LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14 3.14 3.14 Created orthogonal box = (0 0 0) to (31.4 31.4 31.4) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000226021 secs Initial system volume: 30959.1409323212 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 = 7.46044 ghost atom cutoff = 7.46044 binsize = 3.73022, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.46044 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17719.045 -17719.045 -17799.96 -17799.96 313.15 313.15 30959.141 30959.141 2791.6012 2791.6012 1000 -17655.99 -17655.99 -17733.757 -17733.757 300.96744 300.96744 31220.385 31220.385 103.15234 103.15234 Loop time of 9.57958 on 1 procs for 1000 steps with 2000 atoms Performance: 9.019 ns/day, 2.661 hours/ns, 104.389 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.36 | 9.36 | 9.36 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060051 | 0.060051 | 0.060051 | 0.0 | 0.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 1.55 Other | | 0.01127 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17655.99 -17655.99 -17733.757 -17733.757 300.96744 300.96744 31220.385 31220.385 103.15234 103.15234 2000 -17647.091 -17647.091 -17731.617 -17731.617 327.12746 327.12746 31228.796 31228.796 285.968 285.968 Loop time of 10.3407 on 1 procs for 1000 steps with 2000 atoms Performance: 8.355 ns/day, 2.872 hours/ns, 96.705 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.158 | 10.158 | 10.158 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044826 | 0.044826 | 0.044826 | 0.0 | 0.43 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1064 | 0.1064 | 0.1064 | 0.0 | 1.03 Other | | 0.03122 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17647.091 -17647.091 -17731.617 -17731.617 327.12746 327.12746 31228.796 31228.796 285.968 285.968 3000 -17652.558 -17652.558 -17734.538 -17734.538 317.27008 317.27008 31231.514 31231.514 -1912.8935 -1912.8935 Loop time of 9.75934 on 1 procs for 1000 steps with 2000 atoms Performance: 8.853 ns/day, 2.711 hours/ns, 102.466 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4711 | 9.4711 | 9.4711 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054546 | 0.054546 | 0.054546 | 0.0 | 0.56 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20272 | 0.20272 | 0.20272 | 0.0 | 2.08 Other | | 0.03092 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17652.558 -17652.558 -17734.538 -17734.538 317.27008 317.27008 31231.514 31231.514 -1912.8935 -1912.8935 4000 -17652.405 -17652.405 -17732.427 -17732.427 309.69507 309.69507 31233.065 31233.065 -1175.691 -1175.691 Loop time of 10.2627 on 1 procs for 1000 steps with 2000 atoms Performance: 8.419 ns/day, 2.851 hours/ns, 97.440 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.913 | 9.913 | 9.913 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06493 | 0.06493 | 0.06493 | 0.0 | 0.63 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27351 | 0.27351 | 0.27351 | 0.0 | 2.67 Other | | 0.01124 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17652.405 -17652.405 -17732.427 -17732.427 309.69507 309.69507 31233.065 31233.065 -1175.691 -1175.691 5000 -17648.815 -17648.815 -17730.09 -17730.09 314.54457 314.54457 31227.47 31227.47 822.43336 822.43336 Loop time of 11.9179 on 1 procs for 1000 steps with 2000 atoms Performance: 7.250 ns/day, 3.311 hours/ns, 83.907 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Secn: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.689 | 11.689 | 11.689 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085476 | 0.085476 | 0.085476 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22682 | 0.22682 | 0.22682 | 0.0 | 1.89 Other | | 0.01123 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.11277027238, Press = 10.1646082637905 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17638.919 -17638.919 -17725.983 -17725.983 336.94533 336.94533 31256.514 31256.514 -2509.7516 -2509.7516 6000 -17641.651 -17641.651 -17727.325 -17727.325 331.56793 331.56793 31249.559 31249.559 -1768.9695 -1768.9695 Loop time of 12.466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.931 ns/day, 3.463 hours/ns, 80.218 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.149 | 12.149 | 12.149 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065275 | 0.065275 | 0.065275 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20036 | 0.20036 | 0.20036 | 0.0 | 1.61 Other | | 0.05123 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.653225848443, Press = 93.8552963385119 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17641.651 -17641.651 -17727.325 -17727.325 331.56793 331.56793 31249.559 31249.559 -1768.9695 -1768.9695 7000 -17640.738 -17640.738 -17728.125 -17728.125 338.19334 338.19334 31243.966 31243.966 157.8037 157.8037 Loop time of 12.0543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.168 ns/day, 3.348 hours/ns, 82.958 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.808 | 11.808 | 11.808 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065172 | 0.065172 | 0.065172 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17022 | 0.17022 | 0.17022 | 0.0 | 1.41 Other | | 0.01103 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.976780174648, Press = 35.9553747911026 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17640.738 -17640.738 -17728.125 -17728.125 338.19334 338.19334 31243.966 31243.966 157.8037 157.8037 8000 -17639.889 -17639.889 -17724.655 -17724.655 328.0547 328.0547 31235.374 31235.374 2548.5235 2548.5235 Loop time of 12.8018 on 1 procs for 1000 steps with 2000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.114 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.526 | 12.526 | 12.526 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19936 | 0.19936 | 0.19936 | 0.0 | 1.56 Other | | 0.05111 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.621618767965, Press = 26.3612109068094 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17639.889 -17639.889 -17724.655 -17724.655 328.0547 328.0547 31235.374 31235.374 2548.5235 2548.5235 9000 -17640.486 -17640.486 -17726.408 -17726.408 332.52494 332.52494 31263.036 31263.036 -3461.0901 -3461.0901 Loop time of 11.6711 on 1 procs for 1000 steps with 2000 atoms Performance: 7.403 ns/day, 3.242 hours/ns, 85.682 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.365 | 11.365 | 11.365 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065848 | 0.065848 | 0.065848 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 1.79 Other | | 0.031 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.614507742779, Press = 9.22997418187881 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17640.486 -17640.486 -17726.408 -17726.408 332.52494 332.52494 31263.036 31263.036 -3461.0901 -3461.0901 10000 -17642.733 -17642.733 -17726.211 -17726.211 323.07064 323.07064 31242.88.619 1899.5252 1899.5252 Loop time of 12.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.700 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.156 | 12.156 | 12.156 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 0.20 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.17927 | 0.17927 | 0.17927 | 0.0 | 1.45 Other | | 0.03142 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.146283603513, Press = 16.0595225256193 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17652.081 -17652.081 -17730.94 -17730.94 305.19006 305.19006 31208.619 31208.619 1899.5252 1899.5252 11000 -17648.685 -17648.685 -17730.799 -17730.799 317.79105 317.79105 31248.221 31248.221 -3407.5766 -3407.5766 Loop time of 12.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 7.119 ns/day, 3.371 hours/ns, 82.398 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.821 | 11.821 | 11.821 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23911 | 0.23911 | 0.23911 | 0.0 | 1.97 Other | | 0.03113 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.223883163477, Press = 1.35607141679737 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17648.685 -17648.685 -17730.799 -17730.799 317.79105 317.79105 31248.221 31248.221 -3407.5766 -3407.5766 12000 -17652.883 -17652.883 -17731.702 -17731.702 305.03591 305.03591 31220.525 31220.525 119.76944 119.76944 Loop time of 11.9027 on 1 procs for 1000 steps with 2000 atoms Performance: 7.259 ns/day, 3.306 hours/ns, 84.014 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.596 | 11.596 | 11.596 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045295 | 0.045295 | 0.045295 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20977 | 0.20977 | 0.20977 | 0.0 | 1.76 Other | | 0.0515 | | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.07867992256, Press = 5.40035875981929 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17644.016 -17644.016 -17727.59 -17727.59 323.44115 323.44115 31233.765 31233.765 -607.69877 -607.69877 13000 -17641.714 -17641.714 -17728.633 -17728.633 336.38632 336.38632 31200.405 31200.405 5264.2111 5264.2111 Loop time of 11.9151 on 1 procs for 1000 steps with 2000 atoms Performance: 7.251 ns/day, 3.310 hours/ns, 83.927 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.549 | 11.549 | 11.549 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085197 | 0.085197 | 0.085197 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26946 | 0.26946 | 0.26946 | 0.0 | 2.26 Other | | 0.01102 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.250816172385, Press = 9.73239038231072 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17641.714 -17641.714 -17728.633 -17728.633 336.38632 336.38632 31200.405 31200.405 5264.2111 5264.2111 14000 -17640.957 -17640.957 -17727.804 -17727.804 336.10637 336.10637 31221.02 31221.02 1174.8205 1174.8205 Loop time of 12.4885 on 1 procs for 1000 steps with 2000 atoms Performance: 6.918 ns/day, 3.469 hours/ns, 80.074 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.212 | 12.212 | 12.212 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055492 | 0.055492 | 0.055492 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 1.20 Other | | 0.07128 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.081373365139, Press = 0.839643757414421 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press 00 -17653.77 -17653.77 -17732.919 -17732.919 306.31597 306.31597 31206.229 31206.229 972.61004 972.61004 15000 -17652.822 -17652.822 -17732.789 -17732.789 309.48317 309.48317 31200.476 31200.476 2462.3571 2462.3571 Loop time of 12.3438 on 1 procs for 1000 steps with 2000 atoms Performance: 6.999 ns/day, 3.429 hours/ns, 81.012 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.067 | 12.067 | 12.067 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054817 | 0.054817 | 0.054817 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21041 | 0.21041 | 0.21041 | 0.0 | 1.70 Other | | 0.01133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894171930029, Press = 1.17435459696699 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17652.822 -17652.822 -17732.789 -17732.789 309.48317 309.48317 31200.476 31200.476 2462.3571 2462.3571 16000 -17650.834 -17650.834 -17731.828 -17731.828 313.45371 313.45371 31232.164 31232.164 -1981.1388 -1981.1388 Loop time of 12.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 6.983 ns/day, 3.437 hours/ns, 80.819 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.047 | 12.047 | 12.047 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085007 | 0.085007 | 0.085007 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20955 | 0.20955 | 0.20955 | 0.0 | 1.69 Other | | 0.03141 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972175341212, Press = 4.95524071370495 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17650.834 -17650.834 -17731.828 -17731.828 313.45371 313.45371 31232.164 31232.164 -1981.1388 -1981.1388 17000 -17653.598 -17653.598 -17732.166 -17732.166 304.06754 304.06754 31208.597 31208.597 923.73742 923.73742 Loop time of 11.8329 on 1 procs for 1000 steps with 2000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.510 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064857 | 0.064857 | 0.064857 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1992 | 0.1992 | 0.1992 | 0.0 | 1.68 Other | | 0.03128 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934241821271, Press = -2.89784649219607 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17653.598 -17653.598 -17732.166 -17732.166 304.06754 304.06754 31208.597 31208.597 923.73742 923.73742 18000 -17649.066 -17649.066 -17732.05 -17732.05 321.15699 321.15699 31219.939 31219.939 518.37398 518.37398 Loop time of 12.3663 on 1 procs for 1000 steps with 2000 atoms Performance: 6.987 ns/day, 3.435 hours/ns, 80.865 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.04 | 12.04 | 12.04 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085643 | 0.085643 | 0.085643 | 0.0 | 0.69 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22957 | 0.22957 | 0.22957 | 0.0 | 1.86 Other | | 0.01133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.000403401385, Press = -2.47748304711487 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17649.066 -17649.066 -17732.05 -17732.05 321.15699 321.15699 31219.939 31219.939 518.37398 518.37398 19000 -17653.081 -17653.081 -17732.554 -17732.554 307.5694 307.5694 31231.894 31231.894 -2259.3732 -2259.3732 Loop time of 12.299 on 1 procs for 1000 steps with 2000 atoms Performance: 7.025 ns/day, 3.416 hours/ns, 81.308 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.033 | 12.033 | 12.033 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045068 | 0.045068 | 0.045068 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16916 | 0.16916 | 0.16916 | 0.0 | 1.38 Other | | 0.05145 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951672549175, Press = 1.47382764351262 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17653.081 -17653.081 -17732.554 -17732.554 307.5694 307.5694 31231.894 31231.894 -2259.3732 -2259.3732 20000 -17651.823 -17651.823 -17732.008 -17732.008 310.3249 310.3249 31260.049 31260.049 -5238.4918 -5238.4918 Loop time of 12.0984 on 1 procs for 1000 steps with 2000 atoms Performance: 7.141 ns/day, 3.361 hours/ns, 82.656 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.852 | 11.852 | 11.852 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045265 | 0.045265 | 0.045265 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1897 | 0.1897 | 0.1897 | 0.0 | 1.57 Other | | 0.0114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934573384748, Press = 1.45511252260783 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17651.823 -17651.823 -17732.008 -17732.008 310.3249 310.3249 31260.049 31260.049 -5238.4918 -5238.4918 21000 -17651.726 -17651.726 -17730.947 -17730.947 306.59508 306.59508 31209.24 31209.24 2644.4875 2644.4875 Loop time of 12.4342 on 1 procs for 1000 steps with 2000 atoms Performance: 6.949 ns/day, 3.454 hours/ns, 80.423 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.144 | 12.144 | 12.144 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064997 | 0.064997 | 0.064997 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1639 | 0.1639 | 0.1639 | 0.0 | 1.32 Other | | 0.06136 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.722742894735, Press = 6.01890437536043 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17651.726 -17651.726 -17730.947 -17730.947 306.59508 306.59508 31209.24 31209.24 2644.4875 2644.4875 22000 -17653.935 -17653.935 -17732.05 -17732.05 302.31517 302.31517 31219.754 31219.754 -83.328013 -83.328013 Loop time of 10.4128 on 1 procs for 1000 steps with 2000 atoms Performance: 8.297 ns/day, 2.892 hours/ns, 96.035 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.187 | 10.187 | 10.187 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045099 | 0.045099 | 0.045099 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 1.63 Other | | 0.01117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.681632708141, Press = 1.28161687069567 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17653.935 -17653.935 -17732.05 -17732.05 302.31517 302.31517 31219.754 31219.754 -83.328013 -83.328013 23000 -17650.437 -17650.437 -17731.147 -17731.147 312.35599 312.35599 31231.587 31231.587 -1118.4145 -1118.4145 Loop time of 11.2845 on 1 procs for 1000 steps with 2000 atoms Performance: 7.657 ns/day, 3.135 hours/ns, 88.617 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.03 | 11.03 | 11.03 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044968 | 0.044968 | 0.044968 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17816 | 0.17816 | 0.17816 | 0.0 | 1.58 Other | | 0.03141 