LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47175.6291336593 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47175.629 47175.629 3899.0518 3899.0518 1000 -13798.557 -13798.557 -13976.153 -13976.153 343.57211 343.57211 47945.158 47945.158 1371.6235 1371.6235 Loop time of 121.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.691 hours/ns, 8.245 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.96 | 120.96 | 120.96 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.05 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.24685 | 0.24685 | 0.24685 | 0.0 | 0.20 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13798.557 -13798.557 -13976.153 -13976.153 343.57211 343.57211 47945.158 47945.158 1371.6235 1371.6235 2000 -13814.94 -13814.94 -13986.425 -13986.425 331.74912 331.74912 47952.985 47952.985 22.195347 22.195347 Loop time of 132.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.809 hours/ns, 7.547 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.21 | 132.21 | 132.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05864 | 0.05864 | 0.05864 | 0.0 | 0.04 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.22033 | 0.22033 | 0.22033 | 0.0 | 0.17 Other | | 0.01891 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530216.0 ave 530216 max 530216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530216 Ave neighs/atom = 132.55400 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13835.598 -13835.598 -13997.575 -13997.575 313.35597 313.35597 47866.087 47866.087 967.05975 967.05975 3000 -13829.452 -13829.452 -13994.57 -13994.57 319.43158 319.43158 47924.159 47924.159 -113.66173 -113.66173 Loop time of 132.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.816 hours/ns, 7.545 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.28 | 132.28 | 132.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039142 | 0.039142 | 0.039142 | 0.0 | 0.03 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.19915 | 0.19915 | 0.19915 | 0.0 | 0.15 Other | | 0.0192 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530912.0 ave 530912 max 530912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530912 Ave neighs/atom = 132.72800 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13829.452 -13829.452 -13994.57 -13994.57 319.43158 319.43158 47924.159 47924.159 -113.66173 -113.66173 4000 -13833.93 -13833.93 -13995.71 -13995.71 312.97424 312.97424 47900.346 47900.346 222.31966 222.31966 Loop time of 132.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.727 hours/ns, 7.563 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.96 | 131.96 | 131.96 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059136 | 0.059136 | 0.059136 | 0.0 | 0.04 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.18272 | 0.18272 | 0.18272 | 0.0 | 0.14 Other | | 0.01966 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530144.0 ave 530144 max 530144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530144 Ave neighs/atom = 132.53600 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13833.93 -13833.93 -13995.71 -13995.71 312.97424 312.97424 47900.346 47900.346 222.31966 222.31966 5000 -13832.262 -13832.262 -13995.642 -13995.642 316.07049 316.07049 47899.815 47899.815 306.4292 306.4292 Loop time of 133.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.976 hours/ns, 7.512 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.83 | 132.83 | 132.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059854 | 0.059854 | 0.059854 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18429 | 0.18429 | 0.18429 | 0.0 | 0.14 Other | | 0.03931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530164.0 ave 530164 max 530164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530164 Ave neighs/atom = 132.54100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.937703579791, Press = 544.708117745 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13832.262 -13832.262 -13995.642 -13995.642 316.07049 316.07049 47899.815 47899.815 306.4292 306.4292 6000 -13831.798 -13831.798 -13994.477 -13994.477 314.7122 314.7122 47892.89 47892.89 523.92813 523.92813 Loop time of 129.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.104 hours/ns, 7.694 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.7 | 129.7 | 129.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039119 | 0.039119 | 0.039119 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.21208 | 0.21208 | 0.21208 | 0.0 | 0.16 Other | | 0.0193 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530122.0 ave 530122 max 530122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530122 Ave neighs/atom = 132.53050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.594403623035, Press = 84.6935322622601 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13831.798 -13831.798 -13994.477 -13994.477 314.7122 314.7122 47892.89 47892.89 523.92813 523.92813 7000 -13832.926 -13832.926 -13996.671 -13996.671 316.77502 316.77502 47911.871 47911.871 -127.9565 -127.9565 Loop time of 130.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.142 hours/ns, 7.686 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.77 | 129.77 | 129.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059139 | 0.059139 | 0.059139 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25688 | 0.25688 | 0.25688 | 0.0 | 0.20 Other | | 0.01944 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529798.0 ave 529798 max 529798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529798 Ave neighs/atom = 132.44950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.240209786089, Press = 46.9793294031226 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13832.926 -13832.926 -13996.671 -13996.671 316.77502 316.77502 47911.871 47911.871 -127.9565 -127.9565 8000 -13830.939 -13830.939 -13994.663 -13994.663 316.73527 316.73527 47927.671 47927.671 -245.34145 -245.34145 Loop time of 132.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.720 hours/ns, 7.565 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.87 | 131.87 | 131.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099527 | 0.099527 | 0.099527 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.20736 | 0.20736 | 0.20736 | 0.0 | 0.16 Other | | 0.01927 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529968.0 ave 529968 max 529968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529968 Ave neighs/atom = 132.49200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933344257099, Press = 22.7474492329693 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13830.939 -13830.939 -13994.663 -13994.663 316.73527 316.73527 47927.671 47927.671 -245.34145 -245.34145 9000 -13836.808 -13836.808 -13996.286 -13996.286 308.5222 308.5222 47913.868 47913.868 -216.58225 -216.58225 Loop time of 132.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.696 hours/ns, 7.570 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.77 | 131.77 | 131.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2477 | 0.2477 | 0.2477 | 0.0 | 0.19 Other | | 0.04937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530252.0 ave 530252 max 530252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530252 Ave neighs/atom = 132.56300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.656550259131, Press = 10.9000528281581 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13836.808 -13836.808 -13996.286 -13996.286 308.5222 308.5222 47913.868 47913.868 -216.58225 -216.58225 10000 -13829.918 -13829.918 -13991.886 -13991.886 313.33839 313.33839 47913.783 47913.783 270.43827 270.43827 Loop time of 129.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.965 hours/ns, 7.724 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.25 | 129.25 | 129.25 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039203 | 0.039203 | 0.039203 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16746 | 0.16746 | 0.16746 | 0.0 | 0.13 Other | | 0.01947 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530322.0 ave 530322 max 530322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530322 Ave neighs/atom = 132.58050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.410752694233, Press = 10.1457514555716 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13829.918 -13829.918 -13991.886 -13991.886 313.33839 313.33839 47913.783 47913.783 270.43827 270.43827 11000 -13832.409 -13832.409 -13993.821 -13993.821 312.26405 312.26405 47918.595 47918.595 -34.313311 -34.313311 Loop time of 133.