1.94721e+06 max 1.94721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947212 Ave neighs/atom = 243.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082074795771, Press = -4.38762157142643 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58261.084 -58261.084 -58609.531 -58609.531 337.00445 337.00445 45349.326 45349.326 -2637.6549 -2637.6549 18000 -58265.508 -58265.508 -58606.903 -58606.903 330.18416 330.18416 45278.305 45278.305 4242.6647 4242.6647 Loop time of 478.611 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.948 hours/ns, 2.089 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 | 477.47 | 477.47 | 477.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18135 | 0.18135 | 0.18135 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.80006 | 0.80006 | 0.80006 | 0.0 | 0.17 Other | | 0.1578 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972084 ave 972084 max 972084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94417e+06 ave 1.94417e+06 max 1.94417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944168 Ave neighs/atom = 243.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105590026195, Press = -8.17540510039121 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58265.508 -58265.508 -58606.903 -58606.903 330.18416 330.18416 45278.305 45278.305 4242.6647 4242.6647 19000 -58266.462 -58266.462 -58607.675 -58607.675 330.0084 330.0084 45326.215 45326.215 -456.59097 -456.59097 Loop time of 475.221 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 132.006 hours/ns, 2.104 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total -------------------------------------------------------- Pair | 474.83 | 474.83 | 474.83 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22225 | 0.22225 | 0.22225 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.85 | 0.85 | 0.85 | 0.0 | 0.18 Other | | 0.07717 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973042 ave 973042 max 973042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94608e+06 ave 1.94608e+06 max 1.94608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946084 Ave neighs/atom = 243.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.462318576112, Press = 8.51338164576362 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58430.705 -58430.705 -58693.86 -58693.86 254.51369 254.51369 45246.657 45246.657 -675.30584 -675.30584 20000 -58435.997 -58435.997 -58695.582 -58695.582 251.06048 251.06048 45260.21 45260.21 -2167.4379 -2167.4379 Loop time of 477.794 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.721 hours/ns, 2.093 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 | 476.79 | 476.79 | 476.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19224 | 0.19224 | 0.19224 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.75104 | 0.75104 | 0.75104 | 0.0 | 0.16 Other | | 0.05736 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971491 ave 971491 max 971491 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94298e+06 ave 1.94298e+06 max 1.94298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942982 Ave neighs/atom = 242.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468961497569, Press = -1.05833725031812 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58435.997 -58435.997 -58695.582 -58695.582 251.06048 251.06048 45260.21 45260.21 -2167.4379 -2167.4379 21000 -58430.303 -58430.303 -58692.227 -58692.227 253.323 253.323 45224.376 45224.376 1631.462 1631.462 Loop time of 482.574 on 1 procs for 1000 steps with 8000 atoms Performance: 0.179 ns/day, 134.048 hours/ns, 2.072 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 | 481.21 | 481.21 | 481.21 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88871 | 0.88871 | 0.88871 | 0.0 | 0.18 Other | | 0.2172 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971127 ave 971127 max 971127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94225e+06 ave 1.94225e+06 max 16 max 1.94526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945258 Ave neighs/atom = 243.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303062363584, Press = -0.636227556181815 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58270.795 -58270.795 -58610.395 -58610.395 328.44816 328.44816 45297.438 45297.438 2254.4129 2254.4129 22000 -58264.994 -58264.994 -58608.32 -58608.32 332.0523 332.0523 45347.361 45347.361 -2378.9603 -2378.9603 Loop time of 450.926 on 1 procs for 1000 steps with 8000 atoms Performance: 0.192 ns/day, 125.257 hours/ns, 2.218 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.87 | 449.87 | 449.87 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17048 | 0.17048 | 0.17048 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.78461 | 0.78461 | 0.78461 | 0.0 | 0.17 Other | | 0.09749 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973957 ave 973957 max 973957 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94791e+06 ave 1.94791e+06 max 1.94791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947914 Ave neighs/atom = 243.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27642691926, Press = -1.4515808965691 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58264.994 -58264.994 -58608.32 -58608.32 332.0523 332.0523 45347.361 45347.361 -2378.9603 -2378.9603 23000 -58264.457 -58264.457 -58609.03 -58609.03 333.25854 333.25854 45306.629 45306.629 1443.2185 1443.2185 Loop time of 421.271 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 117.020 hours/ns, 2.374 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 | 420.01 | 420.01 | 420.