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.75158047822, Press = -1.36984164125891 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17650.437 -17650.437 -17731.147 -17731.147 312.35599 312.35599 31231.587 31231.587 -1118.4145 -1118.4145 24000 -17653.149 -17653.149 -17732.381 -17732.381 306.63775 306.63775 31216.645 31216.645 666.57169 666.57169 Loop time of 11.4702 on 1 procs for 1000 steps with 2000 atoms Performance: 7.533 ns/day, 3.186 hours/ns, 87.183 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055147 | 0.055147 | 0.055147 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 1.12 Other | | 0.01128 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.697168176905, Press = 1.33453985320246 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17653.149 -17653.149 -17732.381 -17732.381 306.63775 306.63775 31216.645 31216.645 666.57169 666.57169 25000 -17652.628 -17652.628 -17732.833 -17732.833 310.40101 310.40101 31233.323 31233.323 -2259.2503 -2259.2503 Loop time of 11.6788 on 1 procs for 1000 steps with 2000 atoms Performance: 7.398 ns/day, 3.244 hours/ns, 85.625 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.398 | 11.398 | 11.398 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16337 | 0.16337 | 0.16337 | 0.0 | 1.40 Other | | 0.09141 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.672929095938, Press = -1.05397472791723 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17652.628 -17652.628 -17732.833 -17732.833 310.40101 310.40101 31233.323 31233.323 -2259.2503 -2259.2503 26000 -17650.932 -17650.932 -17732.404 -17732.404 315.30614 315.30614 31210.22 31210.22 1882.725 1882.725 Loop time of 11.8927 on 1 procs for 1000 steps with 2000 atoms Performance: 7.265 ns/day, 3.304 hours/ns, 84.085 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.646 | 11.646 | 11.646 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085195 | 0.085195 | 0.085195 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 1.26 Other | | 0.01134 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.551351592049, Press = 4.09611018173192 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17650.932 -17650.932 -17732.404 -17732.404 315.30614 315.30614 31210.22 31210.22 1882.725 1882.725 27000 -17652.356 -17652.356 -17732.241 -17732.241 309.1621 309.1621 31231.231 31231.231 -1450.8718 -1450.8718 Loop time of 10.1393 on 1 procs for 1000 steps with 2000 atoms Performance: 8.521 ns/day, 2.816 hours/ns, 98.626 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8948 | 9.8948 | 9.8948 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084816 | 0.084816 | 0.084816 | 0.0 | 0.84 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12835 | 0.12835 | 0.12835 | 0.0 | 1.27 Other | | 0.03133 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.527843859081, Press = 2.24344130420652 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17652.356 -17652.356 -17732.241 -17732.241 309.1621 309.1621 31231.231 31231.231 -1450.8718 -1450.8718 28000 -17651.094 -17651.094 -17732.155 -17732.155 313.71116 313.71116 31199.641 31199.641 2511.6487 2511.6487 Loop time of 11.167 on 1 procs for 1000 steps with 2000 atoms Performance: 7.737 ns/day, 3.102 hours/ns, 89.550 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044979 | 0.044979 | 0.044979 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 1.51 Other | | 0.01133 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.437219519452, Press = 0.495236698560942 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17651.094 -17651.094 -17732.155 -17732.155 313.71116 313.71116 31199.641 31199.641 2511.6487 2511.6487 29000 -17650.541 -17650.541 -17732.485 -17732.485 317.13089 317.13089 31212.135 31212.135 540.95327 540.95327 Loop time of 11.4538 on 1 procs for 1000 steps with 2000 atoms Performance: 7.543 ns/day, 3.182 hours/ns, 87.307 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.199 | 11.199 | 11.199 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044934 | 0.044934 | 0.044934 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17886 | 0.17886 | 0.17886 | 0.0 | 1.56 Other | | 0.03143 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.519928743089, Press = 2.0547186985193 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17650.541 -17650.541 -17732.485 -17732.485 317.13089 317.13089 31212.135 31212.135 540.95327 540.95327 30000 -17651.373 -17651.373 -17731.61 -17731.61 310.52547 310.52547 31248.201 31248.201 -3551.9371 -3551.9371 Loop time of 10.9511 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.315 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.625 | 10.625 | 10.625 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 0.96 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16882 | 0.16882 | 0.16882 | 0.0 | 1.54 Other | | 0.05128 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.504009342802, Press = 1.88596926412316 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17651.373 -17651.373 -17731.61 -17731.61 310.52547 310.52547 31248.201 31248.201 -3551.9371 -3551.9371 31000 -17650.835 -17650.835 -17732.07 -17732.07 314.38508 314.38508 31240.635 31240.635 -2479.5501 -2479.5501 Loop time of 10.6522 on 1 procs for 1000 steps with 2000 atoms Performance: 8.111 ns/day, 2.959 hours/ns, 93.878 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.365 | 10.365 | 10.365 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045116 | 0.045116 | 0.045116 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23054 | 0.23054 | 0.23054 | 0.0 | 2.16 Other | | 0.01125 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.473561749414, Press = 1.39342320531103 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17650.835 -17650.835 -17732.07 -17732.07 314.38508 314.38508 31240.635 31240.635 -2479.5501 -2479.5501 32000 -17650.45 -17650.45 -17733.393 -17733.393 320.99883 320.99883 31192.334 31192.334 3450.3392 3450.3392 Loop time of 10.5702 on 1 procs for 1000 steps with 2000 atoms Performance: 8.174 ns/day, 2.936 hours/ns, 94.606 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 1.41 Other | | 0.05119 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.417809941707, Press = 1.77377451433641 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17650.45 -17650.45 -17733.393 -17733.393 320.99883 320.99883 31192.334 31192.334 3450.3392 3450.3392 33000 -17653.341 -17653.341 -17732.856 -17732.856 307.73354 307.73354 31231.118 31231.118 -1820.2785 -1820.2785 Loop time of 10.4656 on 1 procs for 1000 steps with 2000 atoms Performance: 8.256 ns/day, 2.907 hours/ns, 95.551 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065343 | 0.065343 | 0.065343 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12905 | 0.12905 | 0.12905 | 0.0 | 1.23 Other | | 0.0112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.418022514606, Press = 1.91891975550848 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17653.341 -17653.341 -17732.856 -17732.856 307.73354 307.73354 31231.118 31231.118 -1820.2785 -1820.2785 34000 -17648.998 -17648.998 -17730.741 -17730.741 316.35408 316.35408 31204.053 31204.053 3178.9067 3178.9067 Loop time of 10.2549 on 1 procs for 1000 steps with 2000 atoms Performance: 8.425 ns/day, 2.849 hours/ns, 97.514 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9708 | 9.9708 | 9.9708 | 0.0 | 97.23 Neigh | 0 | 0 0 | 0 | 0.0 | 0.00 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22933 | 0.22933 | 0.22933 | 0.0 | 2.43 Other | | 0.01116 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523190510093, Press = 2.50389046864238 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17641.283 -17641.283 -17727.895 -17727.895 335.19867 335.19867 31229.66 31229.66 65.773042 65.773042 35000 -17647.059 -17647.059 -17730.913 -17730.913 324.52322 324.52322 31218.492 31218.492 1334.7429 1334.7429 Loop time of 10.3141 on 1 procs for 1000 steps with 2000 atoms Performance: 8.377 ns/day, 2.865 hours/ns, 96.955 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.08 | 10.08 | 10.08 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025067 | 0.025067 | 0.025067 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17756 | 0.17756 | 0.17756 | 0.0 | 1.72 Other | | 0.0312 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407235121592, Press = 0.454107528657345 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17647.059 -17647.059 -17730.913 -17730.913 324.52322 324.52322 31218.492 31218.492 1334.7429 1334.7429 36000 -17641.566 -17641.566 -17725.928 -17725.928 326.4871 326.4871 31219.035 31219.035 1525.4162 1525.4162 Loop time of 9.39376 on 1 procs for 1000 steps with 2000 atoms Performance: 9.198 ns/day, 2.609 hours/ns, 106.454 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1883 | 9.1883 | 9.1883 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025313 | 0.025313 | 0.025313 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1689 | 0.1689 | 0.1689 | 0.0 | 1.80 Other | | 0.01118 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414819429834, Press = 4.7392210752etting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17660.329 -17660.329 -17736.736 -17736.736 295.70199 295.70199 31231.161 31231.161 -4364.9476 -4364.9476 37000 -17659.636 -17659.636 -17736.458 -17736.458 297.30812 297.30812 31235.79 31235.79 -4122.1466 -4122.1466 Loop time of 9.45703 on 1 procs for 1000 steps with 2000 atoms Performance: 9.136 ns/day, 2.627 hours/ns, 105.741 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1302 | 9.1302 | 9.1302 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065142 | 0.065142 | 0.065142 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23039 | 0.23039 | 0.23039 | 0.0 | 2.44 Other | | 0.03129 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.463080180482, Press = -1.46322143260167 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17659.636 -17659.636 -17736.458 -17736.458 297.30812 297.30812 31235.79 31235.79 -4122.1466 -4122.1466 38000 -17660.15 -17660.15 -17737.068 -17737.068 297.68046 297.68046 31201.132 31201.132 1130.4004 1130.4004 Loop time of 9.30252 on 1 procs for 1000 steps with 2000 atoms Performance: 9.288 ns/day, 2.584 hours/ns, 107.498 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0362 | 9.0362 | 9.0362 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044803 | 0.044803 | 0.044803 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19033 | 0.19033 | 0.19033 | 0.0 | 2.05 Other | | 0.03116 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.492713319421, Press = -0.592991646005893 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17660.15 -17660.15 -17737.068 -17737.068 297.68046 297.68046 31201.132 31201.132 1130.4004 1130.4004 39000 -17661.913 -17661.913 -17736.373 -17736.373 288.1686 288.1686 31238.043 31238.043 -4462.5777 -4462.5777 Loop time of 9.23613 on 1 procs for 1000 steps with 2000 atoms Performance: 9.355 ns/day, 2.566 hours/ns, 108.271 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0483 | 9.0483 | 9.0483 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046807 | 0.046807 | 0.046807 | 0.0 | 0.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 1.19 Other | | 0.03127 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.543083790385, Press = -0.446259759871467 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17661.913 -17661.913 -17736.373 -17736.373 288.1686 288.1686 31238.043 31238.043 -4462.5777 -4462.5777 40000 -17657.143 -17657.143 -17733.793 -17733.793 296.64491 296.64491 31216.826 31216.826 -488.93837 -488.93837 Loop time of 9.1705 on 1 procs for 1000 steps with 2000 atoms Performance: 9.422 ns/day, 2.547 hours/ns, 109.045 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9847 | 8.9847 | 8.9847 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 1.63 Other | | 0.01111 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.628757611889, Press = -0.71655886189431 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17657.143 -17657.143 -17733.793 -17733.793 296.64491 296.64491 31216.826 31216.826 -488.93837 -488.93837 41000 -17658.964 -17658.964 -17735.374 -17735.374 295.71696 295.71696 31207.819 31207.819 633.86141 633.86141 Loop time of 9.26497 on 1 procs for 1000 steps with 2000 atoms Performance: 9.325 ns/day, 2.574 hours/ns, 107.933 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0386 | 9.0386 | 9.0386 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045294 | 0.045294 | 0.045294 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 1.62 Other | | 0.03128 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805467307254, Press = 0.697775371493348 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17647.822 -17647.822 -17731.252 -17731.252 322.88263 322.88263 31220.435 31220.435 1274.0532 1274.0532 42000 -17650.017 -17650.017 -17732.443 -17732.443 318.99679 318.99679 31193.826 31193.826 3128.4476 3128.4476 Loop time of 9.56344 on 1 procs for 1000 steps with 2000 atoms Performance: 9.034 ns/day, 2.657 hours/ns, 104.565 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3189 | 9.3189 | 9.3189 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064668 | 0.064668 | 0.064668 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16872 | 0.16872 | 0.16872 | 0.0 | 1.76 Other | | 0.01116 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812280115482, Press = 1.73558570322543 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17650.017 -17650.017 -17732.443 -17732.443 318.99679 318.99679 31193.826 31193.826 3128.4476 3128.4476 43000 -17654.535 -17654.535 -17734.199 -17734.199 308.3088 308.3088 31211.339 31211.339 384.65112 384.65112 Loop time of 8.85987 on 1 procs for 1000 steps with 2000 atoms Performance: 9.752 ns/day, 2.461 hours/ns, 112.868 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5626 | 8.5626 | 8.5626 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044882 | 0.044882 | 0.044882 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22115 | 0.22115 | 0.22115 | 0.0 | 2.50 Other | | 0.03122 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.786466596376, Press = 1.57151665316116 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17654.535 -17654.535 -17734.199 -17734.199 308.3088 308.3088 31211.339 31211.339 384.65112 384.65112 44000 -17649.628 -17649.628 -17731.767 -17731721 292.35977 292.35977 31235.573 31235.573 -3338.6784 -3338.6784 Loop time of 8.25049 on 1 procs for 1000 steps with 2000 atoms Performance: 10.472 ns/day, 2.292 hours/ns, 121.205 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 | 8.0277 | 8.0277 | 8.0277 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044873 | 0.044873 | 0.044873 | 0.0 | 0.54 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16683 | 0.16683 | 0.16683 | 0.0 | 2.02 Other | | 0.01101 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.572906668607, Press = -0.188984774290695 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17658.178 -17658.178 -17733.721 -17733.721 292.35977 292.35977 31235.573 31235.573 -3338.6784 -3338.6784 45000 -17661.26 -17661.26 -17736.649 -17736.649 291.76545 291.76545 31176.953 31176.953 3950.0131 3950.0131 Loop time of 10.147 on 1 procs for 1000 steps with 2000 atoms Performance: 8.515 ns/day, 2.819 hours/ns, 98.551 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9216 | 9.9216 | 9.9216 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025195 | 0.025195 | 0.025195 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 1.67 Other | | 0.03115 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.52985136259, Press = -0.635619409013828 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17661.26 -17661.26 -17736.649 -17736.649 291.76545 291.76545 31176.953 31176.953 3950.0131 3950.0131 46000 -17660.57 -17660.57 -17734.991 -17734.991 288.01457 288.01457 31208.07 31208.07 615.11912 615.11912 Loop time of 9.95986 on 1 procs for 1000 steps with 2000 atoms Performance: 8.675 ns/day, 2.767 hours/ns, 100.403 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.554 | 9.554 | 9.554 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064696 | 0.064696 | 0.064696 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28987 | 0.28987 | 0.28987 | 0.0 | 2.91 Other | | 0.05128 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.560404928939, Press = -0.878265153033006 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17660.57 -17660.57 -17734.991 -17734.991 288.01457 288.01457 31208.07 31208.07 615.11912 615.11912 47000 -17660.101 -17660.101 -17735.101 -17735.101 290.25527 290.25527 31209.107 31209.107 666.19632 666.19632 Loop time of 9.14327 on 1 procs for 1000 steps with 2000 atoms Performance: 9.450 ns/day, 2.540 hours/ns, 