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.106 hours/ns, 7.486 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.3 | 133.3 | 133.3 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038792 | 0.038792 | 0.038792 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.22658 | 0.22658 | 0.22658 | 0.0 | 0.17 Other | | 0.01922 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529862.0 ave 529862 max 529862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529862 Ave neighs/atom = 132.46550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.529974659805, Press = 8.4127352964652 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13832.409 -13832.409 -13993.821 -13993.821 312.26405 312.26405 47918.595 47918.595 -34.313311 -34.313311 12000 -13828.474 -13828.474 -13993.519 -13993.519 319.29133 319.29133 47942.894 47942.894 -550.27915 -550.27915 Loop time of 131.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.554 hours/ns, 7.599 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.29 | 131.29 | 131.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06065 | 0.06065 | 0.06065 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.2275 | 0.2275 | 0.2275 | 0.0 | 0.17 Other | | 0.01966 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529922.0 ave 529922 max 529922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529922 Ave neighs/atom = 132.48050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744704904948, Press = 9.00590216898301 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13828.474 -13828.474 -13993.519 -13993.519 319.29133 319.29133 47942.894 47942.894 -550.27915 -550.27915 13000 -13833.818 -13833.818 -13994.76 -13994.76 311.35225 311.35225 47932.002 47932.002 -466.27658 -466.27658 Loop time of 132.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.899 hours/ns, 7.528 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.56 | 132.56 | 132.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039193 | 0.039193 | 0.039193 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.19711 | 0.19711 | 0.19711 | 0.0 | 0.15 Other | | 0.03936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530012.0 ave 530012 max 530012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530012 Ave neighs/atom = 132.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883565501459, Press = 7.09251210467971 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13833.818 -13833.818 -13994.76 -13994.76 311.35225 311.35225 47932.002 47932.002 -466.27658 -466.27658 14000 -13831.688 -13831.688 -13992.951 -13992.951 311.97492 311.97492 47943.89 47943.89 -609.00893 -609.00893 Loop time of 128.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.667 hours/ns, 7.788 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.12 | 128.12 | 128.12 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038533 | 0.038533 | 0.038533 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.20474 | 0.20474 | 0.20474 | 0.0 | 0.16 Other | | 0.03908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529924.0 ave 529924 max 529924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529924 Ave neighs/atom = 132.48100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010934265349, Press = 7.55150317497565 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13831.688 -13831.688 -13992.951 -13992.951 311.97492 311.97492 47943.89 47943.89 -609.00893 -609.00893 15000 -13832.018 -13832.018 -13991.689 -13991.689 308.8947 308.8947 47952.639 47952.639 -788.30697 -788.30697 Loop time of 130.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.357 hours/ns, 7.640 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.62 | 130.62 | 130.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039133 | 0.039133 | 0.039133 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18775 | 0.18775 | 0.18775 | 0.0 | 0.14 Other | | 0.03946 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529710.0 ave 529710 max 529710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529710 Ave neighs/atom = 132.42750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.030338502342, Press = 8.3548071628285 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13832.018 -13832.018 -13991.689 -13991.689 308.8947 308.8947 47952.639 47952.639 -788.30697 -788.30697 16000 -13832.522 -13832.522 -13991.664 -13991.664 307.87216 307.87216 47958.99 47958.99 -959.502 -959.502 Loop time of 122.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.006 hours/ns, 8.169 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.1 | 122.1 | 122.1 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 0.03 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.25845 | 0.25845 | 0.25845 | 0.0 | 0.21 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529496.0 ave 529496 max 529496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529496 Ave neighs/atom = 132.37400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.135610772968, Press = 8.14983087852525 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13832.522 -13832.522 -13991.664 -13991.664 307.87216 307.87216 47958.99 47958.99 -959.502 -959.502 17000 -13832.83 -13832.83 -13996.294 -13996.294 316.23125 316.23125 47945.142 47945.142 -918.8499 -918.8499 Loop time of 119.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.299 hours/ns, 8.342 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.56 | 119.56 | 119.56 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05041 | 0.05041 | 0.05041 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.2446 | 0.2446 | 0.2446 | 0.0 | 0.20 Other | | 0.0195 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529316.0 ave 529316 max 529316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529316 Ave neighs/atom = 132.32900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.084372183585, Press = 5.73241791353917 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13832.83 -13832.83 -13996.294 -13996.294 316.23125 316.23125 47945.142 47945.142 -918.8499 -918.8499 18000 -13834.76 -13834.76 -13995.042 -13995.042 310.07777 310.07777 47927.242 47927.242 -417.43972 -417.43972 Loop time of 119.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.070 hours/ns, 8.400 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.82 | 118.82 | 118.82 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042198 | 0.042198 | 0.042198 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.16773 | 0.16773 | 0.16773 | 0.0 | 0.14 Other | | 0.01936 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529872.0 ave 529872 max 529872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529872 Ave neighs/atom = 132.46800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.101446575057, Press = 3.34355754500125 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13834.76 -13834.76 -13995.042 -13995.042 310.07777 310.07777 47927.242 47927.242 -417.43972 -417.43972 19000 -13836.177 -13836.177 -13994.115 -13994.115 305.54164 305.54164 47918.26 47918.26 -180.24886 -180.24886 Loop time of 119.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.217 hours/ns, 8.362 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.34 | 119.34 | 119.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.186 | 0.186 | 0.186 | 0.0 | 0.16 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530010.0 ave 530010 max 530010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530010 Ave neighs/atom = 132.50250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096305409798, Press = 3.45114598147387 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13836.177 -13836.177 -13994.115 -13994.115 305.54164 305.54164 47918.26 47918.26 -180.24886 -180.24886 20000 -13832.466 -13832.466 -13993.594 -13993.594 311.71249 311.71249 47955.006 47955.006 -970.47028 -970.47028 Loop time of 119.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.057 hours/ns, 8.403 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.74 | 118.74 | 118.74 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039002 | 0.039002 | 0.039002 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18622 | 0.18622 | 0.18622 | 0.0 | 0.16 Other | | 0.03937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529824.0 ave 529824 max 529824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529824 Ave neighs/atom = 132.45600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.085957657694, Press = 3.73153050869465 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13832.466 -13832.466 -13993.594 -13993.594 311.71249 311.71249 47955.006 47955.006 -970.47028 -970.47028 21000 -13839.117 -13839.117 -13999.004 -13999.004 309.31122 309.31122 48008.353 48008.353 -2868.7046 -2868.7046 Loop time of 114.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.940 hours/ns, 8.697 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.76 | 114.76 | 114.