LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 0 0) to (36.0735 36.0735 36.0735) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000643969 secs Initial system volume: 46942.4573939622 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13967.534 -13967.534 -14139.743 -14139.743 333.15 333.15 46942.457 46942.457 3918.3476 3918.3476 1000 -13782.968 -13782.968 -13959.066 -13959.066 340.67349 340.67349 47436.843 47436.843 1279.6372 1279.6372 Loop time of 111.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.881 hours/ns, 8.995 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.68 | 110.68 | 110.68 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14321 | 0.14321 | 0.14321 | 0.0 | 0.13 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3034 | 0.3034 | 0.3034 | 0.0 | 0.27 Other | | 0.04859 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13782.968 -13782.968 -13959.066 -13959.066 340.67349 340.67349 47436.843 47436.843 1279.6372 1279.6372 2000 -13794.608 -13794.608 -13963.969 -13963.969 327.63968 327.63968 47460.251 47460.251 80.933703 80.933703 Loop time of 88.6381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.622 hours/ns, 11.282 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 | 88.191 | 88.191 | 88.191 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.15 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.25171 | 0.25171 | 0.25171 | 0.0 | 0.28 Other | | 0.06239 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51854e+06 ave 2.51854e+06 max 2.51854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518542 Ave neighs/atom = 629.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13815.397 -13815.397 -13973.397 -13973.397 305.6616 305.6616 47440.386 47440.386 -214.36782 -214.36782 3000 -13812.448 -13812.448 -13977.794 -13977.794 319.87327 319.87327 47406.569 47406.569 685.46696 685.46696 Loop time of 112.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.144 hours/ns, 8.919 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.54 | 111.54 | 111.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17821 | 0.17821 | 0.17821 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32989 | 0.32989 | 0.32989 | 0.0 | 0.29 Other | | 0.06792 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5175e+06 ave 2.5175e+06 max 2.5175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517498 Ave neighs/atom = 629.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13812.448 -13812.448 -13977.794 -13977.794 319.87327 319.87327 47406.569 47406.569 685.46696 685.46696 4000 -13811.932 -13811.932 -13973.677 -13973.677 312.90619 312.90619 47431.45 47431.45 138.14738 138.14738 Loop time of 99.5354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.649 hours/ns, 10.047 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.966 | 98.966 | 98.966 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.15 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3626 | 0.3626 | 0.3626 | 0.0 | 0.36 Other | | 0.05353 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51836e+06 ave 2.51836e+06 max 2.51836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518358 Ave neighs/atom = 629.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13811.932 -13811.932 -13973.677 -13973.677 312.90619 312.90619 47431.45 47431.45 138.14738 138.14738 5000 -13815.707 -13815.707 -13977.591 -13977.591 313.17735 313.17735 47466.102 47466.102 -1122.0197 -1122.0197 Loop time of 101.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.311 hours/ns, 9.812 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.38 | 101.38 | 101.38 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13875 | 0.13875 | 0.13875 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32861 | 0.32861 | 0.32861 | 0.0 | 0.32 Other | | 0.07264 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51704e+06 ave 2.51704e+06 max 2.51704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517042 Ave neighs/atom = 629.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.701171447338, Press = -135.46212237492 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13815.707 -13815.707 -13977.591 -13977.591 313.17735 313.17735 47466.102 47466.102 -1122.0197 -1122.0197 6000 -13808.891 -13808.891 -13973.852 -13973.852 319.12736 319.12736 47389.179 47389.179 1405.7241 1405.7241 Loop time of 104.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.018 hours/ns, 9.573 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.92 | 103.92 | 103.92 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17877 | 0.17877 | 0.17877 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32243 | 0.32243 | 0.32243 | 0.0 | 0.31 Other | | 0.04491 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5162e+06 ave 2.5162e+06 max 2.5162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516204 Ave neighs/atom = 629.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796965714106, Press = -46.2305780176937 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13808.891 -13808.891 -13973.852 -13973.852 319.12736 319.12736 47389.179 47389.179 1405.7241 1405.7241 7000 -13815.982 -13815.982 -13979.175 -13979.175 315.70795 315.70795 47388.342 47388.342 1035.1014 1035.1014 Loop time of 101.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.224 hours/ns, 9.842 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101 | 101 | 101 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40084 | 0.40084 | 0.40084 | 0.0 | 0.39 Other | | 0.0696 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51964e+06 ave 2.51964e+06 max 2.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519638 Ave neighs/atom = 629.