109.370 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9576 | 8.9576 | 8.9576 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044947 | 0.044947 | 0.044947 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12957 | 0.12957 | 0.12957 | 0.0 | 1.42 Other | | 0.01117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.55745737152, Press = -0.415336144828984 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17660.101 -17660.101 -17735.101 -17735.101 290.25527 290.25527 31209.107 31209.107 666.19632 666.19632 48000 -17659.862 -17659.862 -17736.011 -17736.011 294.70488 294.70488 31220.768 31220.768 -2315.2553 -2315.2553 Loop time of 10.3435 on 1 procs for 1000 steps with 2000 atoms Performance: 8.353 ns/day, 2.873 hours/ns, 96.679 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065082 | 0.065082 | 0.065082 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18959 | 0.18959 | 0.18959 | 0.0 | 1.83 Other | | 0.03124 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.576825966364, Press = 0.650818445648321 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17659.862 -17659.862 -17736.011 -17736.011 294.70488 294.70488 31220.768 31220.768 -2315.2553 -2315.2553 49000 -17661.453 -17661.453 -17736.244 -17736.244 289.45083 289.45083 31216.475 31216.475 -966.72819 -966.72819 Loop time of 10.1889 on 1 procs for 1000 steps with 2000 atoms Performance: 8.480 ns/day, 2.830 hours/ns, 98.146 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9229 | 9.9229 | 9.9229 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044827 | 0.044827 | 0.044827 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16984 | 0.16984 | 0.16984 | 0.0 | 1.67 Other | | 0.05127 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.596055869222, Press = -2.42129585812969 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17661.453 -17661.453 -17736.244 -17736.244 289.45083 289.45083 31216.475 31216.475 -966.72819 -966.72819 50000 -17659.198 -17659.198 -17735.044 -17735.044 293.53171 293.53171 31209.917 31209.917 -635.54152 -635.54152 Loop time of 10.2183 on 1 procs for 1000 steps with 2000 atoms Performance: 8.455 ns/day, 2.838 hours/ns, 97.863 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024815 | 0.024815 | 0.024815 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 1.66 Other | | 0.01115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668462612242, Press = -1.29857810831119 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17659.198 -17659.198 -17735.044 -17735.044 293.53171 293.53171 31209.917 31209.917 -635.54152 -635.54152 51000 -17658.617 -17658.617 -17736.441 -17736.441 301.18817 301.18817 31224.676 31224.676 -2207.9589 -2207.9589 Loop time of 9.7468 on 1 procs for 1000 steps with 2000 atoms Performance: 8.864 ns/day, 2.707 hours/ns, 102.598 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4789 | 9.4789 | 9.4789 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044711 | 0.044711 | 0.044711 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 1.74 Other | | 0.05321 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693359248807, Press = 0.541545045711573 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17658.617 -17658.617 -17736.441 -17736.441 301.18817 301.18817 31224.676 31224.676 -2207.9589 -2207.9589 52000 -17660.722 -17660.722 -17736.462 -17736.462 293.11812 293.11812 31240.573 31240.573 -4804.2512 -4804.2512 Loop time of 9.24776 on 1 procs for 1000 steps with 2000 atoms Performance: 9.343 ns/day, 2.569 hours/ns, 108.134 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9735 | 8.9735 | 8.9735 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044976 | 0.044976 | 0.044976 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17814 | 0.17814 | 0.17814 | 0.0 | 1.93 Other | | 0.05111 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.674086737655, Press = 0.356369546712571 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17660.722 -17660.722 -17736.462 -17736.462 293.11812 293.11812 31240.573 31240.573 -4804.2512 -4804.2512 53000 -17662.438 -17662.438 -17737.949 -17737.949 292.23623 292.23623 31221.985 31221.985 -3073.4377 -3073.4377 Loop time of 9.50085 on 1 procs for 1000 steps with 2000 atoms Performance: 9.094 ns/day, 2.639 hours/ns, 105.254 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1945 | 9.1945 | 9.1945 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065256 | 0.065256 | 0.065256 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 2.42 Other | | 0.01119 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.659375839288, Press = -1.01214434661649 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17662.438 -17662.438 -17737.949 -17737.949 292.23623 292.23623 31221.985 31221.985 -3073.4377 -3073.4377 54000 -17659.325 -17659.325 -17737.381 -17737.381 302.08584 302.08584 31208.256 31208.256 -371.41666 -371.41666 Loop time of 9.92806 on 1 procs for 1000 steps with 2000 atoms Performance: 8.703 ns/day, 2.758 hours/ns, 100.725 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7819 | 9.7819 | 9.7819 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024964 | 0.024964 | 0.024964 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10994 | 0.10994 | 0.10994 | 0.0 | 1.11 Other | | 0.01127 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.659809237422, Press = 0.792917733446468 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17659.325 -17659.325 -17737.381 -17737.381 302.08584 302.08584 31208.256 31208.256 -371.41666 -371.41666 55000 -17660.207 -17660.207 -17736.224 -17736.224 294.19534 294.19534 31217.001 31217.001 -1425.3839 -1425.3839 Loop time of 7.74726 on 1 procs for 1000 steps with 2000 atoms Performance: 11.152 ns/day, 2.152 hours/ns, 129.078 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5581 | 7.5581 | 7.5581 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044534 | 0.044534 | 0.044534 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11279 | 0.11279 | 0.11279 | 0.0 | 1.46 Other | | 0.03182 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.658970937923, Press = -0.420134429935448 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17660.207 -17660.207 -17736.224 -17736.224 294.19534 294.19534 31217.001 31217.001 -1425.3839 -1425.3839 56000 -17659.073 -17659.073 -17736.709 -17736.709 300.45635 300.45635 31204.002 31204.002 566.10591 566.10591 Loop time of 9.15023 on 1 procs for 1000 steps with 2000 atoms Performance: 9.442 ns/day, 2.542 hours/ns, 109.287 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9651 | 8.9651 | 8.9651 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044663 | 0.044663 | 0.044663 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089255 | 0.089255 | 0.089255 | 0.0 | 0.98 Other | | 0.05122 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678261583535, Press = 0.243467824555006 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17659.073 -17659.073 -17736.709 -17736.709 300.45635 300.45635 31204.002 31204.002 566.10591 566.10591 57000 -17656.399 -17656.399 -17733.51 -17733.51 298.42848 298.42848 31199.29 31199.29 2172.8588 2172.8588 Loop time of 9.5412 on 1 procs for 1000 steps with 2000 atoms Performance: 9.055 ns/day, 2.650 hours/ns, 104.809 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2797 | 9.2797 | 9.2797 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064632 | 0.064632 | 0.064632 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17575 | 0.17575 | 0.17575 | 0.0 | 1.84 Other | | 0.02111 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677661562419, Press = -0.532972751369136 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17656.399 -17656.399 -17733.51 -17733.51 298.42848 298.42848 31199.29 31199.29 2172.8588 2172.8588 58000 -17660.253 -17660.253 -17735.712 -17735.712 292.03366 292.03366 31226.645 31226.645 -3039.8432 -3039.8432 Loop time of 9.24403 on 1 procs for 1000 steps with 2000 atoms Performance: 9.347 ns/day, 2.568 hours/ns, 108.178 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0391 | 9.0391 | 9.0391 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064749 | 0.064749 | 0.064749 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10907 | 0.10907 | 0.10907 | 0.0 | 1.18 Other | | 0.03113 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711747572313, Press = 0.634427581125249 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17660.253 -17660.253 -17735.712 -17735.712 292.03366 292.03366 31226.645 31226.645 -3039.8432 -3039.8432 59000 -17660.436 -17660.436 -17736.993 -17736.993 296.28318 296.28318 31222.593 31222.593 -2473.5022 -2473.5022 Loop time of 9.4722 on 1 procs for 1000 steps with 2000 atoms Performance: 9.121 ns/day, 2.631 hours/ns, 105.572 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3086 | 9.3086 | 9.3086 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064563 | 0.064563 | 0.064563 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08805 | 0.08805 | 0.08805 | 0.0 | 0.93 Other | | 0.011 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.741707385375, Press = -1.43388605237019 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17660.436 -17660.436 -17736.993 -17736.993 296.28318 296.28318 31222.593 31222.593 -2473.5022 -2473.5022 60000 -17665.077 -17665.077 -17738.899 -17738.899 285.70084 285.70084 31205.46 31205.46 -541.38098 -541.38098 Loop time of 9.58166 on 1 procs for 1000 steps with 2000 atoms Performance: 9.017 ns/day, 2.662 hours/ns, 104.366 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3562 | 9.3562 | 9.3562 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044893 | 0.044893 | 0.044893 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12935 | 0.12935 | 0.12935 | 0.0 | 1.35 Other | | 0.05122 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.698614959739, Press = 1.12140510257135 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17665.077 -17665.077 -17738.899 -17738.899 285.70084 285.70084 31205.46 31205.46 -541.38098 -541.38098 61000 -17661.695 -17661.695 -17736.587 -17736.587 289.84292 289.84292 31194.59 31194.59 2078.0928 2078.0928 Loop time of 9.25637 on 1 procs for 1000 steps with 2000 atoms Performance: 9.334 ns/day, 2.571 hours/ns, 108.034 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0015 | 9.0015 | 9.0015 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086285 | 0.086285 | 0.086285 | 0.0 | 0.93 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1574 | 0.1574 | 0.1574 | 0.0 | 1.70 Other | | 0.01117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70119006238, Press = -0.614196929290093 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17661.695 -17661.695 -17736.587 -17736.587 289.84292 289.84292 31194.59 31194.59 2078.0928 2078.0928 62000 -17656.082 -17656.082 -17735.424 -17735.424 307.06267 307.06267 31204.661 31204.661 1577.6971 1577.6971 Loop time of 8.64898 on 1 procs for 1000 steps with 2000 atoms Performance: 9.990 ns/day, 2.402 hours/ns, 115.621 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4635 | 8.4635 | 8.4635 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064731 | 0.064731 | 0.064731 | 0.0 | 0.75 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10947 | 0.10947 | 0.10947 | 0.0 | 1.27 Other | | 0.01121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732171476351, Press = -0.579466951100883 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17656.082 -17656.082 -17735.424 -17735.424 307.06267 307.06267 31204.661 31204.661 1577.6971 1577.6971 63000 -17661.07 -17661.07 -17736.273 -17736.273 291.04502 291.04502 31207.789 31207.789 313.05753 313.05753 Loop time of 7.96624 on 1 procs for 1000 steps with 2000 atoms Performance: 10.846 ns/day, 2.213 hours/ns, 125.530 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7381 | 7.7381 | 7.7381 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065135 | 0.065135 | 0.065135 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13191 | 0.13191 | 0.13191 | 0.0 | 1.66 Other | | 0.03105 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772895171053, Press = -0.390461889592919 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17661.07 -17661.07 -17736.273 -17736.273 291.04502 291.04502 31207.789 31207.789 313.05753 313.05753 64000 -17665.049 -17665.049 -17738.022 -17738.022 282.41145 282.41145 31228.551 31228.551 -3086.7529 -3086.7529 Loop time of 8.27035 on 1 procs for 1000 steps with 2000 atoms Performance: 10.447 ns/day, 2.297 hours/ns, 120.914 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.045 | 8.045 | 8.045 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 1.81 Other | | 0.05138 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779923190693, Press = -0.732515346094332 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17665.049 -17665.049 -17738.022 -17738.022 282.41145 282.41145 31228.551 31228.551 -3086.7529 -3086.7529 65000 -17659.914 -17659.914 -17735.13 -17735.13 291.0935 291.0935 31210.054 31210.054 -625.02877 -625.02877 Loop time of 7.69244 on 1 procs for 1000 steps with 2000 atoms Performance: 11.232 ns/day, 2.137 hours/ns, 129.998 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5287 | 7.5287 | 7.5287 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03445 | 0.03445 | 0.03445 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.099743 | 0.099743 | 0.099743 | 0.0 | 1.30 Other | | 0.02954 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740907283571, Press = -0.668606844561622 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17659.914 -17659.914 -17735.13 -17735.13 291.0935 291.0935 31210.054 31210.054 -625.02877 -625.02877 66000 -17660.842 -17660.842 -17735.509 -17735.509 288.96738 288.96738 31223.694 31223.694 -1551.6332 -1551.6332 Loop time of 8.14797 on 1 procs for 1000 steps with 2000 atoms Performance: 10.604 ns/day, 2.263 hours/ns, 122.730 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9027 | 7.9027 | 7.9027 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04461 | 0.04461 | 0.04461 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18965 | 0.18965 | 0.18965 | 0.0 | 2.33 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724352849003, Press = 0.202762310496529 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17660.842 -17660.842 -17735.509 -17735.509 288.96738 288.96738 31223.694 31223.694 -1551.6332 -1551.6332 67000 -17662.492 -17662.492 -17736.004 -17736.004 284.49865 284.49865 31218.63 31218.63 -2403.7583 -2403.7583 Loop time of 7.97576 on 1 procs for 1000 steps with 2000 atoms Performance: 10.833 ns/day, 2.215 hours/ns, 125.380 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8107 | 7.8107 | 7.8107 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04482 | 0.04482 | 0.04482 | 0.0 | 0.