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25126 | 0.25126 | 0.25126 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.95065 | 0.95065 | 0.95065 | 0.0 | 0.23 Other | | 0.05741 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971990 ave 971990 max 971990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94398e+06 ave 1.94398e+06 max 1.94398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943980 Ave neighs/atom = 242.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.181145834608, Press = -5.88830609426907 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58264.457 -58264.457 -58609.03 -58609.03 333.25854 333.25854 45306.629 45306.629 1443.2185 1443.2185 24000 -58271.076 -58271.076 -58612.78 -58612.78 330.4833 330.4833 45299.773 45299.773 1733.8223 1733.8223 Loop time of 397.389 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.386 hours/ns, 2.516 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.39 | 396.39 | 396.39 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.04 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.75923 | 0.75923 | 0.75923 | 0.0 | 0.19 Other | | 0.07707 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973571 ave 973571 max 973571 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94714e+06 ave 1.94714e+06 max 1.94714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947142 Ave neighs/atom = 243.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134287843703, Press = 6.86533155731237 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58271.076 -58271.076 -58612.78 -58612.78 330.4833 330.4833 45299.773 45299.773 1733.8223 1733.8223 25000 -58265.931 -58265.931 -58609.546 -58609.546 332.33167 332.33167 45353.561 45353.561 -3115.2521 -3115.2521 Loop time of 448.451 on 1 procs for 1000 steps with 8000 atoms Performance: 0.193 ns/day, 124.570 hours/ns, 2.230 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.1 | 447.1 | 447.1 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3102 | 0.3102 | 0.3102 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.97548 | 0.97548 | 0.97548 | 0.0 | 0.22 Other | | 0.06043 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973708 ave 973708 max 973708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94742e+06 ave 1.94742e+06 max 1.94742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947416 Ave neighs/atom = 243.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.127421231648, Press = -4.51990309729966 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58265.931 -58265.931 -58609.546 -58609.546 332.33167 332.33167 45353.561 45353.561 -3115.2521 -3115.2521 26000 -58255.052 -58255.052 -58602.841 -58602.841 336.36866 336.36866 45306.771 45306.771 1937.4075 1937.4075 Loop time of 465.965 on 1 procs for 1000 steps with 8000 atoms Performance: 0.185 ns/day, 129.435 hours/ns, 2.146 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.79 | 464.79 | 464.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26538 | 0.26538 | 0.26538 | 0.0 | 0.06 Ou3e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.81658 | 0.81658 | 0.81658 | 0.0 | 0.18 Other | | 0.1609 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971375 ave 971375 max 971375 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94275e+06 ave 1.94275e+06 max 1.94275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942750 Ave neighs/atom = 242.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409933574944, Press = -0.55238766830008 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.266 -58434.266 -58697.683 -58697.683 254.76715 254.76715 45253.982 45253.982 -1679.8105 -1679.8105 27000 -58432.413 -58432.413 -58695.789 -58695.789 254.72711 254.72711 45222.195 45222.195 1576.3332 1576.3332 Loop time of 443.637 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.232 hours/ns, 2.254 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.39 | 442.39 | 442.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27693 | 0.27693 | 0.27693 | 0.0 | 0.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.88364 | 0.88364 | 0.88364 | 0.0 | 0.20 Other | | 0.08129 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 970978 ave 970978 max 970978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94196e+06 ave 1.94196e+06 max 1.94196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941956 Ave neighs/atom = 242.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410092878953, Press = 1.05950127297363 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58432.413 -58432.413 -58695.789 -58695.789 254.72711 254.72711 45222.195 45222.195 1576.3332 1576.3332 28000 -58432.609 -58432.609 -58692.481 -58692.481 251.33858 251.33858 45242.652 45242.652 -212.33793 -212.33793 Loop time of 409.967 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.880 hours/ns, 2.439 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 | 409.02 | 409.02 | 409.02 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21044 | 0.21044 | 0.21044 | 0.0 | 0.05 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63546 | 0.63546 | 0.63546 | 0.0 | 0.16 Other | | 0.1006 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972487 ave 972487 max 972487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94497e+06 ave 1.94497e+06 max 1.94497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944974 Ave neighs/atom = 243.