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037933859577, Press = 31.2200410229251 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13815.982 -13815.982 -13979.175 -13979.175 315.70795 315.70795 47388.342 47388.342 1035.1014 1035.1014 8000 -13810.046 -13810.046 -13973.661 -13973.661 316.52267 316.52267 47474.404 47474.404 -1074.1096 -1074.1096 Loop time of 89.5617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.878 hours/ns, 11.165 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 | 89.104 | 89.104 | 89.104 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3086 | 0.3086 | 0.3086 | 0.0 | 0.34 Other | | 0.03069 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51877e+06 ave 2.51877e+06 max 2.51877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518768 Ave neighs/atom = 629.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013411485142, Press = -0.488840777354494 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13810.046 -13810.046 -13973.661 -13973.661 316.52267 316.52267 47474.404 47474.404 -1074.1096 -1074.1096 9000 -13812.876 -13812.876 -13977.589 -13977.589 318.64845 318.64845 47420.383 47420.383 257.20906 257.20906 Loop time of 102.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.377 hours/ns, 9.789 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.63 | 101.63 | 101.63 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.34316 | 0.34316 | 0.34316 | 0.0 | 0.34 Other | | 0.03154 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51612e+06 ave 2.51612e+06 max 2.51612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516122 Ave neighs/atom = 629.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037990252209, Press = -5.05693965984569 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13812.876 -13812.876 -13977.589 -13977.589 318.64845 318.64845 47420.383 47420.383 257.20906 257.20906 10000 -13813.453 -13813.453 -13976.407 -13976.407 315.24539 315.24539 47421.375 47421.375 258.77401 258.77401 Loop time of 94.8106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.336 hours/ns, 10.547 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.361 | 94.361 | 94.361 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1523 | 0.1523 | 0.1523 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26088 | 0.26088 | 0.26088 | 0.0 | 0.28 Other | | 0.03591 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51795e+06 ave 2.51795e+06 max 2.51795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517952 Ave neighs/atom = 629.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.759091943758, Press = 4.90697651260421 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13813.453 -13813.453 -13976.407 -13976.407 315.24539 315.24539 47421.375 47421.375 258.77401 258.77401 11000 -13819.688 -13819.688 -13980.261 -13980.261 310.64021 310.64021 47457.62 47457.62 -1058.3394 -1058.3394 Loop time of 92.5959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.721 hours/ns, 10.800 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.998 | 91.998 | 91.998 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16543 | 0.16543 | 0.16543 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38872 | 0.38872 | 0.38872 | 0.0 | 0.42 Other | | 0.04365 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51852e+06 ave 2.51852e+06 max 2.51852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518518 Ave neighs/atom = 629.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.755006028993, Press = -0.596723180963454 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13819.688 -13819.688 -13980.261 -13980.261 310.64021 310.64021 47457.62 47457.62 -1058.3394 -1058.3394 12000 -13811.449 -13811.449 -13975.393 -13975.393 317.16122 317.16122 47413.307 47413.307 609.67393 609.67393 Loop time of 91.6812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.467 hours/ns, 10.907 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.221 | 91.221 | 91.221 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13962 | 0.13962 | 0.13962 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28988 | 0.28988 | 0.28988 | 0.0 | 0.32 Other | | 0.03065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51597e+06 ave 2.51597e+06 max 2.51597e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515974 Ave neighs/atom = 628.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.723685073314, Press = -5.11742005299985 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13811.449 -13811.449 -13975.393 -13975.393 317.16122 317.16122 47413.307 47413.307 609.67393 609.67393 13000 -13817.239 -13817.239 -13979.628 -13979.628 314.15237 314.15237 47380.019 47380.019 1256.5964 1256.5964 Loop time of 93.5842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 25.996 hours/ns, 10.686 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.162 | 93.162 | 93.162 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22612 | 0.22612 | 0.22612 | 0.0 | 0.24 Other | | 0.03085 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51771e+06 ave 2.51771e+06 max 2.51771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517714 Ave neighs/atom = 629.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.452797005171, Press = 5.10990734008737 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13817.239 -13817.239 -13979.628 -13979.628 314.15237 314.15237 47380.019 47380.019 1256.5964 1256.5964 14000 -13810.154 -13810.154 -13973.449 -13973.449 315.90517 315.90517 47503.421 47503.421 -1885.8855 -1885.8855 Loop time of 96.0458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.679 hours/ns, 10.412 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.599 | 95.599 | 95.599 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.13 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.27413 | 0.27413 | 0.27413 | 0.0 | 0.29 Other | | 0.04884 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51919e+06 ave 2.51919e+06 max 2.51919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519192 Ave neighs/atom = 629.