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.10914 | 0.10914 | 0.10914 | 0.0 | 1.37 Other | | 0.01102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73922158814, Press = -0.759341634667984 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17662.492 -17662.492 -17736.004 -17736.004 284.49865 284.49865 31218.63 31218.63 -2403.7583 -2403.7583 68000 -17658.996 -17658.996 -17735.92 -17735.92 297.70426 297.70426 31206.318 31206.318 934.16402 934.16402 Loop time of 8.62728 on 1 procs for 1000 steps with 2000 atoms Performance: 10.015 ns/day, 2.396 hours/ns, 115.911 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4018 | 8.4018 | 8.4018 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024532 | 0.024532 | 0.024532 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16986 | 0.16986 | 0.16986 | 0.0 | 1.97 Other | | 0.03105 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712654789492, Press = -0.295867447290789 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17658.996 -17658.996 -17735.92 -17735.92 297.70426 297.70426 31206.318 31206.318 934.16402 934.16402 69000 -17656.353 -17656.353 -17734.465 -17734.465 302.30053 302.30053 31234.761 31234.761 -3131.8664 -3131.8664 Loop time of 6.65019 on 1 procs for 1000 steps with 2000 atoms Performance: 12.992 ns/day, 1.847 hours/ns, 150.372 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5234 | 6.5234 | 6.5234 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024463 | 0.024463 | 0.024463 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091189 | 0.091189 | 0.091189 | 0.0 | 1.37 Other | | 0.01106 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.723524498354, Press = -2.5149752793809 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17656.353 -17656.353 -17734.465 -17734.465 302.30053 302.30053 31234.761 31234.761 -3131.8664 -3131.8664 70000 -17662.016 -17662.016 -17736.76 -17736.76 289.26509 289.26509 31225.581 31225.581 -2915.9558 -2915.9558 Loop time of 7.37273 on 1 procs for 1000 steps with 2000 atoms Performance: 11.719 ns/day, 2.048 hours/ns, 135.635 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1656 | 7.1656 | 7.1656 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044959 | 0.044959 | 0.044959 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11106 | 0.11106 | 0.11106 | 0.0 | 1.51 Other | | 0.05111 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76404045002, Press = -0.972921203747798 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17662.016 -17662.016 -17736.76 -17736.76 289.26509 289.26509 31225.581 31225.581 -2915.9558 -2915.9558 71000 -17661.058 -17661.058 -17736.031 -17736.031 290.15463 290.15463 31184.541 31184.541 3667.9294 3667.9294 Loop time of 7.09499 on 1 procs for 1000 steps with 2000 atoms Performance: 12.178 ns/day, 1.971 hours/ns, 140.945 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9286 | 6.9286 | 6.9286 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024615 | 0.024615 | 0.024615 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13076 | 0.13076 | 0.13076 | 0.0 | 1.84 Other | | 0.01099 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773511220811, Press = 0.565545435225244 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17661.058 -17661.058 -17736.031 -17736.031 290.15463 290.15463 31184.541 31184.541 3667.9294 3667.9294 72000 -17659.795 -17659.795 -17737.466 -17737.466 300.59399 300.59399 31199.24 31199.24 470.11557 470.11557 Loop time of 6.80079 on 1 procs for 1000 steps with 2000 atoms Performance: 12.704 ns/day, 1.889 hours/ns, 147.042 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5966 | 6.5966 | 6.5966 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044293 | 0.044293 | 0.044293 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 2.19 Other | | 0.01086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731232434744, Press = -0.0281291096635451 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17659.795 -17659.795 -17737.466 -17737.466 300.59399 300.59399 31199.24 31199.24 470.11557 470.11557 73000 -17663.09 -17663.09 -17737.477 -17737.477 287.88626 287.88626 31181.921 31181.921 1982.8087 1982.8087 Loop time of 7.97496 on 1 procs for 1000 steps with 2000 atoms Performance: 10.834 ns/day, 2.215 hours/ns, 125.392 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7487 | 7.7487 | 7.7487 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044638 | 0.044638 | 0.044638 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17054 | 0.17054 | 0.17054 | 0.0 | 2.14 Other | | 0.01104 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.719441844088, Press = 0.0115441330058408 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17663.09 -17663.09 -17737.477 -17737.477 287.88626 287.88626 31181.921 31181.921 1982.8087 1982.8087 74000 -17660.487 -17660.487 -17735.262 -17735.262 289.38334 289.38334 31199.515 31199.515 1798.582 1798.582 Loop time of 6.92916 on 1 procs for 1000 steps with 2000 atoms Performance: 12.469 ns/day, 1.925 hours/ns, 144.318 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7617 | 6.7617 | 6.7617 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024533 | 0.024533 | 0.024533 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11104 | 0.11104 | 0.11104 | 0.0 | 1.60 Other | | 0.03185 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74387471445, Press = -0.509629886315693 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17660.487 -17660.487 -17735.262 -17735.262 289.38334 289.38334 31199.515 31199.515 1798.582 1798.582 75000 -17661.089 -17661.089 -17736.705 -17736.705 292.63924 292.63924 31193.358 31193.358 2451.5962 2451.5962 Loop time of 7.85774 on 1 procs for 1000 steps with 2000 atoms Performance: 10.996 ns/day, 2.183 hours/ns, 127.263 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6931 | 7.6931 | 7.6931 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024301 | 0.024301 | 0.024301 | 0.0 | 0.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.12936 | 0.12936 | 0.12936 | 0.0 | 1.65 Other | | 0.01091 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73476349337, Press = -1.01170290388322 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17661.089 -17661.089 -17736.705 -17736.705 292.63924 292.63924 31193.358 31193.358 2451.5962 2451.5962 76000 -17661.718 -17661.718 -17736.778 -17736.778 290.4917 290.4917 31215.683 31215.683 -1663.779 -1663.779 Loop time of 6.66102 on 1 procs for 1000 steps with 2000 atoms Performance: 12.971 ns/day, 1.850 hours/ns, 150.127 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4753 | 6.4753 | 6.4753 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13024 | 0.13024 | 0.13024 | 0.0 | 1.96 Other | | 0.03097 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740059164065, Press = 0.0340696978918274 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17661.718 -17661.718 -17736.778 -17736.778 290.4917 290.4917 31215.683 31215.683 -1663.779 -1663.779 77000 -17660.169 -17660.169 -17735.148 -17735.148 290.17523 290.17523 31220.913 31220.913 -1407.3001 -1407.3001 Loop time of 7.86473 on 1 procs for 1000 steps with 2000 atoms Performance: 10.986 ns/day, 2.185 hours/ns, 127.150 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6249 | 7.6249 | 7.6249 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024338 | 0.024338 | 0.024338 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20451 | 0.20451 | 0.20451 | 0.0 | 2.60 Other | | 0.01092 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.7272006529, Press = -0.949528769180914 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17660.169 -17660.169 -17735.148 -17735.148 290.17523 290.175257 347.26357 31260.505 31260.505 -3234.7214 -3234.7214 78000 -17641.733 -17641.733 -17728.307 -17728.307 335.04967 335.04967 31258.607 31258.607 -2674.5665 -2674.5665 Loop time of 8.88743 on 1 procs for 1000 steps with 2000 atoms Performance: 9.722 ns/day, 2.469 hours/ns, 112.518 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6118 | 8.6118 | 8.6118 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034764 | 0.034764 | 0.034764 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20996 | 0.20996 | 0.20996 | 0.0 | 2.36 Other | | 0.0309 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.556327231907, Press = 1.19216138695073 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17641.733 -17641.733 -17728.307 -17728.307 335.04967 335.04967 31258.607 31258.607 -2674.5665 -2674.5665 79000 -17643.69 -17643.69 -17729.112 -17729.112 330.59055 330.59055 31240.009 31240.009 -936.70277 -936.70277 Loop time of 7.63195 on 1 procs for 1000 steps with 2000 atoms Performance: 11.321 ns/day, 2.120 hours/ns, 131.028 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4666 | 7.4666 | 7.4666 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024409 | 0.024409 | 0.024409 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13018 | 0.13018 | 0.13018 | 0.0 | 1.71 Other | | 0.01075 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.548730024894, Press = 1.01912755906397 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17643.69 -17643.69 -17729.112 -17729.112 330.59055 330.59055 31240.009 31240.009 -936.70277 -936.70277 80000 -17639.876 -17639.876 -17728.271 -17728.271 342.09963 342.09963 31252.728 31252.728 -1276.9371 -1276.9371 Loop time of 7.33005 on 1 procs for 1000 steps with 2000 atoms Performance: 11.787 ns/day, 2.036 hours/ns, 136.425 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2034 | 7.2034 | 7.2034 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.090894 | 0.090894 | 0.090894 | 0.0 | 1.24 Other | | 0.01109 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.584967059189, Press = -0.260985283261867 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17639.876 -17639.876 -17728.271 -17728.271 342.09963 342.09963 31252.728 31252.728 -1276.9371 -1276.9371 81000 -17638.374 -17638.374 -17727.416 -17727.416 344.60016 344.60016 31281.898 31281.898 -5389.7759 -5389.7759 Loop time of 7.80581 on 1 procs for 1000 steps with 2000 atoms Performance: 11.069 ns/day, 2.168 hours/ns, 128.110 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.658 | 7.658 | 7.658 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024603 | 0.024603 | 0.024603 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11147 | 0.11147 | 0.11147 | 0.0 | 1.43 Other | | 0.01175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.590651155199, Press = 0.760150112745666 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17638.374 -17638.374 -17727.416 -17727.416 344.60016 344.60016 31281.898 31281.898 -5389.7759 -5389.7759 82000 -17642.949 -17642.949 -17727.361 -17727.361 326.68248 326.68248 31228.318 31228.318 1289.0136 1289.0136 Loop time of 7.12308 on 1 procs for 1000 steps with 2000 atoms Performance: 12.130 ns/day, 1.979 hours/ns, 140.389 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9969 | 6.9969 | 6.9969 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.090721 | 0.090721 | 0.090721 | 0.0 | 1.27 Other | | 0.01105 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56430375084, Press = 0.611029819309853 Setting up Verlet run ... Unit style : metal Current step : 82000 Time ste 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17658.878 -17658.878 -17735.428 -17735.428 296.25757 296.25757 31205.603 31205.603 635.10943 635.10943 83000 -17657.745 -17657.745 -17734.778 -17734.778 298.12663 298.12663 31194.085 31194.085 2250.7974 2250.7974 Loop time of 8.93623 on 1 procs for 1000 steps with 2000 atoms Performance: 9.669 ns/day, 2.482 hours/ns, 111.904 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7305 | 8.7305 | 8.7305 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 1.68 Other | | 0.03095 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.713797843204, Press = -0.0584393774486692 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17657.745 -17657.745 -17734.778 -17734.778 298.12663 298.12663 31194.085 31194.085 2250.7974 2250.7974 84000 -17661.642 -17661.642 -17735.569 -17735.569 286.10642 286.10642 31194.796 31194.796 1681.7069 1681.7069 Loop time of 7.84335 on 1 procs for 1000 steps with 2000 atoms Performance: 11.016 ns/day, 2.179 hours/ns, 127.497 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6188 | 7.6188 | 7.6188 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024315 | 0.024315 | 0.024315 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18935 | 0.18935 | 0.18935 | 0.0 | 2.41 Other | | 0.01087 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750025969808, Press = 0.263598781095953 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17661.642 -17661.642 -17735.569 -17735.569 286.10642 286.10642 31194.796 31194.796 1681.7069 1681.7069 85000 -17658.854 -17658.854 -17733.865 -17733.865 290.30231 290.30231 31213.825 31213.825 -129.3846 -129.3846 Loop time of 7.70521 on 1 procs for 1000 steps with 2000 atoms Performance: 11.213 ns/day, 2.140 hours/ns, 129.782 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4791 | 7.4791 | 7.4791 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044823 | 0.044823 | 0.044823 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1701 | 0.1701 | 0.1701 | 0.0 | 2.21 Other | | 0.0112 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787138428299, Press = 0.338984140493727 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17658.854 -17658.854 -17733.865 -17733.865 290.30231 290.30231 31213.825 31213.825 -129.3846 -129.3846 86000 -17659.021 -17659.021 -17737.488 -17737.488 303.67698 303.67698 31184.637 31184.637 2545.0004 2545.0004 Loop time of 6.96597 on 1 procs for 1000 steps with 2000 atoms Performance: 12.403 ns/day, 1.935 hours/ns, 143.555 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8399 | 6.8399 | 6.8399 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024516 | 0.024516 | 0.024516 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.090637 | 0.090637 | 0.090637 | 0.0 | 1.30 Other | | 0.01092 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788641406528, Press = -0.30477479557659 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17659.021 -17659.021 -17737.488 -17737.488 303.67698 303.67698 31184.637 31184.637 2545.0004 2545.0004 87000 -17662.086 -17662.086 -17735.793 -17735.793 285.25334 285.25334 31227.753 31227.753 -2644.0384 -2644.0384 Loop time of 7.5157 on 1 procs for 1000 steps with 2000 atoms Performance: 11.496 ns/day, 2.088 hours/ns, 133.055 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3499 | 7.3499 | 7.3499 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13019 | 0.13019 | 0.13019 | 0.0 | 1.73 Other | | 0.01112 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760468466209, Press = 0.188041659151809 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17662.086 -17662.086 -17735.793 -17735.793 285.25334 285.25334 31227.753 31227.753 -2644.0384 -2644.0384 88000 -17661.613 -17661.613 -17738.655 -17738.655 298.15935 298.15935 31208.88 31208.88 -1847.1672 -1847.1672 Loop time of 7.85395 on 1 procs for 1000 steps with 2000 atoms Performance: 11.001 ns/day, 2.182 hours/ns, 127.324 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6684 | 7.6684 | 7.6684 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024301 | 0.024301 | 0.024301 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 1.91 Other | | 0.01098 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754680266608, Press = 0.0119540917019982 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17661.613 -17661.613 -17738.655 -17738.655 298.15935 298.15935 31208.88 31208.88 -1847.1672 -1847.1672 89000 -17660.807 -17660.807 -17736.328 -17736.328 292.27574 292.27574 31246.267 31246.267 -5911.7799 -5911.7799 Loop time of 6.784 on 1 procs for 1000 steps with 2000 atoms Performance: 12.736 ns/day, 1.884 hours/ns, 147.406 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6097 | 6.6097 | 6.6097 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024234 | 0.024234 | 0.024234 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13922 | 0.13922 | 0.13922 | 0.0 | 2.05 Other | | 0.01081 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724715226321, Press = -0.566057083768255 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17660.807 -17660.807 -17736.328 -17736.328 292.27574 292.27574 31246.267 31246.267 -5911.7799 -5911.7799 90000 -17664.776 -17664.776 -17739.45 -17739.45 288.99405 288.99405 31230.008 31230.008 -5349.4412 -5349.4412 Loop time of 7.51982 on 1 procs for 1000 steps with 2000 atoms Performance: 11.490 ns/day, 2.089 hours/ns, 132.982 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 | 7.3348 | 7.3348 | 7.3348 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 1.46 Other | | 0.05104 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.716757914622, Press = -0.765027977713674 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17664.776 -17664.776 -17739.45 -17739.45 288.99405 288.99405 31230.008 31230.008 -5349.4412 -5349.4412 91000 -17657.862 -17657.862 -17736.939 -17736.939 306.03869 306.03869 31214.151 31214.151 -1943.9356 -1943.9356 Loop time of 7.14076 on 1 procs for 1000 steps with 2000 atoms Performance: 12.100 ns/day, 1.984 hours/ns, 140.041 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0153 | 7.0153 | 7.0153 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02432 | 0.02432 | 0.02432 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.090134 | 0.090134 | 0.090134 | 0.0 | 1.26 Other | | 0.01097 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693525322672, Press = -0.731347012804408 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17657.862 -17657.862 -17736.939 -17736.939 306.03869 306.03869 31214.151 31214.151 -1943.9356 -1943.9356 92000 -17662.18 -17662.18 -17736.639 -17736.639 288.16549 288.16549 31235.451 31235.451 -4041.6953 -4041.6953 Loop time of 8.61406 on 1 procs for 1000 steps with 2000 atoms Performance: 10.030 ns/day, 2.393 hours/ns, 116.089 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3379 | 8.3379 | 8.3379 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064468 | 0.064468 | 0.064468 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 2.33 Other | | 0.01115 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724407051844, Press = -0.598107124776511 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17662.18 -17662.18 -17736.639 -17736.639 288.16549 288.16549 31235.451 31235.451 -4041.6953 -4041.6953 93000 -17663.009 -17663.009 -17738.671 -17738.671 292.81849 292.81849 31206.162 31206.162 -1811.4824 -1811.4824 Loop time of 7.93168 on 1 procs for 1000 steps with 2000 atoms Performance: 10.893 ns/day, 2.203 hours/ns, 126.077 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7106 | 7.7106 | 7.7106 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04458 | 0.04458 | 0.04458 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16554 | 0.16554 | 0.16554 | 0.0 | 2.09 Other | | 0.01096 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733921097966, Press = -0.255329838988416 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17663.009 -17663.009 -17738.671 -17738.671 292.81849 292.81849 31206.162 31206.162 -1811.4824 -1811.4824 94000 -17660.308 -17660.308 -17735.698 -17735.698 291.76553 291.76553 31228.359 31228.359 -3089.7654 -3089.7654 Loop time of 8.74754 on 1 procs for 1000 steps with 2000 atoms Performance: 9.877 ns/day, 2.430 hours/ns, 114.318 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4635 | 8.4635 | 8.4635 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2285 | 0.2285 | 0.2285 | 0.0 | 2.61 Other | | 0.03109 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706553439974, Press = 0.191002332375284 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17660.308 -17660.308 -17735.698 -17735.698 291.76553 291.76553 31228.359 31228.359 -3089.7654 -3089.7654 95000 -17661.485 -17661.485 -17736.802 -17736.802 291.48705 291.48705 31185.458 31185.458 2345.6579 2345.6579 Loop time of 8.26392 on 1 procs for 1000 steps with 2000 atoms Performance: 10.455 ns/day, 2.296 hours/ns, 121.008 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0595 | 8.0595 | 8.0595 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024311 | 0.024311 | 0.024311 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 1.80 Other | | 0.03094 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711170508587, Press = -0.431732247820981 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17661.485 -17661.485 -17736.802 -17736.802 291.48705 291.48705 31185.458 31185.458 2345.6579 2345.6579 96000 -17659.649 -17659.649 -17735.976 -17735.976 295.39517 295.39517 31217.023 31217.023 -2076.7898 -2076.7898 Loop time of 7.91164 on 1 procs for 1000 steps with 2000 atoms Performance: 10.921 ns/day, 2.198 hours/ns, 126.396 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7055 | 7.7055 | 7.7055 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0644 | 0.0644 | 0.0644 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11042 | 0.11042 | 0.11042 | 0.0 | 1.40 Other | | 0.03126 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710070998169, Press = -0.724954561879578 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17659.649 -17659.649 -17735.976 -17735.976 295.39517 295.39517 31217.023 31217.023 -2076.7898 -2076.7898 97000 -17661.009 -17661.009 -17735.212 -17735.212 287.17425 287.17425 31198.704 31198.704 1265.1283 1265.1283 Loop time of 7.10619 on 1 procs for 1000 steps with 2000 atoms Performance: 12.158 ns/day, 1.974 hours/ns, 140.722 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9009 | 6.9009 | 6.9009 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044424 | 0.044424 | 0.044424 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 2.11 Other | | 0.01107 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744689528154, Press = 0.0526564839423297 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17661.009 -17661.009 -17735.212 -17735.212 287.17425 287.17425 31198.704 31198.704 1265.1283 1265.1283 98000 -17656.897 -17656.897 -17733.608 -17733.608 296.87889 296.87889 31203.881 31203.881 2295.2916 2295.2916 Loop time of 7.04984 on 1 procs for 1000 steps with 2000 atoms Performance: 12.256 ns/day, 1.958 hours/ns, 141.847 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8643 | 6.8643 | 6.8643 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024261 | 0.024261 | 0.024261 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 2.13 Other | | 0.01133 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.766643149461, Press = 0.0787375460169089 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17656.897 -17656.897 -17733.608 -17733.608 296.87889 296.87889 31203.881 31203.881 2295.2916 2295.2916 99000 -17660.23 -17660.23 -17737.475 -17737.475 298.94521 298.94521 31237.469 31237.469 -5667.7672 -5667.7672 Loop time of 7.11701 on 1 procs for 1000 steps with 2000 atoms Performance: 12.140 ns/day, 1.977 hours/ns, 140.508 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9304 | 6.9304 | 6.9304 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044694 | 0.044694 | 0.044694 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13092 | 0.13092 | 0.13092 | 0.0 | 1.84 Other | | 0.01093 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781949631025, Press = -0.168510251348809 Setting up Verlet run ... up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17642.803 -17642.803 -17728.237 -17728.237 330.63535 330.63535 31228.344 31228.344 1610.4913 1610.4913 100000 -17637.772 -17637.772 -17727.025 -17727.025 345.41921 345.41921 31204.256 31204.256 5269.6058 5269.6058 Loop time of 8.4302 on 1 procs for 1000 steps with 2000 atoms Performance: 10.249 ns/day, 2.342 hours/ns, 118.621 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2236 | 8.2236 | 8.2236 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 1.55 Other | | 0.03106 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.570580916405, Press = 0.240038349413135 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17637.772 -17637.772 -17727.025 -17727.025 345.41921 345.41921 31204.256 31204.256 5269.6058 5269.6058 101000 -17642.692 -17642.692 -17729.414 -17729.414 335.62443 335.62443 31209.844 31209.844 3088.029 3088.029 Loop time of 8.38907 on 1 procs for 1000 steps with 2000 atoms Performance: 10.299 ns/day, 2.330 hours/ns, 119.203 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 | 8.1032 | 8.1032 | 8.1032 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024613 | 0.024613 | 0.024613 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23033 | 0.23033 | 0.23033 | 0.0 | 2.75 Other | | 0.0309 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595604657049, Press = 0.181800947790995 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17642.692 -17642.692 -17729.414 -17729.414 335.62443 335.62443 31209.844 31209.844 3088.029 3088.029 102000 -17639.801 -17639.801 -17725.155 -17725.155 330.33058 330.33058 31267.659 31267.659 -3063.9221 -3063.9221 Loop time of 7.67377 on 1 procs for 1000 steps with 2000 atoms Performance: 11.259 ns/day, 2.132 hours/ns, 130.314 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5082 | 7.5082 | 7.5082 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064435 | 0.064435 | 0.064435 | 0.0 | 0.84 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.090283 | 0.090283 | 0.090283 | 0.0 | 1.18 Other | | 0.01077 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.619880686397, Press = 0.316671981932211 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17639.801 -17639.801 -17725.155 -17725.155 330.33058 330.33058 31267.659 31267.659 -3063.9221 -3063.9221 103000 -17639.725 -17639.725 -17725.721 -17725.721 332.81461 332.81461 31252.148 31252.148 -2264.264 -2264.264 Loop time of 7.28136 on 1 procs for 1000 steps with 2000 atoms Performance: 11.866 ns/day, 2.023 hours/ns, 137.337 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1165 | 7.1165 | 7.1165 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024396 | 0.024396 | 0.024396 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 1.78 Other | | 0.01093 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.596972824787, Press = 0.749361826748966 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17639.725 -17639.725 -17725.721 -17725.721 332.81461 332.81461 31252.148 31252.148 -2264.264 -2264.264 104000 -17642.676 -17642.676 -17728.019 -17728.019 330.28706 330.28706 31235.081 31235.081 -153.51712 -153.51712 Loop time of 7.9623 on 1 procs for 1000 steps with 2000 atoms Performance: 10.851 ns/day, 2.212 hours/ns, 125.592 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7778 | 7.7778 | 7.7778 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024422 | 0.024422 | 0.024422 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 1.62 Other | | 0.03095 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586507003001, Press = 0.426856705540942 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17642.676 -17642.676 -17728.019 -17728.019 330.28706 330.28706 31235.081 31235.081 -153.51712 -153.51712 105000 -17642.53 -17642.53 -17729.701 -17729.701 337.36167 337.36167 31220.212 31220.212 831.52923 831.52923 Loop time of 7.26368 on 1 procs for 1000 steps with 2000 atoms Performance: 11.895 ns/day, 2.018 hours/ns, 137.671 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 | 7.117 | 7.117 | 7.117 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11128 | 0.11128 | 0.11128 | 0.0 | 1.53 Other | | 0.01091 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581816727904, Press = 0.680376207126372 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17642.53 -17642.53 -17729.701 -17729.701 337.36167 337.36167 31220.212 31220.212 831.52923 831.52923 106000 -17640.446 -17640.446 -17727.318 -17727.318 336.20431 336.20431 31249.506 31249.506 -1830.4306 -1830.4306 Loop time of 7.75099 on 1 procs for 1000 steps with 2000 atoms Performance: 11.147 ns/day, 2.153 hours/ns, 129.016 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5254 | 7.5254 | 7.5254 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044339 | 0.044339 | 0.044339 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 1.68 Other | | 0.05089 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578353055496, Press = -0.256635905205335 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17640.446 -17640.446 -17727.318 -17727.318 336.20431 336.20431 31249.506 31249.506 -1830.4306 -1830.4306 107000 -17641.168 -17641.168 -17726.704 -17726.704 331.03528 331.03528 31219.411 31219.411 2908.8011 2908.8011 Loop time of 8.70834 on 1 procs for 1000 steps with 2000 atoms Performance: 9.922 ns/day, 2.419 hours/ns, 114.832 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5223 | 8.5223 | 8.5223 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 1.72 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.541723669994, Press = 0.671666156278967 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17641.168 -17641.168 -17726.704 -17726.704 331.03528 331.03528 31219.411 31219.411 2908.8011 2908.8011 108000 -17646.058 -17646.058 -17729.868 -17729.868 324.35254 324.35254 31230.9 31230.9 -378.9458 -378.9458 Loop time of 8.09573 on 1 procs for 1000 steps with 2000 atoms Performance: 10.672 ns/day, 2.249 hours/ns, 123.522 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9105 | 7.9105 | 7.9105 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04521 | 0.04521 | 0.04521 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 1.59 Other | | 0.01087 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.522907435655, Press = 1.15290743626658 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17646.058 -17646.058 -17729.868 -17729.868 324.35254 324.35254 31230.9 31230.9 -378.9458 -378.9458 109000 -17641.419 -17641.419 -17728.401 -17728.401 336.62937 336.62937 31239.141 31239.141 -101.27722 -101.27722 Loop time of 6.94289 on 1 procs for 1000 steps with 2000 atoms Performance: 12.444 ns/day, 1.929 hours/ns, 144.032 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8163 | 6.8163 | 6.8163 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024578 | 0.024578 | 0.024578 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.09095 | 0.09095 | 0.09095 | 0.0 | 1.31 Other | | 0.01106 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506188387499, Press = 0.315778288528003 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17641.419 -17641.419 -17728.401 -17728.401 336.62937 336.62937 31239.141 31239.141 -101.27722 -101.27722 110000 -17640.474 -17640.474 -17727.519 -17727.519 336.8705 336.8705 31231.916 31231.916 611.93296 611.93296 Loop time of 7.45673 on 1 procs for 1000 steps with 2000 atoms Performance: 11.587 ns/day, 2.071 hours/ns, 134.107 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2715 | 7.2715 | 7.2715 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044629 | 0.044629 | 0.044629 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12978 | 0.12978 | 0.12978 | 0.0 | 1.74 Other | | 0.01082 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50470716486, Press = 0.0973546352830847 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17640.474 -17640.474 -17727.519 -17727.519 336.8705 336.8705 31231.916 31231.916 611.93296 611.93296 111000 -17642.53 -17642.53 -17726.708 -17726.708 325.7794 325.7794 31250.845 31250.845 -1652.6999 -1652.6999 Loop time of 7.11184 on 1 procs for 1000 steps with 2000 atoms Performance: 12.149 ns/day, 1.976 hours/ns, 140.611 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9868 | 6.9868 | 6.9868 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.089971 | 0.089971 | 0.089971 | 0.0 | 1.27 Other | | 0.01081 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.521627962152, Press = 1.16233864665926 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17642.53 -17642.53 -17726.708 -17726.708 325.7794 325.7794 31250.845 31250.845 -1652.6999 -1652.6999 112000 -17638.053 -17638.053 -17726.594 -17726.594 342.66285 342.66285 31240.899 31240.899 303.58314 303.58314 Loop time of 8.31489 on 1 procs for 1000 steps with 2000 atoms Performance: 10.391 ns/day, 2.310 hours/ns, 120.266 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0567 | 8.0567 | 8.0567 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04493 | 0.04493 | 0.04493 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18213 | 0.18213 | 0.18213 | 0.0 | 2.19 Other | | 0.0311 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.542330568256, Press = -0.298098992616195 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17638.053 -17638.053 -17726.594 -17726.594 342.66285 342.66285 31240.899 31240.899 303.58314 303.58314 113000 -17640.342 -17640.342 -17725.992 -17725.992 331.47637 331.47637 31196.231 31196.231 6237.8918 6237.8918 Loop time of 6.70546 on 1 procs for 1000 steps with 2000 atoms Performance: 12.885 ns/day, 1.863 hours/ns, 149.132 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5358 | 6.5358 | 6.5358 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13391 | 0.13391 | 0.13391 | 0.0 | 2.00 Other | | 0.01098 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550722039098, Press = 0.768638173089414 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17640.342 -17640.342 -17725.992 -17725.992 331.47637 331.47637 31196.231 31196.231 6237.8918 6237.8918 114000 -17644.322 -17644.322 -17728.649 -17728.649 326.35464 326.35464 31261.412 31261.412 -4051.1691 -4051.1691 Loop time of 9.18596 on 1 procs for 1000 steps with 2000 atoms Performance: 9.406 ns/day, 2.552 hours/ns, 108.862 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9038 | 8.9038 | 8.9038 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045507 | 0.045507 | 0.045507 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20547 | 0.20547 | 0.20547 | 0.0 | 2.24 Other | | 0.03117 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.57290807219, Press = 0.687014541334467 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17644.322 -17644.322 -17728.649 -17728.649 326.35464 326.35464 31261.412 31261.412 -4051.1691 -4051.1691 115000 -17642.747 -17642.747 -17726.479 -17726.479 324.05398 324.05398 31220.641 31220.641 2012.9362 2012.9362 Loop time of 9.68728 on 1 procs for 1000 steps with 2000 atoms Performance: 8.919 ns/day, 2.691 hours/ns, 103.228 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5041 | 9.5041 | 9.5041 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045805 | 0.045805 | 0.045805 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10623 | 0.10623 | 0.10623 | 0.0 | 1.10 Other | | 0.03113 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561020981721, Press = 0.366747074072724 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17642.747 -17642.747 -17726.479 -17726.479 324.05398 324.05398 31220.641 31220.641 2012.9362 2012.9362 116000 -17641.608 -17641.608 -17728.062 -17728.062 334.58652 334.58652 31249.289 31249.289 -1313.7981 -1313.7981 Loop time of 10.3303 on 1 procs for 1000 steps with 2000 atoms Performance: 8.364 ns/day, 2.870 hours/ns, 96.803 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9885 | 9.9885 | 9.9885 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085679 | 0.085679 | 0.085679 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22509 | 0.22509 | 0.22509 | 0.0 | 2.18 Other | | 0.03105 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527044800808, Press = 1.01200585940065 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17641.608 -17641.608 -17728.062 -17728.062 334.58652 334.58652 31249.289 31249.289 -1313.7981 -1313.7981 117000 -17644.937 -17644.937 -17729.568 -17729.568 327.5313 327.5313 31266.103 31266.103 -4362.132 -4362.132 Loop time of 9.15624 on 1 procs for 1000 steps with 2000 atoms Performance: 9.436 ns/day, 2.543 hours/ns, 109.215 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8401 | 8.8401 | 8.8401 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025683 | 0.025683 | 0.025683 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27923 | 0.27923 | 0.27923 | 0.0 | 3.05 Other | | 0.01124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512330972742, Press = 0.569254450375513 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17644.937 -17644.937 -17729.568 -17729.568 327.5313 327.5313 31266.103 31266.103 -4362.132 -4362.132 118000 -17642.089 -17642.089 -17726.632 -17726.632 327.19059 327.19059 31241.158 31241.158 1084.3267 1084.3267 Loop time of 9.87891 on 1 procs for 1000 steps with 2000 atoms Performance: 8.746 ns/day, 2.744 hours/ns, 101.226 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5872 | 9.5872 | 9.5872 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 1.