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44674638676, Press = 2.58387016152454 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58432.609 -58432.609 -58692.481 -58692.481 251.33858 251.33858 45242.652 45242.652 -212.33793 -212.33793 29000 -58434.723 -58434.723 -58693.598 -58693.598 250.37469 250.37469 45253.612 45253.612 -1373.9977 -1373.9977 Loop time of 412.571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.209 ns/day, 114.603 hours/ns, 2.424 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.44 | 411.44 | 411.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21311 | 0.21311 | 0.21311 | 0.0 | 0.05 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.75916 | 0.75916 | 0.75916 | 0.0 | 0.18 Other | | 0.1615 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971657 ave 971657 max 971657 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94331e+06 ave 1.94331e+06 max 1.94331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943314 Ave neighs/atom = 242.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.462848470172, Press = -0.289453506149261 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58434.723 -58434.723 -58693.598 -58693.598 250.37469 250.37469 45253.612 45253.612 -1373.9977 -1373.9977 30000 -58429.147 -58429.147 -58693.161 -58693.161 255.34438 255.34438 45198.01 45198.01 4189.7659 4189.7659 Loop time of 373.836 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.843 hours/ns, 2.675 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 | 373.1 | 373.1 | 373.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11369 | 0.11369 | 0.11369 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56282 | 0.56282 | 0.56282 | 0.0 | 0.15 Other | | 0.06076 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971257 ave 971257 max 971257 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94251e+06 ave 1.94251e+06 max 1.94251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942514 Ave neighs/atom = 242.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481946733166, Press = 0.646587985212003 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58429.147 -58429.147 -58693.161 -58693.161 255.34438 255.34438 45198.01 45198.01 4189.7659 4189.7659 31000 -58434.344 -58434.344 -58695.077 -58695.077 252.17171 252.17171 45250.385 45250.385 -1080.9496 -1080.9496 Loop time of 326.804 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 90.779 hours/ns, 3.060 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.02 | 326.02 | 326.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11503 | 0.11503 | 0.11503 | 0.0 | 0.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.59178 | 0.59178 | 0.59178 | 0.0 | 0.18 Other | | 0.08173 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973639 ave 973639 max 973639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94728e+06 ave 1.94728e+06 max 1.94728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947278 Ave neighs/atom = 243.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.475859210681, Press = 4.09471225229447 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58434.344 -58434.344 -58695.077 -58695.077 252.17171 252.17171 45250.385 45250.385 -1080.9496 -1080.9496 32000 -58432.912 -58432.912 -58694.763 -58694.763 253.25276 253.25276 45252.878 45252.878 -1253.9629 -1253.9629 Loop time of 321.355 on 1 procs for 1000 steps with 8000 atoms Performance: 0.269 ns/day, 89.265 hours/ns, 3.112 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 | 320.57 | 320.57 | 320.57 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15461 | 0.15461 | 0.15461 | 0.0 | 0.05 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.56749 | 0.56749 | 0.56749 | 0.0 | 0.18 Other | | 0.06231 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971287 ave 971287 max 971287 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94257e+06 ave 1.94257e+06 max 1.94257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942574 Ave neighs/atom = 242.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461331599052, Press = -0.0405078952712132 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58432.912 -58432.912 -58694.763 -58694.763 253.25276 253.25276 45252.878 45252.878 -1253.9629 -1253.9629 33000 -58431.293 -58431.293 -58692.493 -58692.493 252.62285 252.62285 45228.799 45228.799 1156.6177 1156.6177 Loop time of 304.168 on 1 procs for 1000 steps with 8000 atoms Performance: 0.284 ns/day, 84.491 hours/ns, 3.288 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.5 | 303.5 | 303.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09499 | 0.09499 | 0.09499 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51585 | 0.51585 | 0.51585 | 0.0 | 0.17 Other | | 0.0618 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971427 ave 971427 max 971427 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94285e+06 ave 1.94285e+06 max 1.94285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942854 Ave neighs/atom = 242.