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.395523328113, Press = 1.34311582967583 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13810.154 -13810.154 -13973.449 -13973.449 315.90517 315.90517 47503.421 47503.421 -1885.8855 -1885.8855 15000 -13810.862 -13810.862 -13975.57 -13975.57 318.63852 318.63852 47431.842 47431.842 120.35693 120.35693 Loop time of 95.6813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.578 hours/ns, 10.451 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.192 | 95.192 | 95.192 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17172 | 0.17172 | 0.17172 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27425 | 0.27425 | 0.27425 | 0.0 | 0.29 Other | | 0.04382 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51514e+06 ave 2.51514e+06 max 2.51514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515138 Ave neighs/atom = 628.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.508755451424, Press = -5.28118358547399 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13810.862 -13810.862 -13975.57 -13975.57 318.63852 318.63852 47431.842 47431.842 120.35693 120.35693 16000 -13815.891 -13815.891 -13978.26 -13978.26 314.11271 314.11271 47385.101 47385.101 1183.0666 1183.0666 Loop time of 92.2194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.616 hours/ns, 10.844 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.668 | 91.668 | 91.668 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19124 | 0.19124 | 0.19124 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31614 | 0.31614 | 0.31614 | 0.0 | 0.34 Other | | 0.04364 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51755e+06 ave 2.51755e+06 max 2.51755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517550 Ave neighs/atom = 629.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.536651474054, Press = 1.4665420175784 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.891 -13815.891 -13978.26 -13978.26 314.11271 314.11271 47385.101 47385.101 1183.0666 1183.0666 17000 -13815.443 -13815.443 -13977.271 -13977.271 313.06733 313.06733 47454.981 47454.981 -736.46317 -736.46317 Loop time of 100.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.932 hours/ns, 9.945 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.959 | 99.959 | 99.959 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1802 | 0.1802 | 0.1802 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34667 | 0.34667 | 0.34667 | 0.0 | 0.34 Other | | 0.06835 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51951e+06 ave 2.51951e+06 max 2.51951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519508 Ave neighs/atom = 629.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.367890419943, Press = 1.55093729190993 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13815.443 -13815.443 -13977.271 -13977.271 313.06733 313.06733 47454.981 47454.981 -736.46317 -736.46317 18000 -13812.583 -13812.583 -13977.318 -13977.318 318.69106 318.69106 47445.311 47445.311 -423.03922 -423.03922 Loop time of 88.5266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.591 hours/ns, 11.296 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 | 88.096 | 88.096 | 88.096 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24679 | 0.24679 | 0.24679 | 0.0 | 0.28 Other | | 0.04029 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51653e+06 ave 2.51653e+06 max 2.51653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516528 Ave neighs/atom = 629.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.412346979623, Press = -2.15623023279465 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13812.583 -13812.583 -13977.318 -13977.318 318.69106 318.69106 47445.311 47445.311 -423.03922 -423.03922 19000 -13814.102 -13814.102 -13976.615 -13976.615 314.3918 314.3918 47407.833 47407.833 657.18173 657.18173 Loop time of 84.4639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.462 hours/ns, 11.839 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.986 | 83.986 | 83.986 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14084 | 0.14084 | 0.14084 | 0.0 | 0.17 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.28069 | 0.28069 | 0.28069 | 0.0 | 0.33 Other | | 0.05629 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51646e+06 ave 2.51646e+06 max 2.51646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516458 Ave neighs/atom = 629.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.462456180069, Press = -0.38281052290631 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13814.102 -13814.102 -13976.615 -13976.615 314.3918 314.3918 47407.833 47407.833 657.18173 657.18173 20000 -13809.15 -13809.15 -13973.804 -13973.804 318.53493 318.53493 47444.01 47444.01 -149.77804 -149.77804 Loop time of 86.8218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.117 hours/ns, 11.518 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.342 | 86.342 | 86.342 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.15 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.32199 | 0.32199 | 0.32199 | 0.0 | 0.37 Other | | 0.03084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51853e+06 ave 2.51853e+06 max 2.51853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518532 Ave neighs/atom = 629.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.534768518054, Press = 1.17573334348963 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13809.15 -13809.15 -13973.804 -13973.804 318.53493 318.53493 47444.01 47444.01 -149.77804 -149.77804 21000 -13813.543 -13813.543 -13976.942 -13976.942 316.10674 316.10674 47473.243 47473.243 -1235.493 -1235.493 Loop time of 87.2306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.231 hours/ns, 11.464 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.742 | 86.742 | 86.742 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17292 | 0.17292 | 0.17292 | 0.0 | 0.20 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28431 | 0.28431 | 0.28431 | 0.0 | 0.33 Other | | 0.03119 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51704e+06 ave 2.51704e+06 max 2.51704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517042 Ave neighs/atom = 629.