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038712 | 0.038712 | 0.038712 | 0.0 | 0.03 Output | 7.15e-05 | 7.15e-05 | 7.15e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.15 Other | | 0.01953 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529774.0 ave 529774 max 529774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529774 Ave neighs/atom = 132.44350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.056171988543, Press = 4.05891300948088 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13839.117 -13839.117 -13999.004 -13999.004 309.31122 309.31122 48008.353 48008.353 -2868.7046 -2868.7046 22000 -13829.362 -13829.362 -13990.047 -13990.047 310.85541 310.85541 47979.512 47979.512 -1252.8889 -1252.8889 Loop time of 118.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.887 hours/ns, 8.446 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.17 | 118.17 | 118.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038855 | 0.038855 | 0.038855 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16729 | 0.16729 | 0.16729 | 0.0 | 0.14 Other | | 0.02062 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529724.0 ave 529724 max 529724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529724 Ave neighs/atom = 132.43100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.992429692327, Press = 3.06533429747023 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13829.362 -13829.362 -13990.047 -13990.047 310.85541 310.85541 47979.512 47979.512 -1252.8889 -1252.8889 23000 -13829.53 -13829.53 -13992.796 -13992.796 315.84892 315.84892 47955.353 47955.353 -893.20969 -893.20969 Loop time of 117.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.651 hours/ns, 8.508 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.28 | 117.28 | 117.28 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039052 | 0.039052 | 0.039052 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.20723 | 0.20723 | 0.20723 | 0.0 | 0.18 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529216.0 ave 529216 max 529216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529216 Ave neighs/atom = 132.30400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.045478199224, Press = 2.48899898459168 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13829.53 -13829.53 -13992.796 -13992.796 315.84892 315.84892 47955.353 47955.353 -893.20969 -893.20969 24000 -13828.57 -13828.57 -13990.586 -13990.586 313.43219 313.43219 47944.33 47944.33 -354.00773 -354.00773 Loop time of 119.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.260 hours/ns, 8.352 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.45 | 119.45 | 119.45 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039269 | 0.039269 | 0.039269 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22576 | 0.22576 | 0.22576 | 0.0 | 0.19 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529490.0 ave 529490 max 529490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529490 Ave neighs/atom = 132.37250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.108771145546, Press = 2.9157381812526 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13828.57 -13828.57 -13990.586 -13990.586 313.43219 313.43219 47944.33 47944.33 -354.00773 -354.00773 25000 -13836.45 -13836.45 -13996.029 -13996.029 308.71537 308.71537 47930.083 47930.083 -584.53869 -584.53869 Loop time of 122.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.016 hours/ns, 8.166 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.16 | 122.16 | 122.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080212 | 0.080212 | 0.080212 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.19264 | 0.19264 | 0.19264 | 0.0 | 0.16 Other | | 0.01954 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529530.0 ave 529530 max 529530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529530 Ave neighs/atom = 132.38250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098335117826, Press = 2.36727542466798 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13836.45 -13836.45 -13996.029 -13996.029 308.71537 308.71537 47930.083 47930.083 -584.53869 -584.53869 26000 -13830.522 -13830.522 -13992.548 -13992.548 313.44953 313.44953 47984.289 47984.289 -1587.2676 -1587.2676 Loop time of 120.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.582 hours/ns, 8.272 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.63 | 120.63 | 120.63 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059527 | 0.059527 | 0.059527 | 0.0 | 0.05 Output | 5.73e-05 | 5.73e-05 | 5.73e-05 | 0.0 | 0.00 Modify | 0.18808 | 0.18808 | 0.18808 | 0.0 | 0.16 Other | | 0.01934 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530208.0 ave 530208 max 530208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530208 Ave neighs/atom = 132.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04576367223, Press = 2.73908254712637 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13830.522 -13830.522 -13992.548 -13992.548 313.44953 313.44953 47984.289 47984.289 -1587.2676 -1587.2676 27000 -13830.455 -13830.455 -13994.063 -13994.063 316.51079 316.51079 47977.378 47977.378 -1575.4058 -1575.4058 Loop time of 118.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.027 hours/ns, 8.411 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.65 | 118.65 | 118.65 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039362 | 0.039362 | 0.039362 | 0.0 | 0.03 Output | 5.51e-05 | 5.51e-05 | 5.51e-05 | 0.0 | 0.00 Modify | 0.18647 | 0.18647 | 0.18647 | 0.0 | 0.16 Other | | 0.01934 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529618.0 ave 529618 max 529618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529618 Ave neighs/atom = 132.40450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.034951203521, Press = 2.20782976122877 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13830.455 -13830.455 -13994.063 -13994.063 316.51079 316.51079 47977.378 47977.378 -1575.4058 -1575.4058 28000 -13832.871 -13832.871 -13993.041 -13993.041 309.85964 309.85964 47958.141 47958.141 -992.92062 -992.92062 Loop time of 120.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.586 hours/ns, 8.271 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.67 | 120.67 | 120.67 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039256 | 0.039256 | 0.039256 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.17505 | 0.17505 | 0.17505 | 0.0 | 0.14 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529400.0 ave 529400 max 529400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529400 Ave neighs/atom = 132.35000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127643460492, Press = 2.11434016933265 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13832.871 -13832.871 -13993.041 -13993.041 309.85964 309.85964 47958.141 47958.141 -992.92062 -992.92062 29000 -13831.749 -13831.749 -13992.457 -13992.457 310.90014 310.90014 47967.567 47967.567 -1174.0987 -1174.0987 Loop time of 122.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.090 hours/ns, 8.148 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.5 | 122.5 | 122.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03936 | 0.03936 | 0.03936 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.14 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529394.0 ave 529394 max 529394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529394 Ave neighs/atom = 132.34850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.116841493266, Press = 2.18347364299128 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13831.749 -13831.749 -13992.457 -13992.457 310.90014 310.90014 47967.567 47967.567 -1174.0987 -1174.0987 30000 -13832.812 -13832.812 -13994.308 -13994.308 312.42541 312.42541 47971.745 47971.745 -1445.5012 -1445.5012 Loop time of 118.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.972 hours/ns, 8.425 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.43 | 118.43 | 118.43 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039051 | 0.039051 | 0.039051 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.21041 | 0.21041 | 0.21041 | 0.0 | 0.18 Other | | 0.01939 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529574.0 ave 529574 max 529574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529574 Ave neighs/atom = 132.39350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080207146916, Press = 1.58735899357389 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13832.812 -13832.812 -13994.308 -13994.308 312.42541 312.42541 47971.745 47971.745 -1445.5012 -1445.5012 31000 -13832.145 -13832.145 -13991.551 -13991.551 308.3816 308.3816 48007.178 48007.178 -2119.2621 -2119.2621 Loop time of 119.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.283 hours/ns, 8.346 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.57 | 119.57 | 119.