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407929522826, Press = 0.824123781324192 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58431.293 -58431.293 -58692.493 -58692.493 252.62285 252.62285 45228.799 45228.799 1156.6177 1156.6177 34000 -58434.916 -58434.916 -58697.672 -58697.672 254.12779 254.12779 45241.096 45241.096 -267.38543 -267.38543 Loop time of 296.945 on 1 procs for 1000 steps with 8000 atoms Performance: 0.291 ns/day, 82.485 hours/ns, 3.368 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.15 | 296.15 | 296.15 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.53946 | 0.53946 | 0.53946 | 0.0 | 0.18 Other | | 0.08183 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972390 ave 972390 max 972390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94478e+06 ave 1.94478e+06 max 1.94478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944780 Ave neighs/atom = 243.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.400573090858, Press = 2.013959953602 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58434.916 -58434.916 -58697.672 -58697.672 254.12779 254.12779 45241.096 45241.096 -267.38543 -267.38543 35000 -58427.44 -58427.44 -58696.01 -58696.01 259.7512 259.7512 45257.32 45257.32 -1639.8942 -1639.8942 Loop time of 295.472 on 1 procs for 1000 steps with 8000 atoms Performance: 0.292 ns/day, 82.076 hours/ns, 3.384 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.68 | 294.68 | 294.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56017 | 0.56017 | 0.56017 | 0.0 | 0.19 Other | | 0.08279 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971356 ave 971356 max 971356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94271e+06 ave 1.94271e+06 max 1.94271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942712 Ave neighs/atom = 242.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391564175722, Press = -0.0664563228085558 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58427.44 -58427.44 -58696.01 -58696.01 259.7512 259.7512 45257.32 45257.32 -1639.8942 -1639.8942 36000 -58430.9 -58430.9 -58695.954 -58695.954 256.35057 256.35057 45216.035 45216.035 2222.5486 2222.5486 Loop time of 302.546 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.041 hours/ns, 3.305 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.75 | 301.75 | 301.75 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17564 | 0.17564 | 0.17564 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58269 | 0.58269 | 0.58269 | 0.0 | 0.19 Other | | 0.04256 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971229 ave 971229 max 971229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94246e+06 ave 1.94246e+06 max 1.94246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942458 Ave neighs/atom = 242.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376168708638, Press = 0.573820384180656 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58430.9 -58430.9 -58695.954 -58695.954 256.35057 256.35057 45216.035 45216.035 2222.5486 2222.5486 37000 -58437.908 -58437.908 -58699.724 -58699.724 253.21817 253.21817 45243.406 45243.406 -790.26229 -790.26229 Loop time of 329.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.262 ns/day, 91.450 hours/ns, 3.037 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.42 | 328.42 | 328.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.05 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.58393 | 0.58393 | 0.58393 | 0.0 | 0.18 Other | | 0.06091 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972613 ave 972613 max 972613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94523e+06 ave 1.94523e+06 max 1.94523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945226 Ave neighs/atom = 243.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.346677104684, Press = 2.61803018991113 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58437.908 -58437.908 -58699.724 -58699.724 253.21817 253.21817 45243.406 45243.406 -790.26229 -790.26229 38000 -58431.518 -58431.518 -58693.985 -58693.985 253.84838 253.84838 45259.733 45259.733 -1930.2393 -1930.2393 Loop time of 316.366 on 1 procs for 1000 steps with 8000 atoms Performance: 0.273 ns/day, 87.879 hours/ns, 3.161 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.55 | 315.55 | 315.55 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19377 | 0.19377 | 0.19377 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.56486 | 0.56486 | 0.56486 | 0.0 | 0.18 Other | | 0.06164 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971256 ave 971256 max 971256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94251e+06 ave 1.94251e+06 max 1.94251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942512 Ave neighs/atom = 242.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.306908606113, Press = -0.61008806011054 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58431.518 -58431.518 -58693.985 -58693.985 253.84838 253.84838 45259.733 45259.733 -1930.2393 -1930.2393 39000 -58436.492 -58436.492 -58699.651 -58699.651 254.51753 254.51753 45214.514 45214.514 2104.7473 2104.7473 Loop time of 305.459 on 1 procs for 1000 steps with 8000 atoms Performance: 0.283 ns/day, 84.850 hours/ns, 3.274 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.76 | 304.76 | 304.76 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52458 | 0.52458 | 0.52458 | 0.0 | 0.17 Other | | 0.04153 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971101 ave 971101 max 971101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9422e+06 ave 1.9422e+06 max 1.9422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942202 Ave neighs/atom = 242.