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.626312137229, Press = -1.87378047163593 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13813.543 -13813.543 -13976.942 -13976.942 316.10674 316.10674 47473.243 47473.243 -1235.493 -1235.493 22000 -13809.95 -13809.95 -13973.958 -13973.958 317.28475 317.28475 47365.033 47365.033 2091.171 2091.171 Loop time of 93.0442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.846 hours/ns, 10.748 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.53 | 92.53 | 92.53 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20636 | 0.20636 | 0.20636 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27662 | 0.27662 | 0.27662 | 0.0 | 0.30 Other | | 0.031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5157e+06 ave 2.5157e+06 max 2.5157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515696 Ave neighs/atom = 628.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.665102923987, Press = -2.44399244756923 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13809.95 -13809.95 -13973.958 -13973.958 317.28475 317.28475 47365.033 47365.033 2091.171 2091.171 23000 -13812.366 -13812.366 -13978.181 -13978.181 320.78013 320.78013 47422.415 47422.415 182.40842 182.40842 Loop time of 90.6592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.183 hours/ns, 11.030 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.225 | 90.225 | 90.225 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11396 | 0.11396 | 0.11396 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28929 | 0.28929 | 0.28929 | 0.0 | 0.32 Other | | 0.031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.52001e+06 ave 2.52001e+06 max 2.52001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2520008 Ave neighs/atom = 630.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836746168142, Press = 2.94127029330561 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13812.366 -13812.366 -13978.181 -13978.181 320.78013 320.78013 47422.415 47422.415 182.40842 182.40842 24000 -13810.528 -13810.528 -13972.848 -13972.848 314.01967 314.01967 47483.008 47483.008 -1266.4998 -1266.4998 Loop time of 102.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.367 hours/ns, 9.792 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.51 | 101.51 | 101.51 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19546 | 0.19546 | 0.19546 | 0.0 | 0.19 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.35801 | 0.35801 | 0.35801 | 0.0 | 0.35 Other | | 0.05694 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51754e+06 ave 2.51754e+06 max 2.51754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517540 Ave neighs/atom = 629.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864647940029, Press = -0.419307112765586 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13810.528 -13810.528 -13972.848 -13972.848 314.01967 314.01967 47483.008 47483.008 -1266.4998 -1266.4998 25000 -13812.193 -13812.193 -13974.533 -13974.533 314.05655 314.05655 47415.437 47415.437 541.01993 541.01993 Loop time of 95.2811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.467 hours/ns, 10.495 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.779 | 94.779 | 94.779 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30648 | 0.30648 | 0.30648 | 0.0 | 0.32 Other | | 0.04624 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51543e+06 ave 2.51543e+06 max 2.51543e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515426 Ave neighs/atom = 628.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994261200456, Press = -1.59026592855311 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13812.193 -13812.193 -13974.533 -13974.533 314.05655 314.05655 47415.437 47415.437 541.01993 541.01993 26000 -13811.035 -13811.035 -13975.464 -13975.464 318.09918 318.09918 47407.928 47407.928 760.28775 760.28775 Loop time of 92.5857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.718 hours/ns, 10.801 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.065 | 92.065 | 92.065 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13327 | 0.13327 | 0.13327 | 0.0 | 0.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3564 | 0.3564 | 0.3564 | 0.0 | 0.38 Other | | 0.0307 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51816e+06 ave 2.51816e+06 max 2.51816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518158 Ave neighs/atom ghbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930266074095, Press = -0.928044191018552 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13829.952 -13829.952 -13985.093 -13985.093 300.12937 300.12937 47385.931 47385.931 585.50437 585.50437 27000 -13833.974 -13833.974 -13983.329 -13983.329 288.93855 288.93855 47435.424 47435.424 -871.71206 -871.71206 Loop time of 90.6252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.174 hours/ns, 11.034 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.117 | 90.117 | 90.117 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33277 | 0.33277 | 0.33277 | 0.0 | 0.37 Other | | 0.04789 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.518e+06 ave 2.518e+06 max 2.518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517998 Ave neighs/atom = 629.