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039218 | 0.039218 | 0.039218 | 0.0 | 0.03 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.18753 | 0.18753 | 0.18753 | 0.0 | 0.16 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529912.0 ave 529912 max 529912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529912 Ave neighs/atom = 132.47800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020278692655, Press = 2.50166476506375 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13832.145 -13832.145 -13991.551 -13991.551 308.3816 308.3816 48007.178 48007.178 -2119.2621 -2119.2621 32000 -13836.311 -13836.311 -13995.576 -13995.576 308.10963 308.10963 47970.85 47970.85 -1549.3378 -1549.3378 Loop time of 117.101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.528 hours/ns, 8.540 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.86 | 116.86 | 116.86 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038595 | 0.038595 | 0.038595 | 0.0 | 0.03 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18738 | 0.18738 | 0.18738 | 0.0 | 0.16 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529278.0 ave 529278 max 529278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529278 Ave neighs/atom = 132.31950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026821183733, Press = 2.11046973567329 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13836.311 -13836.311 -13995.576 -13995.576 308.10963 308.10963 47970.85 47970.85 -1549.3378 -1549.3378 33000 -13828.007 -13828.007 -13990.315 -13990.315 313.99462 313.99462 47952.397 47952.397 -513.48993 -513.48993 Loop time of 120.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.543 hours/ns, 8.281 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.49 | 120.49 | 120.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059243 | 0.059243 | 0.059243 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18728 | 0.18728 | 0.18728 | 0.0 | 0.16 Other | | 0.01939 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529602.0 ave 529602 max 529602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529602 Ave neighs/atom = 132.40050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011242719438, Press = 1.90089609761656 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13828.007 -13828.007 -13990.315 -13990.315 313.99462 313.99462 47952.397 47952.397 -513.48993 -513.48993 34000 -13834.07 -13834.07 -13994.704 -13994.704 310.75755 310.75755 47926.429 47926.429 -336.79825 -336.79825 Loop time of 120.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.528 hours/ns, 8.285 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.46 | 120.46 | 120.46 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058869 | 0.058869 | 0.058869 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 0.14 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529564.0 ave 529564 max 529564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529564 Ave neighs/atom = 132.39100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05925900352, Press = 1.55585829143305 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13834.07 -13834.07 -13994.704 -13994.704 310.75755 310.75755 47926.429 47926.429 -336.79825 -336.79825 35000 -13830.033 -13830.033 -13993.489 -13993.489 316.21553 316.21553 47954.065 47954.065 -860.95228 -860.95228 Loop time of 120.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.369 hours/ns, 8.324 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.8 | 119.8 | 119.8 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079509 | 0.079509 | 0.079509 | 0.0 | 0.07 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.22844 | 0.22844 | 0.22844 | 0.0 | 0.19 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530140.0 ave 530140 max 530140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530140 Ave neighs/atom = 132.53500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.091227035993, Press = 1.8779762544635 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13830.033 -13830.033 -13993.489 -13993.489 316.21553 316.21553 47954.065 47954.065 -860.95228 -860.95228 36000 -13833.151 -13833.151 -13991.574 -13991.574 306.48011 306.48011 48003.934 48003.934 -2111.0281 -2111.0281 Loop time of 122.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.048 hours/ns, 8.158 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.29 | 122.29 | 122.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059271 | 0.059271 | 0.059271 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.20615 | 0.20615 | 0.20615 | 0.0 | 0.17 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529532.0 ave 529532 max 529532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529532 Ave neighs/atom = 132.38300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127592242895, Press = 2.01864389883646 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13833.151 -13833.151 -13991.574 -13991.574 306.48011 306.48011 48003.934 48003.934 -2111.0281 -2111.0281 37000 -13829.994 -13829.994 -13992.673 -13992.673 314.71427 314.71427 48002.122 48002.122 -2015.6866 -2015.6866 Loop time of 122.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.991 hours/ns, 8.172 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.12 | 122.12 | 122.12 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038815 | 0.038815 | 0.038815 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18759 | 0.18759 | 0.18759 | 0.0 | 0.15 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529122.0 ave 529122 max 529122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529122 Ave neighs/atom = 132.28050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.14694420385, Press = 1.87725222638729 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13829.994 -13829.994 -13992.673 -13992.673 314.71427 314.71427 48002.122 48002.122 -2015.6866 -2015.6866 38000 -13833.643 -13833.643 -13994.987 -13994.987 312.13143 312.13143 47947.87 47947.87 -848.65709 -848.65709 Loop time of 121.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.815 hours/ns, 8.215 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.47 | 121.47 | 121.47 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038823 | 0.038823 | 0.038823 | 0.0 | 0.03 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.20681 | 0.20681 | 0.20681 | 0.0 | 0.17 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529192.0 ave 529192 max 529192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529192 Ave neighs/atom = 132.29800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205823881875, Press = 1.63144782019295 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13833.643 -13833.643 -13994.987 -13994.987 312.13143 312.13143 47947.87 47947.87 -848.65709 -848.65709 39000 -13825.758 -13825.758 -13993.653 -13993.653 324.80342 324.80342 47955.354 47955.354 -775.25092 -775.25092 Loop time of 116.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.424 hours/ns, 8.567 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.5 | 116.5 | 116.5 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039501 | 0.039501 | 0.039501 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16658 | 0.16658 | 0.16658 | 0.0 | 0.14 Other | | 0.01936 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529818.0 ave 529818 max 529818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529818 Ave neighs/atom = 132.45450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.236351123867, Press = 1.57321806293932 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13825.758 -13825.758 -13993.653 -13993.653 324.80342 324.80342 47955.354 47955.354 -775.25092 -775.25092 40000 -13835.365 -13835.365 -13994.686 -13994.686 308.21669 308.21669 47931.245 47931.245 -468.52987 -468.52987 Loop time of 107.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.772 hours/ns, 9.330 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.95 | 106.95 | 106.95 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038631 | 0.038631 | 0.038631 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16616 | 0.16616 | 0.16616 | 0.0 | 0.16 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529788.0 ave 529788 max 529788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529788 Ave neighs/atom = 132.44700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253632618244, Press = 1.29229286716468 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13835.365 -13835.365 -13994.686 -13994.686 308.21669 308.21669 47931.245 47931.245 -468.52987 -468.52987 41000 -13830.99 -13830.99 -13992.517 -13992.517 312.48522 312.48522 47986.469 47986.469 -1625.0895 -1625.0895 Loop time of 109.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.429 hours/ns, 9.129 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.29 | 109.29 | 109.