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.283555690976, Press = 0.643972290388434 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58436.492 -58436.492 -58699.651 -58699.651 254.51753 254.51753 45214.514 45214.514 2104.7473 2104.7473 40000 -58434.493 -58434.493 -58694.034 -58694.034 251.01769 251.01769 45241.638 45241.638 -239.42055 -239.42055 Loop time of 382.973 on 1 procs for 1000 steps with 8000 atoms Performance: 0.226 ns/day, 106.381 hours/ns, 2.611 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.06 | 382.06 | 382.06 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.66954 | 0.66954 | 0.66954 | 0.0 | 0.17 Other | | 0.07925 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972317 ave 972317 max 972317 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94463e+06 ave 1.94463e+06 max 1.94463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944634 Ave neighs/atom = 243.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.298902926657, Press = 1.60420060488462 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58434.493 -58434.493 -58694.034 -58694.034 251.01769 251.01769 45241.638 45241.638 -239.42055 -239.42055 41000 -58425.72 -58425.72 -58692.609 -58692.609 258.12559 258.12559 45247.524 45247.524 -485.50423 -485.50423 Loop time of 371.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.150 hours/ns, 2.693 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.52 | 370.52 | 370.52 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19207 | 0.19207 | 0.19207 | 0.0 | 0.05 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.55231 | 0.55231 | 0.55231 | 0.0 | 0.15 Other | | 0.08017 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971617 ave 971617 max 971617 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94323e+06 ave 1.94323e+06 max 1.94323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943234 Ave neighs/atom = 242.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.319591084221, Press = 0.206287123337315 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58425.72 -58425.72 -58692.609 -58692.609 258.12559 258.12559 45247.524 45247.524 -485.50423 -485.50423 42000 -58432.533 -58432.533 -58691.897 -58691.897 250.84775 250.84775 45230.565 45230.565 954.52452 954.52452 Loop time of 334.178 on 1 procs for 1000 steps with 8000 atoms Performance: 0.259 ns/day, 92.827 hours/ns, 2.992 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 | 333.22 | 333.22 | 333.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17105 | 0.17105 | 0.17105 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70382 | 0.70382 | 0.70382 | 0.0 | 0.21 Other | | 0.08037 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971608 ave 971608 max 971608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94322e+06 ave 1.94322e+06 max 1.94322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943216 Ave neighs/atom = 242.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.330493804028, Press = 0.776152540709142 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58432.533 -58432.533 -58691.897 -58691.897 250.84775 250.84775 45230.565 45230.565 954.52452 954.52452 43000 -58438.05 -58438.05 -58696.679 -58696.679 250.13586 250.13586 45240.786 45240.786 -391.4897 -391.4897 Loop time of 311.959 on 1 procs for 1000 steps with 8000 atoms Performance: 0.277 ns/day, 86.655 hours/ns, 3.206 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.07 | 311.07 | 311.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22324 | 0.22324 | 0.22324 | 0.0 | 0.07 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.6021 | 0.6021 | 0.6021 | 0.0 | 0.19 Other | | 0.0609 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972393 ave 972393 max 972393 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94479e+06 ave 1.94479e+06 max 1.94479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944786 Ave neighs/atom = 243.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.338549819597, Press = 1.12736770669841 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58438.05 -58438.05 -58696.679 -58696.679 250.13586 250.13586 45240.786 45240.786 -391.4897 -391.4897 44000 -58432.052 -58432.052 -58697.157 -58697.157 256.39973 256.39973 45250.622 45250.622 -1198.6423 -1198.6423 Loop time of 310.495 on 1 procs for 1000 steps with 8000 atoms Performance: 0.278 ns/day, 86.249 hours/ns, 3.221 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 | 309.57 | 309.57 | 309.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.72076 | 0.72076 | 0.72076 | 0.0 | 0.23 Other | | 0.0805 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971681 ave 971681 max 971681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94336e+06 ave 1.94336e+06 max 1.94336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943362 Ave neighs/atom = 242.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.322491729128, Press = -0.306798218132936 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58432.052 -58432.052 -58697.157 -58697.157 256.39973 256.39973 45250.622 45250.622 -1198.6423 -1198.6423 45000 -58434.261 -58434.261 -58694.988 -58694.988 252.16543 252.16543 45200.131 45200.131 3754.8983 3754.8983 Loop time of 318.188 on 1 procs for 1000 steps with 8000 atoms Performance: 0.272 ns/day, 88.386 hours/ns, 3.143 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.49 | 317.49 | 317.