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14634 | 0.14634 | 0.14634 | 0.0 | 1.48 Other | | 0.02115 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.507779505651, Press = 0.0244613953242883 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17642.089 -17642.089 -17726.632 -17726.632 327.19059 327.19059 31241.158 31241.158 1084.3267 1084.3267 119000 -17643.239 -17643.239 -17729.366 -17729.366 333.31976 333.31976 31245.978 31245.978 -1265.0934 -1265.0934 Loop time of 9.29237 on 1 procs for 1000 steps with 2000 atoms Performance: 9.298 ns/day, 2.581 hours/ns, 107.615 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0684 | 9.0684 | 9.0684 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086402 | 0.086402 | 0.086402 | 0.0 | 0.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12635 | 0.12635 | 0.12635 | 0.0 | 1.36 Other | | 0.01123 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502192213546, Press = 0.228822291573054 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17643.239 -17643.239 -17729.366 -17729.366 333.31976 333.31976 31245.978 31245.978 -1265.0934 -1265.0934 120000 -17641.139 -17641.139 -17727.992 -17727.992 336.13332 336.13332 31239.328 31239.328 731.23067 731.23067 Loop time of 8.18875 on 1 procs for 1000 steps with 2000 atoms Performance: 10.551 ns/day, 2.275 hours/ns, 122.119 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9262 | 7.9262 | 7.9262 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025474 | 0.025474 | 0.025474 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22596 | 0.22596 | 0.22596 | 0.0 | 2.76 Other | | 0.01109 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502065926249, Press = 0.582137739332697 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17641.139 -17641.139 -17727.992 -17727.992 336.13332 336.13332 31239.328 31239.328 731.23067 731.23067 121000 -17642.446 -17642.446 -17726.595 -17726.595 325.66689 325.66689 31236.398 31236.398 1953.7873 1953.7873 Loop time of 8.72005 on 1 procs for 1000 steps with 2000 atoms Performance: 9.908 ns/day, 2.422 hours/ns, 114.678 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5777 | 8.5777 | 8.5777 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02524 | 0.02524 | 0.02524 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10613 | 0.10613 | 0.10613 | 0.0 | 1.22 Other | | 0.01093 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495894843387, Press = 0.166242531839628 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17642.446 -17642.446 -17726.595 -17726.595 325.66689 325.66689 31236.398 31236.398 1953.7873 1953.7873 122000 -17643.132 -17643.132 -17728.014 -17728.014 328.49878 328.49878 31234.134 31234.134 688.44687 688.44687 Loop time of 9.41752 on 1 procs for 1000 steps with 2000 atoms Performance: 9.174 ns/day, 2.616 hours/ns, 106.185 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.215 | 9.215 | 9.215 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 1.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086257 | 0.086257 | 0.086257 | 0.0 | 0.92 Other | | 0.01105 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491743764997, Press = -0.0914237569541577 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17643.132 -17643.132 -17728.014 -17728.014 328.49878 328.49878 31234.134 31234.134 688.44687 688.44687 123000 -17641.185 -17641.185 -17727.24 -17727.24 333.04127 333.04127 31218.22 31218.22 3416.0785 3416.0785 Loop time of 9.75264 on 1 procs for 1000 steps with 2000 atoms Performance: 8.859 ns/day, 2.709 hours/ns, 102.536 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4903 | 9.4903 | 9.4903 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045246 | 0.045246 | 0.045246 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 1.70 Other | | 0.05113 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488953070128, Press = 0.373982408638654 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17641.185 -17641.185 -17727.24 -17727.24 333.04127 333.04127 31218.22 31218.22 3416.0785 3416.0785 124000 -17637.836 -17637.836 -17725.09 -17725.09 337.68466 337.68466 31251.331 31251.331 -155.71296 -155.71296 Loop time of 8.81217 on 1 procs for 1000 steps with 2000 atoms Performance: 9.805 ns/day, 2.448 hours/ns, 113.479 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6698 | 8.6698 | 8.6698 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02536 | 0.02536 | 0.02536 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10597 | 0.10597 | 0.10597 | 0.0 | 1.20 Other | | 0.011 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489653326065, Press = 0.342769691503365 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17637.836 -17637.836 -17725.09 -17725.09 337.68466 337.68466 31251.331 31251.331 -155.71296 -155.71296 125000 -17642.128 -17642.128 -17728.767 -17728.767 335.30433 335.30433 31186.416 31186.416 6043.0018 6043.0018 Loop time of 9.3785 on 1 procs for 1000 steps with 2000 atoms Performance: 9.213 ns/day, 2.605 hours/ns, 106.627 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1856 | 9.1856 | 9.1856 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15607 | 0.15607 | 0.15607 | 0.0 | 1.66 Other | | 0.01111 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510422486944, Press = 0.22233672898339 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17642.128 -17642.128 -17728.767 -17728.767 335.30433 335.30433 31186.416 31186.416 6043.0018 6043.0018 126000 -17640.679 -17640.679 -17729.605 -17729.605 344.15076 344.15076 31244.01 31244.01 -899.73884 -899.73884 Loop time of 8.38572 on 1 procs for 1000 steps with 2000 atoms Performance: 10.303 ns/day, 2.329 hours/ns, 119.250 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2442 | 8.2442 | 8.2442 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10552 | 0.10552 | 0.10552 | 0.0 | 1.26 Other | | 0.01089 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513656783703, Press = 0.258699890165831 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17640.679 -17640.679 -17729.605 -17729.605 344.15076 344.15076 31244.01 31244.01 -899.73884 -899.73884 127000 -17644.286 -17644.286 -17729.774 -17729.774 330.84832 330.84832 31229.798 31229.798 -259.81116 -259.81116 Loop time of 8.14615 on 1 procs for 1000 steps with 2000 atoms Performance: 10.606 ns/day, 2.263 hours/ns, 122.757 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9326 | 7.9326 | 7.9326 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065392 | 0.065392 | 0.065392 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13708 | 0.13708 | 0.13708 | 0.0 | 1.68 Other | | 0.01106 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.504277315183, Press = 0.25863568466805 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17644.286 -17644.286 -17729.774 -17729.774 330.84832 330.84832 31229.798 31229.798 -259.81116 -259.81116 128000 -17640.475 -17640.475 -17727.16 -17727.16 335.47959 335.47959 31220.37 31220.37 2214.1034 2214.1034 Loop time of 7.76671 on 1 procs for 1000 steps with 2000 atoms Performance: 11.124 ns/day, 2.157 hours/ns, 128.755 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5643 | 7.5643 | 7.5643 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 2.14 Other | | 0.01084 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498009943878, Press = 0.423138744860111 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17640.475 -17640.475 -17727.16 -17727.16 335.47959 335.47959 31220.37 31220.37 2214.1034 2214.1034 129000 -17644.606 -17644.606 -17729.977 -17729.977 330.39493 330.39493 31233.355 31233.355 -611.76633 -611.76633 Loop time of 7.90088 on 1 procs for 1000 steps with 2000 atoms Performance: 10.935 ns/day, 2.195 hours/ns, 126.568 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6688 | 7.6688 | 7.6688 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045055 | 0.045055 | 0.045055 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17611 | 0.17611 | 0.17611 | 0.0 | 2.23 Other | | 0.01084 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482376854018, Press = 0.258436845189845 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17644.606 -17644.606 -17729.977 -17729.977 330.39493 330.39493 31233.355 31233.355 -611.76633 -611.76633 130000 -17640.43 -17640.43 -17729.022 -17729.022 342.85855 342.85855 31262.67 31262.67 -4895.7274 -4895.7274 Loop time of 9.09182 on 1 procs for 1000 steps with 2000 atoms Performance: 9.503 ns/day, 2.526 hours/ns, 109.989 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8685 | 8.8685 | 8.8685 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045208 | 0.045208 | 0.045208 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 1.62 Other | | 0.03097 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474322745058, Press = -0.475956040221839 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17640.43 -17640.43 -17729.022 -17729.022 342.85855 342.85855 31262.67 31262.67 -4895.7274 -4895.7274 131000 -17641.645 -17641.645 -17727.846 -17727.846 333.60939 333.60939 31210.773 31210.773 4179.2919 4179.2919 Loop time of 9.19225 on 1 procs for 1000 steps with 2000 atoms Performance: 9.399 ns/day, 2.553 hours/ns, 108.787 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1356 | 9.1356 | 9.1356 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25907 | 0.25907 | 0.25907 | 0.0 | 2.74 Other | | 0.0312 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889502626691, Press = -0.0420450139640855 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17662.654 -17662.654 -17737.461 -17737.461 289.50934 289.50934 31176.489 31176.489 4207.0427 4207.0427 132000 -17660.077 -17660.077 -17738.257 -17738.257 302.56403 302.56403 31197.854 31197.854 1114.5944 1114.5944 Loop time of 9.25004 on 1 procs for 1000 steps with 2000 atoms Performance: 9.341 ns/day, 2.569 hours/ns, 108.108 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0074 | 9.0074 | 9.0074 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045077 | 0.045077 | 0.045077 | 0.0 | 0.49 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.18647 | 0.18647 | 0.18647 | 0.0 | 2.02 Other | | 0.01107 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89417157767, Press = 0.000714009272221639 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17660.077 -17660.077 -17738.257 -17738.257 302.56403 302.56403 31197.854 31197.854 1114.5944 1114.5944 133000 -17658.703 -17658.703 -17735.187 -17735.187 296.00155 296.00155 31192.114 31192.114 2624.2363 2624.2363 Loop time of 9.23675 on 1 procs for 1000 steps with 2000 atoms Performance: 9.354 ns/day, 2.566 hours/ns, 108.263 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0334 | 9.0334 | 9.0334 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065058 | 0.065058 | 0.065058 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 1.38 Other | | 0.0112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905435009018, Press = -0.472019436385801 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -17658.703 -17658.703 -17735.187 -17735.187 296.00155 296.00155 31192.114 31192.114 2624.2363 2624.2363 134000 -17661.522 -17661.522 -17735.952 -17735.952 288.05073 288.05073 31233.239 31233.239 -3684.2758 -3684.2758 Loop time of 9.19151 on 1 procs for 1000 steps with 2000 atoms Performance: 9.400 ns/day, 2.553 hours/ns, 108.796 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9281 | 8.9281 | 8.9281 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045173 | 0.045173 | 0.045173 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18703 | 0.18703 | 0.18703 | 0.0 | 2.03 Other | | 0.03122 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921788761029, Press = -0.176720405314023 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -17661.522 -17661.522 -17735.952 -17735.952 288.05073 288.05073 31233.239 31233.239 -3684.2758 -3684.2758 135000 -17658.881 -17658.881 -17735.583 -17735.583 296.84589 296.84589 31218.387 31218.387 -1574.0603 -1574.0603 Loop time of 8.93702 on 1 procs for 1000 steps with 2000 atoms Performance: 9.668 ns/day, 2.483 hours/ns, 111.894 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7236 | 8.7236 | 8.7236 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024958 | 0.024958 | 0.024958 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.17731 | 0.17731 | 0.17731 | 0.0 | 1.98 Other | | 0.01108 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926171645499, Press = 0.115412005140163 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -17658.881 -17658.881 -17735.583 -17735.583 296.84589 296.84589 31218.387 31218.387 -1574.0603 -1574.0603 136000 -17658.668 -17658.668 -17734.901 -17734.901 295.02982 295.02982 31189.219 31189.219 2781.4787 2781.4787 Loop time of 8.4516 on 1 procs for 1000 steps with 2000 atoms Performance: 10.223 ns/day, 2.348 hours/ns, 118.321 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2482 | 8.2482 | 8.2482 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045331 | 0.045331 | 0.045331 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 1.74 Other | | 0.01112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940915994846, Press = -0.146693312040011 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -17658.668 -17658.668 -17734.901 -17734.901 295.02982 295.02982 31189.219 31189.219 2781.4787 2781.4787 137000 -17664.846 -17664.846 -17739.729 -17739.729 289.80489 289.80489 31216.848 31216.848 -2532.95 -2532.95 Loop time of 9.38248 on 1 procs for 1000 steps with 2000 atoms Performance: 9.209 ns/day, 2.606 hours/ns, 106.582 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1793 | 9.1793 | 9.1793 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045053 | 0.045053 | 0.045053 | 0.0 | 0.