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038823 | 0.038823 | 0.038823 | 0.0 | 0.04 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.19218 | 0.19218 | 0.19218 | 0.0 | 0.18 Other | | 0.01953 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530200.0 ave 530200 max 530200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530200 Ave neighs/atom = 132.55000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.233413438318, Press = 0.844904456558284 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13830.99 -13830.99 -13992.517 -13992.517 312.48522 312.48522 47986.469 47986.469 -1625.0895 -1625.0895 42000 -13835.509 -13835.509 -13995.503 -13995.503 309.52085 309.52085 47999.935 47999.935 -2253.2893 -2253.2893 Loop time of 109.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.430 hours/ns, 9.128 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.3 | 109.3 | 109.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038661 | 0.038661 | 0.038661 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18865 | 0.18865 | 0.18865 | 0.0 | 0.17 Other | | 0.01942 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529674.0 ave 529674 max 529674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529674 Ave neighs/atom = 132.41850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.210531600835, Press = 0.534350835686379 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13835.509 -13835.509 -13995.503 -13995.503 309.52085 309.52085 47999.935 47999.935 -2253.2893 -2253.2893 43000 -13830.527 -13830.527 -13994.296 -13994.296 316.82145 316.82145 47987.099 47987.099 -1780.86 -1780.86 Loop time of 109.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.542 hours/ns, 9.095 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.7 | 109.7 | 109.7 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065459 | 0.065459 | 0.065459 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1675 | 0.1675 | 0.1675 | 0.0 | 0.15 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529794.0 ave 529794 max 529794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529794 Ave neighs/atom = 132.44850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201066716208, Press = 0.573690875336757 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13830.527 -13830.527 -13994.296 -13994.296 316.82145 316.82145 47987.099 47987.099 -1780.86 -1780.86 44000 -13837.838 -13837.838 -13998.452 -13998.452 310.71871 310.71871 47942.469 47942.469 -1120.1788 -1120.1788 Loop time of 112.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.149 hours/ns, 8.918 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.82 | 111.82 | 111.82 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03906 | 0.03906 | 0.03906 | 0.0 | 0.03 Output | 7.14e-05 | 7.14e-05 | 7.14e-05 | 0.0 | 0.00 Modify | 0.21739 | 0.21739 | 0.21739 | 0.0 | 0.19 Other | | 0.05924 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529616.0 ave 529616 max 529616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529616 Ave neighs/atom = 132.40400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15732766241, Press = 0.760414826009477 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13837.838 -13837.838 -13998.452 -13998.452 310.71871 310.71871 47942.469 47942.469 -1120.1788 -1120.1788 45000 -13830.614 -13830.614 -13991.02 -13991.02 310.31717 310.31717 47954.531 47954.531 -708.30466 -708.30466 Loop time of 110.101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.584 hours/ns, 9.083 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.86 | 109.86 | 109.86 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039091 | 0.039091 | 0.039091 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18098 | 0.18098 | 0.18098 | 0.0 | 0.16 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530164.0 ave 530164 max 530164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530164 Ave neighs/atom = 132.54100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121367682183, Press = 1.08970016975292 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13830.614 -13830.614 -13991.02 -13991.02 310.31717 310.31717 47954.531 47954.531 -708.30466 -708.30466 46000 -13836.018 -13836.018 -13995.822 -13995.822 309.15201 309.15201 47956.1 47956.1 -1250.945 -1250.945 Loop time of 110.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.657 hours/ns, 9.061 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.12 | 110.12 | 110.12 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038878 | | 0.0 | 0.00 Comm | 0.039529 | 0.039529 | 0.039529 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18843 | 0.18843 | 0.18843 | 0.0 | 0.17 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533230.0 ave 533230 max 533230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533230 Ave neighs/atom = 133.30750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481504015642, Press = -0.553394775324019 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13894.74 -13894.74 -14027.516 -14027.516 256.86443 256.86443 47781.308 47781.308 -302.50194 -302.50194 47000 -13899.56 -13899.56 -14028.922 -14028.922 250.26055 250.26055 47774.666 47774.666 -367.56696 -367.56696 Loop time of 108.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.238 hours/ns, 9.186 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.61 | 108.61 | 108.61 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041872 | 0.041872 | 0.041872 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 0.17 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533192.0 ave 533192 max 533192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533192 Ave neighs/atom = 133.29800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435575633019, Press = 0.422422833846221 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13899.56 -13899.56 -14028.922 -14028.922 250.26055 250.26055 47774.666 47774.666 -367.56696 -367.56696 48000 -13897.482 -13897.482 -14027.961 -14027.961 252.42236 252.42236 47680.382 47680.382 2126.9705 2126.9705 Loop time of 104.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.036 hours/ns, 9.567 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.31 | 104.31 | 104.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039133 | 0.039133 | 0.039133 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.16 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533146.0 ave 533146 max 533146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533146 Ave neighs/atom = 133.28650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.426795647364, Press = -1.09356278556384 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13897.482 -13897.482 -14027.961 -14027.961 252.42236 252.42236 47680.382 47680.382 2126.9705 2126.9705 49000 -13896.923 -13896.923 -14025.993 -14025.993 249.69498 249.69498 47839.015 47839.015 -1750.3819 -1750.3819 Loop time of 101.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.133 hours/ns, 9.874 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.06 | 101.06 | 101.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03922 | 0.03922 | 0.03922 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.16 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533426.0 ave 533426 max 533426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533426 Ave neighs/atom = 133.35650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429383888121, Press = -0.314325118816562 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13896.923 -13896.923 -14025.993 -14025.993 249.69498 249.69498 47839.015 47839.015 -1750.3819 -1750.3819 50000 -13896.521 -13896.521 -14026.872 -14026.872 252.17253 252.17253 47726.52 47726.52 1039.3682 1039.3682 Loop time of 100.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.978 hours/ns, 9.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.5 | 100.5 | 100.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039118 | 0.039118 | 0.039118 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.16 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532696.0 ave 532696 max 532696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532696 Ave neighs/atom = 133.17400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.439330627001, Press = 0.292281259202114 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13896.521 -13896.521 -14026.872 -14026.872 252.17253 252.17253 47726.52 47726.52 1039.3682 1039.3682 51000 -13894.564 -13894.564 -14027.114 -14027.114 256.42751 256.42751 47798.261 47798.261 -732.08977 -732.08977 Loop time of 101.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.226 hours/ns, 9.841 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.39 | 101.39 | 101.