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929860085079, Press = 2.62806778324563 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13833.974 -13833.974 -13983.329 -13983.329 288.93855 288.93855 47435.424 47435.424 -871.71206 -871.71206 28000 -13834.124 -13834.124 -13987.82 -13987.82 297.33412 297.33412 47371.378 47371.378 796.85235 796.85235 Loop time of 88.0789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.466 hours/ns, 11.353 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 | 87.651 | 87.651 | 87.651 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2632 | 0.2632 | 0.2632 | 0.0 | 0.30 Other | | 0.05112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51618e+06 ave 2.51618e+06 max 2.51618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516184 Ave neighs/atom = 629.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906651301234, Press = -1.85018026364177 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13834.124 -13834.124 -13987.82 -13987.82 297.33412 297.33412 47371.378 47371.378 796.85235 796.85235 29000 -13829.442 -13829.442 -13984.511 -13984.511 299.99196 299.99196 47426.562 47426.562 -565.83702 -565.83702 Loop time of 88.2637 on 1 procs time of 77.1044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.418 hours/ns, 12.969 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.667 | 76.667 | 76.667 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26811 | 0.26811 | 0.26811 | 0.0 | 0.35 Other | | 0.03912 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51742e+06 ave 2.51742e+06 max 2.51742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517416 Ave neighs/atom = 629.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997423102554, Press = 0.681999987722124 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13794.808 -13794.808 -13965.837 -13965.837 330.86593 330.86593 47509.556 47509.556 -1389.7095 -1389.7095 30000 -13795.629 -13795.629 -13964.442 -13964.442 326.58029 326.58029 47570.61 47570.61 -3064.3813 -3064.3813 Loop time of 88.0085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.447 hours/ns, 11.363 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.497 | 87.497 | 87.497 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16849 | 0.16849 | 0.16849 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31139 | 0.31139 | 0.31139 | 0.0 | 0.35 Other | | 0.03173 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51504e+06 ave 2.51504e+06 max 2.51504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515036 Ave neighs/atom = 628.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.986635276939, Press = -1.72454660598773 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13795.629 -13795.629 -13964.442 -13964.442 326.58029 326.58029 47570.61 47570.61 -3064.3813 -3064.3813 31000 -13791.644 -13791.644 -13964.017 -13964.017 333.46722 333.46722 47499.801 47499.801 -956.8676 -956.8676 Loop time of 92.0826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.579 hours/ns, 10.860 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.56 | 91.56 | 91.56 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.16 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.34774 | 0.34774 | 0.34774 | 0.0 | 0.38 Other | | 0.03107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51249e+06 ave 2.51249e+06 max 2.51249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2512488 Ave neighs/atom = 628.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997516914563, Press = -2.76097603643547 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13791.644 -13791.644 -13964.017 -13964.017 333.46722 333.46722 47499.801 47499.801 -956.8676 -956.8676 32000 -13786.068 -13786.068 -13961.945 -13961.945 340.24539 340.24539 47460.823 47460.823 376.73224 376.73224 Loop time of 80.9597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.489 hours/ns, 12.352 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 | 80.475 | 80.475 | 80.475 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.14 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.3109 | 0.3109 | 0.3109 | 0.0 | 0.38 Other | | 0.06104 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51562e+06 ave 2.51562e+06 max 2.51562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515622 Ave neighs/atom = 628.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.996439386156, Press = -2.56608391908816 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13786.068 -13786.068 -13961.945 -13961.945 340.24539 340.24539 47460.823 47460.823 376.73224 376.73224 33000 -13790.931 -13790.931 -13960.795 -13960.795 328.61263 328.61263 47418.485 47418.485 1488.6895 1488.6895 Loop time of 74.3686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.658 hours/ns, 13.447 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.981 | 73.981 | 73.981 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11416 | 0.11416 | 0.11416 | 0.0 | 0.15 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24228 | 0.24228 | 0.24228 | 0.0 | 0.33 Other | | 0.03117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51758e+06 ave 2.51758e+06 max 2.51758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517576 Ave neighs/atom = 629.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.007895898679, Press = -1.08358141534642 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13790.931 -13790.931 -13960.795 -13960.795 328.61263 328.61263 47418.485 47418.485 1488.6895 1488.6895 34000 -13792.171 -13792.171 -13963.088 -13963.088 330.65141 330.65141 47430.325 47430.325 1000.2921 1000.2921 Loop time of 69.6911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.359 hours/ns, 14.349 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 | 69.321 | 69.321 | 69.321 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.16 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.22518 | 0.22518 | 0.22518 | 0.0 | 0.32 Other | | 0.03212 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51925e+06 ave 2.51925e+06 max 2.51925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519254 Ave neighs/atom = 629.813 Neighbor list builds = 0 Dangerous builds = 0 47465.2492207701 LAMMPS calculation completed