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14704 | 0.14704 | 0.14704 | 0.0 | 1.57 Other | | 0.01107 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938471924216, Press = -0.443205807270629 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -17664.846 -17664.846 -17739.729 -17739.729 289.80489 289.80489 31216.848 31216.848 -2532.95 -2532.95 138000 -17658.943 -17658.943 -17734.153 -17734.153 291.06761 291.06761 31193.551 31193.551 2090.663 2090.663 Loop time of 9.03414 on 1 procs for 1000 steps with 2000 atoms Performance: 9.564 ns/day, 2.509 hours/ns, 110.691 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8112 | 8.8112 | 8.8112 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064924 | 0.064924 | 0.064924 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14682 | 0.14682 | 0.14682 | 0.0 | 1.63 Other | | 0.01116 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920770760677, Press = 0.147905835662571 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -17658.943 -17658.943 -17734.153 -17734.153 291.06761 291.06761 31193.551 31193.551 2090.663 2090.663 139000 -17659.341 -17659.341 -17737.396 -17737.396 302.08156 302.08156 31228.486 31228.486 -2701.0768 -2701.0768 Loop time of 8.01093 on 1 procs for 1000 steps with 2000 atoms Performance: 10.785 ns/day, 2.225 hours/ns, 124.829 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7474 | 7.7474 | 7.7474 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025137 | 0.025137 | 0.025137 | 0.0 | 0.31 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.22705 | 0.22705 | 0.22705 | 0.0 | 2.83 Other | | 0.01129 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924035292165, Press = -0.293362015206371 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -17659.341 -17659.341 -17737.396 -17737.396 302.08156 302.08156 31228.486 31228.486 -2701.0768 -2701.0768 140000 -17662.892 -17662.892 -17737.129 -17737.129 287.30512 287.30512 31201.245 31201.245 -1042.529 -1042.529 Loop time of 7.76995 on 1 procs for 1000 steps with 2000 atoms Performance: 11.120 ns/day, 2.158 hours/ns, 128.701 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6066 | 7.6066 | 7.6066 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045594 | 0.045594 | 0.045594 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10656 | 0.10656 | 0.10656 | 0.0 | 1.37 Other | | 0.01122 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929922005092, Press = -0.205146080270003 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -17662.892 -17662.892 -17737.129 -17737.129 287.30512 287.30512 31201.245 31201.245 -1042.529 -1042.529 141000 -17659.582 -17659.582 -17734.96 -17734.96 291.72112 291.72112 31227.748 31227.748 -1887.4565 -1887.4565 Loop time of 8.9338 on 1 procs for 1000 steps with 2000 atoms Performance: 9.671 ns/day, 2.482 hours/ns, 111.934 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8095 | 8.8095 | 8.8095 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02484 | 0.02484 | 0.02484 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088362 | 0.088362 | 0.088362 | 0.0 | 0.99 Other | | 0.0111 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91745836045, Press = -0.194369041279506 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -17659.582 -17659.582 -17734.96 -17734.96 291.72112 291.72112 31227.748 31227.748 -1887.4565 -1887.4565 142000 -17656.502 -17656.502 -17733.429 -17733.429 297.71689 297.71689 31211.769 31211.769 473.22751 473.22751 Loop time of 7.35691 on 1 procs for 1000 steps with 2000 atoms Performance: 11.744 ns/day, 2.044 hours/ns, 135.927 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1745 | 7.1745 | 7.1745 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045029 | 0.045029 | 0.045029 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12617 | 0.12617 | 0.12617 | 0.0 | 1.71 Other | | 0.01117 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919430984554, Press = -0.393775953718488 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -17656.502 -17656.502 -17733.429 -17733.429 297.71689 297.71689 31211.769 31211.769 473.22751 473.22751 143000 -17660.551 -17660.551 -17734.623 -17734.623 286.66727 286.66727 31232.351 31232.351 -2171.8939 -2171.8939 Loop time of 8.32359 on 1 procs for 1000 steps with 2000 atoms Performance: 10.380 ns/day, 2.312 hours/ns, 120.141 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0757 | 8.0757 | 8.0757 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025042 | 0.025042 | 0.025042 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21172 | 0.21172 | 0.21172 | 0.0 | 2.54 Other | | 0.01109 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934379395798, Press = 0.0181202041954018 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -17660.551 -17660.551 -17734.623 -17734.623 286.66727 286.66727 31232.351 31232.351 -2171.8939 -2171.8939 144000 -17662.847 -17662.847 -17737.517 -17737.517 288.98295 288.98295 31227.857 31227.857 -3015.3822 -3015.3822 Loop time of 7.72139 on 1 procs for 1000 steps with 2000 atoms Performance: 11.190 ns/day, 2.145 hours/ns, 129.510 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5375 | 7.5375 | 7.5375 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045338 | 0.045338 | 0.045338 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1272 | 0.1272 | 0.1272 | 0.0 | 1.65 Other | | 0.01135 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936810472651, Press = -0.30610921341812 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -17662.847 -17662.847 -17737.517 -17737.517 288.98295 288.98295 31227.857 31227.857 -3015.3822 -3015.3822 145000 -17659.819 -17659.819 -17734.476 -17734.476 288.92956 288.92956 31226.374 31226.374 -1411.2444 -1411.2444 Loop time of 8.77433 on 1 procs for 1000 steps with 2000 atoms Performance: 9.847 ns/day, 2.437 hours/ns, 113.969 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5312 | 8.5312 | 8.5312 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065273 | 0.065273 | 0.065273 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16651 | 0.16651 | 0.16651 | 0.0 | 1.90 Other | | 0.01131 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92767887048, Press = -0.211257318499394 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -17659.819 -17659.819 -17734.476 -17734.476 288.92956 288.92956 31226.374 31226.374 -1411.2444 -1411.2444 146000 -17664.448 -17664.448 -17739.502 -17739.502 290.46399 290.46399 31199.211 31199.211 625.43448 625.43448 Loop time of 8.3453 on 1 procs for 1000 steps with 2000 atoms Performance: 10.353 ns/day, 2.318 hours/ns, 119.828 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1422 | 8.1422 | 8.1422 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045428 | 0.045428 | 0.045428 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12646 | 0.12646 | 0.12646 | 0.0 | 1.52 Other | | 0.03118 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91030008248, Press = 0.0239596537460083 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -17664.448 -17664.448 -17739.502 -17739.502 290.46399 290.46399 31199.211 31199.211 625.43448 625.43448 147000 -17660.064 -17660.064 -17737.148 -17737.148 298.32289 298.32289 31243.304 31243.304 -5512.8501 -5512.8501 Loop time of 8.16032 on 1 procs for 1000 steps with 2000 atoms Performance: 10.588 ns/day, 2.267 hours/ns, 122.544 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8372 | 7.8372 | 7.8372 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074799 | 0.074799 | 0.074799 | 0.0 | 0.92 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21725 | 0.21725 | 0.21725 | 0.0 | 2.66 Other | | 0.03102 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905943859247, Press = -0.0794422145220498 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -17660.064 -17660.064 -17737.148 -17737.148 298.32289 298.32289 31243.304 31243.304 -5512.8501 -5512.8501 148000 -17657.516 -17657.516 -17734.685 -17734.685 298.64991 298.64991 31234.191 31234.191 -2595.832 -2595.832 Loop time of 8.7568 on 1 procs for 1000 steps with 2000 atoms Performance: 9.867 ns/day, 2.432 hours/ns, 114.197 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5935 | 8.5935 | 8.5935 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 1.45 Other | | 0.01136 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908881703008, Press = -0.0944708158146907 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -17657.516 -17657.516 -17734.685 -17734.685 298.64991 298.64991 31234.191 31234.191 -2595.832 -2595.832 149000 -17662.068 -17662.068 -17738.371 -17738.371 295.30039 295.30039 31193.419 31193.419 1079.6509 1079.6509 Loop time of 8.83758 on 1 procs for 1000 steps with 2000 atoms Performance: 9.776 ns/day, 2.455 hours/ns, 113.153 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6349 | 8.6349 | 8.6349 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024856 | 0.024856 | 0.024856 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14662 | 0.14662 | 0.14662 | 0.0 | 1.66 Other | | 0.03121 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928086370272, Press = 0.085794082538302 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -17662.068 -17662.068 -17738.371 -17738.371 295.30039 295.30039 31193.419 31193.419 1079.6509 1079.6509 150000 -17660.924 -17660.924 -17736.372 -17736.372 291.99165 291.99165 31200.507 31200.507 1009.1626 1009.1626 Loop time of 7.6648 on 1 procs for 1000 steps with 2000 atoms Performance: 11.272 ns/day, 2.129 hours/ns, 130.467 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4282 | 7.4282 | 7.4282 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15995 | 0.15995 | 0.15995 | 0.0 | 2.09 Other | | 0.03123 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931484258037, Press = 0.0559781778229872 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -17660.924 -17660.924 -17736.372 -17736.372 291.99165 291.99165 31200.507 31200.507 1009.1626 1009.1626 151000 -17658.381 -17658.381 -17734.558 -17734.558 294.81355 294.81355 31189.512 31189.512 3960.823 3960.823 Loop time of 7.83158 on 1 procs for 1000 steps with 2000 atoms Performance: 11.032 ns/day, 2.175 hours/ns, 127.688 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6493 | 7.6493 | 7.6493 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 1.87 Other | | 0.01095 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930021692836, Press = -0.319973953523995 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -17658.381 -17658.381 -17734.558 -17734.558 294.81355 294.81355 31189.512 31189.512 3960.823 3960.823 152000 -17658.671 -17658.671 -17735.312 -17735.312 296.60781 296.60781 31215.455 31215.455 -936.55571 -936.55571 Loop time of 8.38869 on 1 procs for 1000 steps with 2000 atoms Performance: 10.300 ns/day, 2.330 hours/ns, 119.208 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2455 | 8.2455 | 8.2455 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10688 | 0.10688 | 0.10688 | 0.0 | 1.27 Other | | 0.01116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930309033321, Press = -0.371274827739188 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -17658.671 -17658.671 -17735.312 -17735.312 296.60781 296.60781 31215.455 31215.455 -936.55571 -936.55571 153000 -17658.765 -17658.765 -17736.842 -17736.842 302.16642 31247.378 31247.378 -1625.7009 -1625.7009 Loop time of 8.16247 on 1 procs for 1000 steps with 2000 atoms Performance: 10.585 ns/day, 2.267 hours/ns, 122.512 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.939 | 7.939 | 7.939 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045315 | 0.045315 | 0.045315 | 0.0 | 0.56 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.80 Other | | 0.03118 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397151336985, Press = 0.0608438760027044 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -17642.529 -17642.529 -17727.773 -17727.773 329.90513 329.90513 31247.378 31247.378 -1625.7009 -1625.7009 154000 -17642.113 -17642.113 -17728.596 -17728.596 334.69892 334.69892 31236.766 31236.766 -131.83269 -131.83269 Loop time of 8.30167 on 1 procs for 1000 steps with 2000 atoms Performance: 10.408 ns/day, 2.306 hours/ns, 120.458 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1597 | 8.1597 | 8.1597 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024749 | 0.024749 | 0.024749 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10631 | 0.10631 | 0.10631 | 0.0 | 1.28 Other | | 0.01091 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406275134813, Press = 0.0601710469826791 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -17642.113 -17642.113 -17728.596 -17728.596 334.69892 334.69892 31236.766 31236.766 -131.83269 -131.83269 155000 -17636.409 -17636.409 -17727.391 -17727.391 352.10659 352.10659 31268.76 31268.76 -3684.235 -3684.235 Loop time of 8.09068 on 1 procs for 1000 steps with 2000 atoms Performance: 10.679 ns/day, 2.247 hours/ns, 123.599 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.928 | 7.928 | 7.928 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025262 | 0.025262 | 0.025262 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12627 | 0.12627 | 0.12627 | 0.0 | 1.56 Other | | 0.01109 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419762969721, Press = 0.293293372182966 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -17636.409 -17636.409 -17727.391 -17727.391 352.10659 352.10659 31268.76 31268.76 -3684.235 -3684.235 156000 -17641.198 -17641.198 -17727.937 -17727.937 335.69235 335.69235 31257.514 31257.514 -2355.509 -2355.509 Loop time of 8.2497 on 1 procs for 1000 steps with 2000 atoms Performance: 10.473 ns/day, 2.292 hours/ns, 121.217 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0059 | 8.0059 | 8.0059 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18761 | 0.18761 | 0.18761 | 0.0 | 2.27 Other | | 0.03105 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429178229248, Press = 0.239020278464692 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -17641.198 -17641.198 -17727.937 -17727.937 335.69235 335.69235 31257.514 31257.514 -2355.509 -2355.509 157000 -17643.669 -17643.669 -17728.404 -17728.404 327.93463 327.93463 31215.378 31215.378 2230.7464 2230.7464 Loop time of 7.52925 on 1 procs for 1000 steps with 2000 atoms Performance: 11.475 ns/day, 2.091 hours/ns, 132.815 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 | 7.3253 | 7.3253 | 7.3253 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064967 | 0.064967 | 0.064967 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 1.70 Other | | 0.01094 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431046846414, Press = 0.424961333500128 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -17643.669 -17643.669 -17728.404 -17728.404 327.93463 327.93463 31215.378 31215.378 2230.7464 2230.7464 158000 -17639.213 -17639.213 -17727.949 -17727.949 343.41686 343.41686 31227.853 31227.853 1248.1095 1248.1095 Loop time of 6.36814 on 1 procs for 1000 steps with 2000 atoms Performance: 13.568 ns/day, 1.769 hours/ns, 157.032 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2056 | 6.2056 | 6.2056 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12691 | 0.12691 | 0.12691 | 0.0 | 1.99 Other | | 0.01076 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44745395136, Press = 0.209773214258328 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -17639.213 -17639.213 -17727.949 -17727.949 343.41686 343.41686 31227.853 31227.853 1248.1095 1248.1095 159000 -17640.157 -17640.157 -17725.52 -17725.52 330.36525 330.36525 31234.342 31234.342 2994.5739 2994.5739 Loop time of 7.39336 on 1 procs for 1000 steps with 2000 atoms Performance: 11.686 ns/day, 2.054 hours/ns, 135.256 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 | 7.1804 | 7.1804 | 7.1804 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065069 | 0.065069 | 0.065069 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11709 | 0.11709 | 0.11709 | 0.0 | 1.58 Other | | 0.03079 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455304420632, Press = 0.738226348728045 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -17640.157 -17640.157 -17725.52 -17725.52 330.36525 330.36525 31234.342 31234.342 2994.5739 2994.5739 160000 -17641.798 -17641.798 -17729.18 -17729.18 338.17776 338.17776 31221.811 31221.811 2281.1984 2281.1984 Loop time of 7.14871 on 1 procs for 1000 steps with 2000 atoms Performance: 12.086 ns/day, 1.986 hours/ns, 139.885 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9864 | 6.9864 | 6.9864 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044863 | 0.044863 | 0.044863 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10641 | 0.10641 | 0.10641 | 0.0 | 1.49 Other | | 0.01097 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471056673175, Press = 0.501063900133078 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -17641.798 -17641.798 -17729.18 -17729.18 338.17776 338.17776 31221.811 31221.811 2281.1984 2281.1984 161000 -17642.989 -17642.989 -17727.12 -17727.12 325.59873 325.59873 31271.48 31271.48 -4745.2439 -4745.2439 Loop time of 7.42777 on 1 procs for 1000 steps with 2000 atoms Performance: 11.632 ns/day, 2.063 hours/ns, 134.630 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.206 | 7.206 | 7.206 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044948 | 0.044948 | 0.044948 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16573 | 0.16573 | 0.16573 | 0.0 | 2.23 Other | | 0.01104 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461715615372, Press = 0.650133989663407 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -17642.989 -17642.989 -17727.12 -17727.12 325.59873 325.59873 31271.48 31271.48 -4745.2439 -4745.2439 162000 -17645.626 -17645.626 -17729.249 -17729.249 323.63218 323.63218 31251.896 31251.896 -2648.164 -2648.164 Loop time of 6.41226 on 1 procs for 1000 steps with 2000 atoms Performance: 13.474 ns/day, 1.781 hours/ns, 155.951 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2492 | 6.2492 | 6.2492 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12744 | 0.12744 | 0.12744 | 0.0 | 1.99 Other | | 0.01088 