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.04 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.16 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533224.0 ave 533224 max 533224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533224 Ave neighs/atom = 133.30600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430202618792, Press = -0.6708141661252 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13894.564 -13894.564 -14027.114 -14027.114 256.42751 256.42751 47798.261 47798.261 -732.08977 -732.08977 52000 -13895.905 -13895.905 -14029.034 -14029.034 257.54584 257.54584 47765.703 47765.703 -77.905867 -77.905867 Loop time of 101.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.307 hours/ns, 9.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.68 | 101.68 | 101.68 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 0.04 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.16684 | 0.16684 | 0.16684 | 0.0 | 0.16 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533014.0 ave 533014 max 533014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533014 Ave neighs/atom = 133.25350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.40782468183, Press = 0.0981777419737394 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13895.905 -13895.905 -14029.034 -14029.034 257.54584 257.54584 47765.703 47765.703 -77.905867 -77.905867 53000 -13894.659 -13894.659 -14025.196 -14025.196 252.53113 252.53113 47761.602 47761.602 324.53408 324.53408 Loop time of 101.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.256 hours/ns, 9.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.5 | 101.5 | 101.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16617 | 0.16617 | 0.16617 | 0.0 | 0.16 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533286.0 ave 533286 max 533286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533286 Ave neighs/atom = 133.32150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418311430408, Press = -1.38309573126281 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13894.659 -13894.659 -14025.196 -14025.196 252.53113 252.53113 47761.602 47761.602 324.53408 324.53408 54000 -13892.927 -13892.927 -14024.38 -14024.38 254.30495 254.30495 47814.013 47814.013 -885.58406 -885.58406 Loop time of 101.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.189 hours/ns, 9.854 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.26 | 101.26 | 101.26 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039166 | 0.039166 | 0.039166 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.16 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532874.0 ave 532874 max 532874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532874 Ave neighs/atom = 133.21850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421297534881, Press = 0.373029308362731 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13892.927 -13892.927 -14024.38 -14024.38 254.30495 254.30495 47814.013 47814.013 -885.58406 -885.58406 55000 -13894.627 -13894.627 -14026.258 -14026.258 254.64855 254.64855 47709.724 47709.724 1564.6494 1564.6494 Loop time of 97.0877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.969 hours/ns, 10.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.867 | 96.867 | 96.867 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039389 | 0.039389 | 0.039389 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.17 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532844.0 ave 532844 max 532844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532844 Ave neighs/atom = 133.21100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456216202226, Press = -0.332628510490694 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13894.627 -13894.627 -14026.258 -14026.258 254.64855 254.64855 47709.724 47709.724 1564.6494 1564.6494 56000 -13895.359 -13895.359 -14025.974 -14025.974 252.68407 252.68407 47823.584 47823.584 -1344.2611 -1344.2611 Loop time of 97.8205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.172 hours/ns, 10.223 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.601 | 97.601 | 97.601 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.17 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533176.0 ave 533176 max 533176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533176 Ave neighs/atom = 133.29400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.450888401652, Press = -0.301326201907514 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13895.359 -13895.359 -14025.974 -14025.974 252.68407 252.68407 47823.584 47823.584 -1344.2611 -1344.2611 57000 -13892.517 -13892.517 -14023.496 -14023.496 253.38774 253.38774 47751.631 47751.631 730.45137 730.45137 Loop time of 97.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.982 hours/ns, 10.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.915 | 96.915 | 96.915 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.17 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532616.0 ave 532616 max 532616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532616 Ave neighs/atom = 133.15400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44510409507, Press = 0.189603951184661 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13892.517 -13892.517 -14023.496 -14023.496 253.38774 253.38774 47751.631 47751.631 730.45137 730.45137 58000 -13894.821 -13894.821 -14026.061 -14026.061 253.89188 253.89188 47791.722 47791.722 -469.01719 -469.01719 Loop time of 98.3194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.311 hours/ns, 10.171 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.099 | 98.099 | 98.099 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038266 | 0.038266 | 0.038266 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.17 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532934.0 ave 532934 max 532934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532934 Ave neighs/atom = 133.23350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.419918595263, Press = -0.333768727724648 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13894.821 -13894.821 -14026.061 -14026.061 253.89188 253.89188 47791.722 47791.722 -469.01719 -469.01719 59000 -13897.555 -13897.555 -14028.394 -14028.394 253.11617 253.11617 47762.147 47762.147 11.541542 11.541542 Loop time of 98.2664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.296 hours/ns, 10.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.047 | 98.047 | 98.047 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038144 | 0.038144 | 0.038144 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.17 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532754.0 ave 532754 max 532754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532754 Ave neighs/atom = 133.18850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393437645916, Press = 0.0459575853748715 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13897.555 -13897.555 -14028.394 -14028.394 253.11617 253.11617 47762.147 47762.147 11.541542 11.541542 60000 -13893.654 -13893.654 -14025.797 -14025.797 255.64057 255.64057 47763.555 47763.555 263.00283 263.00283 Loop time of 98.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.246 hours/ns, 10.195 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.866 | 97.866 | 97.866 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03838 | 0.03838 | 0.03838 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16261 | 0.16261 | 0.16261 | 0.0 | 0.17 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533168.0 ave 533168 max 533168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533168 Ave neighs/atom = 133.29200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381687862342, Press = -0.529947459682833 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13893.654 -13893.654 -14025.797 -14025.797 255.64057 255.64057 47763.555 47763.555 263.00283 263.00283 61000 -13895.691 -13895.691 -14028.447 -14028.447 256.82581 256.82581 47810.848 47810.848 -1231.9178 -1231.9178 Loop time of 97.