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52905 | 0.52905 | 0.52905 | 0.0 | 0.17 Other | | 0.04048 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971188 ave 971188 max 971188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94238e+06 ave 1.94238e+06 max 1.94238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942376 Ave neighs/atom = 242.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.286522535262, Press = 0.679018222613523 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58434.261 -58434.261 -58694.988 -58694.988 252.16543 252.16543 45200.131 45200.131 3754.8983 3754.8983 46000 -58436.034 -58436.034 -58697.498 -58697.498 252.87791 252.87791 45253.157 45253.157 -1510.2205 -1510.2205 Loop time of 324.059 on 1 procs for 1000 steps with 8000 atoms Performance: 0.267 ns/day, 90.016 hours/ns, 3.086 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 | 323.39 | 323.39 | 323.39 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45927 | 0.45927 | 0.45927 | 0.0 | 0.14 Other | | 0.06059 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973236 ave 973236 max 973236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94647e+06 ave 1.94647e+06 max 1.94647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946472 Ave neighs/atom = 243.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272420700973, Press = 2.22956572397759 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58436.034 -58436.034 -58697.498 -58697.498 252.87791 252.87791 45253.157 45253.157 -1510.2205 -1510.2205 47000 -58431.835 -58431.835 -58692.941 -58692.941 252.5315 252.5315 45251.064 45251.064 -993.04246 -993.04246 Loop time of 385.456 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.071 hours/ns, 2.594 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 | 384.39 | 384.39 | 384.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.279 | 0.279 | 0.279 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.68697 | 0.68697 | 0.68697 | 0.0 | 0.18 Other | | 0.09992 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971008 ave 971008 max 971008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94202e+06 ave 1.94202e+06 max 1.94202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942016 Ave neighs/atom = 242.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273309892918, Press = -0.395358401667566 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58431.835 -58431.835 -58692.941 -58692.941 252.5315 252.5315 45251.064 45251.064 -993.04246 -993.04246 48000 -58432.053 -58432.053 -58691.756 -58691.756 251.17603 251.17603 45228.663 45228.663 1152.4784 1152.4784 Loop time of 389.765 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.268 hours/ns, 2.566 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.8 | 388.8 | 388.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.72308 | 0.72308 | 0.72308 | 0.0 | 0.19 Other | | 0.08885 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971368 ave 971368 max 971368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94274e+06 ave 1.94274e+06 max 1.94274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942736 Ave neighs/atom = 242.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.28396533554, Press = 0.745054298791549 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58432.053 -58432.053 -58691.756 -58691.756 251.17603 251.17603 45228.663 45228.663 1152.4784 1152.4784 49000 -58433.058 -58433.058 -58693.004 -58693.004 251.40961 251.40961 45245.098 45245.098 -483.70246 -483.70246 Loop time of 360.018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.240 ns/day, 100.005 hours/ns, 2.778 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.11 | 359.11 | 359.11 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14329 | 0.14329 | 0.14329 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.7068 | 0.7068 | 0.7068 | 0.0 | 0.20 Other | | 0.05988 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972412 ave 972412 max 972412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94482e+06 ave 1.94482e+06 max 1.94482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944824 Ave neighs/atom = 243.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.311196795683, Press = 0.992742426538697 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58433.058 -58433.058 -58693.004 -58693.004 251.40961 251.40961 45245.098 45245.098 -483.70246 -483.70246 50000 -58428.812 -58428.812 -58691.841 -58691.841 254.39142 254.39142 45247.518 45247.518 -565.80455 -565.80455 Loop time of 343.834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.251 ns/day, 95.509 hours/ns, 2.908 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.95 | 342.95 | 342.95 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23004 | 0.23004 | 0.23004 | 0.0 | 0.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.57251 | 0.57251 | 0.57251 | 0.0 | 0.17 Other | | 0.07981 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971668 ave 971668 max 971668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94334e+06 ave 1.94334e+06 max 1.94334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943336 Ave neighs/atom = 242.917 Neighbor list builds = 0 Dangerous builds = 0 45239.6578970123 LAMMPS calculation completed