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.093 hours/ns, 10.253 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.312 | 97.312 | 97.312 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041491 | 0.041491 | 0.041491 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.17 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533128.0 ave 533128 max 533128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533128 Ave neighs/atom = 133.28200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381546316346, Press = 0.433483422789018 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13895.691 -13895.691 -14028.447 -14028.447 256.82581 256.82581 47810.848 47810.848 -1231.9178 -1231.9178 62000 -13896.254 -13896.254 -14028.302 -14028.302 255.45519 255.45519 47719.785 47719.785 1120.6234 1120.6234 Loop time of 98.3998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.333 hours/ns, 10.163 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.179 | 98.179 | 98.179 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.17 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533034.0 ave 533034 max 533034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533034 Ave neighs/atom = 133.25850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390182090525, Press = -0.36604004745214 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13896.254 -13896.254 -14028.302 -14028.302 255.45519 255.45519 47719.785 47719.785 1120.6234 1120.6234 63000 -13890.22 -13890.22 -14023.073 -14023.073 257.01235 257.01235 47829.206 47829.206 -1135.7195 -1135.7195 Loop time of 97.5632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.101 hours/ns, 10.250 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.343 | 97.343 | 97.343 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.16285 | 0.16285 | 0.16285 | 0.0 | 0.17 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533344.0 ave 533344 max 533344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533344 Ave neighs/atom = 133.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390451428256, Press = -0.259427686690322 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13890.22 -13890.22 -14023.073 -14023.073 257.01235 257.01235 47829.206 47829.206 -1135.7195 -1135.7195 64000 -13896.447 -13896.447 -14028.344 -14028.344 255.16251 255.16251 47716.632 47716.632 1218.2612 1218.2612 Loop time of 98.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.302 hours/ns, 10.174 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.065 | 98.065 | 98.065 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.17 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532668.0 ave 532668 max 532668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532668 Ave neighs/atom = 133.16700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399397278497, Press = 0.180851556536992 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13896.447 -13896.447 -14028.344 -14028.344 255.16251 255.16251 47716.632 47716.632 1218.2612 1218.2612 65000 -13895.285 -13895.285 -14024.764 -14024.764 250.48494 250.48494 47808.003 47808.003 -830.71208 -830.71208 Loop time of 97.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.217 hours/ns, 10.206 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.76 | 97.76 | 97.76 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.17 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533262.0 ave 533262 max 533262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533262 Ave neighs/atom = 133.31550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410951215899, Press = -0.917867204374195 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13895.285 -13895.285 -14024.764 -14024.764 250.48494 250.48494 47808.003 47808.003 -830.71208 -830.71208 66000 -13896.305 -13896.305 -14027.785 -14027.785 254.3578 254.3578 47770.79 47770.79 -109.50384 -109.50384 Loop time of 97.1099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.975 hours/ns, 10.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.892 | 96.892 | 96.892 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038011 | 0.038011 | 0.038011 | 0.0 | 0.04 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.17 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532774.0 ave 532774 max 532774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532774 Ave neighs/atom = 133.19350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416415877266, Press = 0.392587937124883 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13896.305 -13896.305 -14027.785 -14027.785 254.3578 254.3578 47770.79 47770.79 -109.50384 -109.50384 67000 -13897.238 -13897.238 -14027.072 -14027.072 251.17219 251.17219 47745.822 47745.822 526.54026 526.54026 Loop time of 97.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.206 hours/ns, 10.210 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.722 | 97.722 | 97.722 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038319 | 0.038319 | 0.038319 | 0.0 | 0.04 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.17 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533166.0 ave 533166 max 533166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533166 Ave neighs/atom = 133.29150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387520495814, Press = -0.393883366300022 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13897.238 -13897.238 -14027.072 -14027.072 251.17219 251.17219 47745.822 47745.822 526.54026 526.54026 68000 -13896.641 -13896.641 -14027.14 -14027.14 252.45924 252.45924 47797.725 47797.725 -803.61181 -803.61181 Loop time of 97.2502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.014 hours/ns, 10.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.031 | 97.031 | 97.031 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.17 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533222.0 ave 533222 max 533222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533222 Ave neighs/atom = 133.30550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377707506714, Press = -0.0289472530455139 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13896.641 -13896.641 -14027.14 -14027.14 252.45924 252.45924 47797.725 47797.725 -803.61181 -803.61181 69000 -13893.808 -13893.808 -14024.782 -14024.782 253.37776 253.37776 47729.11 47729.11 1203.9409 1203.9409 Loop time of 97.1321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.981 hours/ns, 10.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.907 | 96.907 | 96.907 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038261 | 0.038261 | 0.038261 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 0.17 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532844.0 ave 532844 max 532844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532844 Ave neighs/atom = 133.21100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.347534842929, Press = -0.216306102630697 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13893.808 -13893.808 -14024.782 -14024.782 253.37776 253.37776 47729.11 47729.11 1203.9409 1203.9409 70000 -13896.536 -13896.536 -14027.767 -14027.767 253.87564 253.87564 47850.829 47850.829 -2179.8378 -2179.8378 Loop time of 97.4208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.061 hours/ns, 10.265 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.202 | 97.202 | 97.202 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.17 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532940.0 ave 532940 max 532940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532940 Ave neighs/atom = 133.23500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.350324642236, Press = -0.729599937104315 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13896.536 -13896.536 -14027.767 -14027.767 253.87564 253.87564 47850.829 47850.829 -2179.8378 -2179.8378 71000 -13891.546 -13891.546 -14023.573 -14023.573 255.41506 255.41506 47745.9 47745.9 906.04227 906.04227 Loop time of 97.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.049 hours/ns, 10.269 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.157 | 97.157 | 97.157 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038535 | 0.038535 | 0.038535 | 0.0 | 0.04 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.17 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532620.0 ave 532620 max 532620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532620 Ave neighs/atom = 133.15500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372597584492, Press = 0.537174854719473 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13891.546 -13891.546 -14023.573 -14023.573 255.41506 255.41506 47745.9 47745.9 906.04227 906.04227 72000 -13897.733 -13897.733 -14027.549 -14027.549 251.13725 251.13725 47765.925 47765.925 -37.335306 -37.335306 Loop time of 96.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.940 hours/ns, 10.311 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.765 | 96.765 | 96.765 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038259 | 0.038259 | 0.038259 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.17 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532736.0 ave 532736 max 532736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532736 Ave neighs/atom = 133.18400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.371593180133, Press = -0.592044052010922 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13897.733 -13897.733 -14027.549 -14027.549 251.13725 251.13725 47765.925 47765.925 -37.335306 -37.335306 73000 -13896.376 -13896.376 -14028.25 -14028.25 255.12065 255.12065 47788.181 47788.181 -602.76129 -602.76129 Loop time of 97.2372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.010 hours/ns, 10.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.018 | 97.018 | 97.018 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038367 | 0.038367 | 0.038367 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.17 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533230.0 ave 533230 max 533230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533230 Ave neighs/atom = 133.30750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383204906523, Press = 0.235749645195179 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13896.376 -13896.376 -14028.25 -14028.25 255.12065 255.12065 47788.181 47788.181 -602.76129 -602.76129 74000 -13896.94 -13896.94 -14028.936 -14028.936 255.35424 255.35424 47731.812 47731.812 761.95162 761.95162 Loop time of 97.1243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.979 hours/ns, 10.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.906 | 96.906 | 96.906 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03807 | 0.03807 | 0.03807 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.17 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533066.0 ave 533066 max 533066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533066 Ave neighs/atom = 133.26650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395872656147, Press = -0.411242217276129 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13896.94 -13896.94 -14028.936 -14028.936 255.35424 255.35424 47731.812 47731.812 761.95162 761.95162 75000 -13896.662 -13896.662 -14027.44 -14027.44 252.9998 252.9998 47838.654 47838.654 -1828.4226 -1828.4226 Loop time of 97.6894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.136 hours/ns, 10.237 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.47 | 97.47 | 97.47 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.17 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533324.0 ave 533324 max 533324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533324 Ave neighs/atom = 133.33100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393411732016, Press = -0.164295260135286 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13896.662 -13896.662 -14027.44 -14027.44 252.9998 252.9998 47838.654 47838.654 -1828.4226 -1828.4226 76000 -13898.261 -13898.261 -14027.233 -14027.233 249.50529 249.50529 47664.317 47664.317 2620.5094 2620.5094 Loop time of 97.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.965 hours/ns, 10.302 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.853 | 96.853 | 96.853 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038529 | 0.038529 | 0.038529 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.17 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532696.0 ave 532696 max 532696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532696 Ave neighs/atom = 133.17400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390436653413, Press = 0.506782087505714 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13898.261 -13898.261 -14027.233 -14027.233 249.50529 249.50529 47664.317 47664.317 2620.5094 2620.5094 77000 -13897.236 -13897.236 -14028.228 -14028.228 253.41306 253.41306 47791.067 47791.067 -710.29228 -710.29228 Loop time of 96.8927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.915 hours/ns, 10.321 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.676 | 96.676 | 96.676 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.17 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533592.0 ave 533592 max 533592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533592 Ave neighs/atom = 133.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392021598333, Press = -0.514198256875889 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13897.236 -13897.236 -14028.228 -14028.228 253.41306 253.41306 47791.067 47791.067 -710.29228 -710.29228 78000 -13893.298 -13893.298 -14026.056 -14026.056 256.83003 256.83003 47755.138 47755.138 399.82187 399.82187 Loop time of 98.0391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.233 hours/ns, 10.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.82 | 97.82 | 97.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16234 | 0.16234 | 0.16234 | 0.0 | 0.17 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533108.0 ave 533108 max 533108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533108 Ave neighs/atom = 133.27700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401714854587, Press = 0.280127355222738 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13893.298 -13893.298 -14026.056 -14026.056 256.83003 256.83003 47755.138 47755.138 399.82187 399.82187 79000 -13895.208 -13895.208 -14026.885 -14026.885 254.73857 254.73857 47771.097 47771.097 -73.206939 -73.206939 Loop time of 97.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.983 hours/ns, 10.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.919 | 96.919 | 96.919 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038421 | 0.038421 | 0.038421 | 0.0 | 0.04 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.17 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532944.0 ave 532944 max 532944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532944 Ave neighs/atom = 133.23600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394739020888, Press = -0.37393572354347 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13895.208 -13895.208 -14026.885 -14026.885 254.73857 254.73857 47771.097 47771.097 -73.206939 -73.206939 80000 -13897.81 -13897.81 -14027.112 -14027.112 250.14289 250.14289 47776.671 47776.671 -282.71286 -282.71286 Loop time of 97.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.099 hours/ns, 10.251 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.336 | 97.336 | 97.336 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03837 | 0.03837 | 0.03837 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.17 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533062.0 ave 533062 max 533062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533062 Ave neighs/atom = 133.26550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386761407029, Press = 0.293034863170187 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13897.81 -13897.81 -14027.112 -14027.112 250.14289 250.14289 47776.671 47776.671 -282.71286 -282.71286 81000 -13896.235 -13896.235 -14024.659 -14024.659 248.44355 248.44355 47690.583 47690.583 2139.6639 2139.6639 Loop time of 97.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.100 hours/ns, 10.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.342 | 97.342 | 97.342 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.17 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533010.0 ave 533010 max 533010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533010 Ave neighs/atom = 133.25250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362254175291, Press = -0.59705218622469 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13896.235 -13896.235 -14024.659 -14024.659 248.44355 248.44355 47690.583 47690.583 2139.6639 2139.6639 82000 -13897.825 -13897.825 -14028.522 -14028.522 252.84393 252.84393 47840.356 47840.356 -1982.8805 -1982.8805 Loop time of 97.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.160 hours/ns, 10.227 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.557 | 97.557 | 97.557 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.17 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533242.0 ave 533242 max 533242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533242 Ave neighs/atom = 133.31050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.351232222651, Press = 0.0375837424576058 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13897.825 -13897.825 -14028.522 -14028.522 252.84393 252.84393 47840.356 47840.356 -1982.8805 -1982.8805 83000 -13895.292 -13895.292 -14027.812 -14027.812 256.36851 256.36851 47729.135 47729.135 994.16608 994.16608 Loop time of 97.4382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.066 hours/ns, 10.263 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.217 | 97.217 | 97.217 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 0.04 Output | 9.98e-05 | 9.98e-05 | 9.98e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.17 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532934.0 ave 532934 max 532934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532934 Ave neighs/atom = 133.23350 Neighbor list builds = 0 Dangerous builds = 0 47770.2975901621 LAMMPS calculation completed