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456312075446, Press = 0.0381856442484801 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -17645.626 -17645.626 -17729.249 -17729.249 323.63218 323.63218 31251.896 31251.896 -2648.164 -2648.164 163000 -17642.15 -17642.15 -17726.374 -17726.374 325.95603 325.95603 31207.515 31207.515 5305.2126 5305.2126 Loop time of 6.72699 on 1 procs for 1000 steps with 2000 atoms Performance: 12.844 ns/day, 1.869 hours/ns, 148.655 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5747 | 6.5747 | 6.5747 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039243 | 0.039243 | 0.039243 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10129 | 0.10129 | 0.10129 | 0.0 | 1.51 Other | | 0.01169 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439508400116, Press = 0.160604981963523 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -17642.15 -17642.15 -17726.374 -17726.374 325.95603 325.95603 31207.515 31207.515 5305.2126 5305.2126 164000 -17638.614 -17638.614 -17726.361 -17726.361 339.5916 339.5916 31251.387 31251.387 -1327.5076 -1327.5076 Loop time of 10.6091 on 1 procs for 1000 steps with 2000 atoms Performance: 8.144 ns/day, 2.947 hours/ns, 94.259 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066866 | 0.066866 | 0.066866 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 1.42 Other | | 0.05167 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440753638257, Press = 0.587200142797872 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -17638.614 -17638.614 -17726.361 -17726.361 339.5916 339.5916 31251.387 31251.387 -1327.5076 -1327.5076 165000 -17641.793 -17641.793 -17728.01 -17728.01 333.66727 333.66727 31244.86 31244.86 -461.10632 -461.10632 Loop time of 10.5106 on 1 procs for 1000 steps with 2000 atoms Performance: 8.220 ns/day, 2.920 hours/ns, 95.142 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.222 | 10.222 | 10.222 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067091 | 0.067091 | 0.067091 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21022 | 0.21022 | 0.21022 | 0.0 | 2.00 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446220213276, Press = 0.155740683369432 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -17641.793 -17641.793 -17728.01 -17728.01 333.66727 333.66727 31244.86 31244.86 -461.10632 -461.10632 166000 -17636.194 -17636.194 -17725.969 -17725.969 347.43908 347.43908 31249.458 31249.458 -381.18184 -381.18184 Loop time of 7.20802 on 1 procs for 1000 steps with 2000 atoms Performance: 11.987 ns/day, 2.002 hours/ns, 138.734 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0003 | 7.0003 | 7.0003 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046092 | 0.046092 | 0.046092 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 2.08 Other | | 0.01161 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46350543181, Press = 0.269212600527606 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -17636.194 -17636.194 -17725.969 -17725.969 347.43908 347.43908 31249.458 31249.458 -381.18184 -381.18184 167000 -17640.692 -17640.692 -17727.773 -17727.773 337.01323 337.01323 31253.203 31253.203 -949.91789 -949.91789 Loop time of 9.01886 on 1 procs for 1000 steps with 2000 atoms Performance: 9.580 ns/day, 2.505 hours/ns, 110.879 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7774 | 8.7774 | 8.7774 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17219 | 0.17219 | 0.17219 | 0.0 | 1.91 Other | | 0.03195 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466800300022, Press = 0.326155008540438 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -17640.692 -17640.692 -17727.773 -17727.773 337.01323 337.01323 31253.203 31253.203 -949.91789 -949.91789 168000 -17647.524 -17647.524 -17730.824 -17730.824 322.37801 322.37801 31197.875 31197.875 4345.4508 4345.4508 Loop time of 9.44059 on 1 procs for 1000 steps with 2000 atoms Performance: 9.152 ns/day, 2.622 hours/ns, 105.926 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2129 | 9.2129 | 9.2129 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066946 | 0.066946 | 0.066946 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1292 | 0.1292 | 0.1292 | 0.0 | 1.37 Other | | 0.03147 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.452616962439, Press = 0.424412055230833 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -17647.524 -17647.524 -17730.824 -17730.824 322.37801 322.37801 31197.875 31197.875 4345.4508 4345.4508 169000 -17641.112 -17641.112 -17726.097 -17726.097 328.90167 328.90167 31227.82 31227.82 2330.1489 2330.1489 Loop time of 9.46708 on 1 procs for 1000 steps with 2000 atoms Performance: 9.126 ns/day, 2.630 hours/ns, 105.629 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1796 | 9.1796 | 9.1796 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046672 | 0.046672 | 0.046672 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20926 | 0.20926 | 0.20926 | 0.0 | 2.21 Other | | 0.03155 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440510096409, Press = 0.143017845093139 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -17641.112 -17641.112 -17726.097 -17726.097 328.90167 328.90167 31227.82 31227.82 2330.1489 2330.1489 170000 -17641.975 -17641.975 -17728.339 -17728.339 334.23665 334.23665 31213.691 31213.691 3058.866 3058.866 Loop time of 10.1725 on 1 procs for 1000 steps with 2000 atoms Performance: 8.493 ns/day, 2.826 hours/ns, 98.304 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9845 | 9.9845 | 9.9845 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046718 | 0.046718 | 0.046718 | 0.0 | 0.46 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 1.27 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438290272309, Press = 0.280681247692104 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -17641.975 -17641.975 -17728.339 -17728.339 334.23665 334.23665 31213.691 31213.691 3058.866 3058.866 171000 -17638.316 -17638.316 -17725.091 -17725.091 335.82902 335.82902 31254.932 31254.932 -186.02115 -186.02115 Loop time of 9.52521 on 1 procs for 1000 steps with 2000 atoms Performance: 9.071 ns/day, 2.646 hours/ns, 104.985 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2828 | 9.2828 | 9.2828 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047066 | 0.047066 | 0.047066 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18374 | 0.18374 | 0.18374 | 0.0 | 1.93 Other | | 0.01154 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457399501325, Press = 0.425910889067712 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -17638.316 -17638.316 -17725.091 -17725.091 335.82902 335.82902 31254.932 31254.932 -186.02115 -186.02115 172000 -17642.848 -17642.848 -17726.185 -17726.185 322.52152 322.52152 31224.438 31224.438 1871.8555 1871.8555 Loop time of 10.1629 on 1 procs for 1000 steps with 2000 atoms Performance: 8.502 ns/day, 2.823 hours/ns, 98.397 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8957 | 9.8957 | 9.8957 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026582 | 0.026582 | 0.026582 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22911 | 0.22911 | 0.22911 | 0.0 | 2.25 Other | | 0.01144 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466023150778, Press = 0.524237445684922 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -17642.848 -17642.848 -17726.185 -17726.185 322.52152 322.52152 31224.438 31224.438 1871.8555 1871.8555 173000 -17642.183 -17642.183 -17727.577 -17727.577 330.48497 330.48497 31238.853 31238.853 243.57488 243.57488 Loop time of 8.5324 on 1 procs for 1000 steps with 2000 atoms Performance: 10.126 ns/day, 2.370 hours/ns, 117.200 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3449 | 8.3449 | 8.3449 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 1.74 Other | | 0.01157 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477437644365, Press = 0.455508449745972 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -17642.183 -17642.183 -17727.577 -17727.577 330.48497 330.48497 31238.853 31238.853 243.57488 243.57488 174000 -17640.909 -17640.909 -17726.539 -17726.539 331.3946 331.3946 31270.569 31270.569 -3817.6317 -3817.6317 Loop time of 9.20865 on 1 procs for 1000 steps with 2000 atoms Performance: 9.382 ns/day, 2.558 hours/ns, 108.594 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9199 | 8.9199 | 8.9199 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04684 | 0.04684 | 0.04684 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 1.85 Other | | 0.07159 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472631790161, Press = 0.174848347354845 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -17640.909 -17640.909 -17726.539 -17726.539 331.3946 331.3946 31270.569 31270.569 -3817.6317 -3817.6317 175000 -17648.127 -17648.127 -17729.92 -17729.92 316.54913 316.54913 31248.658 31248.658 -2358.7616 -2358.7616 Loop time of 8.86153 on 1 procs for 1000 steps with 2000 atoms Performance: 9.750 ns/day, 2.462 hours/ns, 112.847 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6133 | 8.6133 | 8.6133 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047569 | 0.047569 | 0.047569 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 2.13 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455053429745, Press = 0.672070549392716 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -17648.127 -17648.127 -17729.92 -17729.92 316.54913 316.54913 31248.658 31248.658 -2358.7616 -2358.7616 176000 -17641.307 -17641.307 -17726.337 -17726.337 329.07594 329.07594 31225.521 31225.521 3106.9335 3106.9335 Loop time of 8.627 on 1 procs for 1000 steps with 2000 atoms Performance: 10.015 ns/day, 2.396 hours/ns, 115.915 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.417 | 8.417 | 8.417 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087773 | 0.087773 | 0.087773 | 0.0 | 1.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11047 | 0.11047 | 0.11047 | 0.0 | 1.28 Other | | 0.01175 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442541418682, Press = 0.218991352436256 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -17641.307 -17641.307 -17726.337 -17726.337 329.07594 329.07594 31225.521 31225.521 3106.9335 3106.9335 177000 -17643.064 -17643.064 -17729.022 -17729.022 332.66572 332.66572 31218.574 31218.574 1825.3454 1825.3454 Loop time of 9.81992 on 1 procs for 1000 steps with 2000 atoms Performance: 8.798 ns/day, 2.728 hours/ns, 101.834 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5696 | 9.5696 | 9.5696 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027403 | 0.027403 | 0.027403 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.95 Other | | 0.03175 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430956169146, Press = 0.0429990553295412 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -17643.064 -17643.064 -17729.022 -17729.022 332.66572 332.66572 31218.574 31218.574 1825.3454 1825.3454 178000 -17644.162 -17644.162 -17727.906 -17727.906 324.09789 324.09789 31234.215 31234.215 -141.90548 -141.90548 Loop time of 8.9531 on 1 procs for 1000 steps with 2000 atoms Performance: 9.650 ns/day, 2.487 hours/ns, 111.693 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8049 | 8.8049 | 8.8049 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.090041 | 0.090041 | 0.090041 | 0.0 | 1.01 Other | | 0.03151 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425698398297, Press = 0.117748149178403 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -17644.162 -17644.162 -17727.906 -17727.906 324.09789 324.09789 31234.215 31234.215 -141.90548 -141.90548 179000 -17641.386 -17641.386 -17727.811 -17727.811 334.4711 334.4711 31260.938 31260.938 -3043.7732 -3043.7732 Loop time of 9.75875 on 1 procs for 1000 steps with 2000 atoms Performance: 8.854 ns/day, 2.711 hours/ns, 102.472 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5099 | 9.5099 | 9.5099 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067054 | 0.067054 | 0.067054 | 0.0 | 0.69 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 1.74 Other | | 0.01157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421675687376, Press = 0.1278129271767 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -17641.386 -17641.386 -17727.811 -17727.811 334.4711 334.4711 31260.938 31260.938 -3043.7732 -3043.7732 180000 -17646.061 -17646.061 -17729.384 -17729.384 322.46626 322.46626 31224.602 31224.602 1337.4684 1337.4684 Loop time of 8.74607 on 1 procs for 1000 steps with 2000 atoms Performance: 9.879 ns/day, 2.429 hours/ns, 114.337 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5545 | 8.5545 | 8.5545 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047028 | 0.047028 | 0.047028 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13247 | 0.13247 | 0.13247 | 0.0 | 1.51 Other | | 0.01205 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405430007835, Press = 0.462339978226111 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -17646.061 -17646.061 -17729.384 -17729.384 322.46626 322.46626 31224.602 31224.602 1337.4684 1337.4684 181000 -17643.212 -17643.212 -17729.97 -17729.97 335.7633 335.7633 31218.08 31218.08 1637.1824 1637.1824 Loop time of 9.00884 on 1 procs for 1000 steps with 2000 atoms Performance: 9.591 ns/day, 2.502 hours/ns, 111.002 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7586 | 8.7586 | 8.7586 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 0.52 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19145 | 0.19145 | 0.19145 | 0.0 | 2.13 Other | | 0.01184 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403387989189, Press = 0.318119442119006 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -17643.212 -17643.212 -17729.97 -17729.97 335.7633 335.7633 31218.08 31218.08 1637.1824 1637.1824 182000 -17640.383 -17640.383 -17725.646 -17725.646 329.97895 329.97895 31245.046 31245.046 -131.45758 -131.45758 Loop time of 7.92214 on 1 procs for 1000 steps with 2000 atoms Performance: 10.906 ns/day, 2.201 hours/ns, 126.228 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7113 | 7.7113 | 7.7113 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027096 | 0.027096 | 0.027096 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17194 | 0.17194 | 0.17194 | 0.0 | 2.17 Other | | 0.01179 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411294950882, Press = 0.125346044705 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -17640.383 -17640.383 -17725.646 -17725.646 329.97895 329.97895 31245.046 31245.046 -131.45758 -131.45758 183000 -17643.463 -17643.463 -17727.789 -17727.789 326.35046 326.35046 31241.247 31241.247 -1403.8784 -1403.8784 Loop time of 9.4281 on 1 procs for 1000 steps with 2000 atoms Performance: 9.164 ns/day, 2.619 hours/ns, 106.066 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1376 | 9.1376 | 9.1376 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08721 | 0.08721 | 0.08721 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19116 | 0.19116 | 0.19116 | 0.0 | 2.03 Other | | 0.01209 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416493398748, Press = 0.215316281279757 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -17643.463 -17643.463 -17727.789 -17727.789 326.35046 326.35046 31241.247 31241.247 -1403.8784 -1403.8784 184000 -17641.559 -17641.559 -17728.681 -17728.681 337.17257 337.17257 31249.866 31249.866 -2360.7502 -2360.7502 Loop time of 11.9624 on 1 procs for 1000 steps with 2000 atoms Performance: 7.223 ns/day, 3.323 hours/ns, 83.595 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088718 | 0.088718 | 0.088718 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27373 | 0.27373 | 0.27373 | 0.0 | 2.29 Other | | 0.0123 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415373770497, Press = 0.0253543925758609 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -17641.559 -17641.559 -17728.681 -17728.681 337.17257 337.17257 31249.866 31249.866 -2360.7502 -2360.7502 185000 -17645.753 -17645.753 -17729.647 -17729.647 324.67892 324.67892 31253.667 31253.667 -3226.2353 -3226.2353 Loop time of 10.8495 on 1 procs for 1000 steps with 2000 atoms Performance: 7.964 ns/day, 3.014 hours/ns, 92.170 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048324 | 0.048324 | 0.048324 | 0.0 | 0.45 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15296 | 0.15296 | 0.15296 | 0.0 | 1.41 Other | | 0.01211 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408616482994, Press = 0.187279388049323 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -17645.753 -17645.753 -17729.647 -17729.647 324.67892 324.67892 31253.667 31253.667 -3226.2353 -3226.2353 186000 -17639.924 -17639.924 -17726.643 -17726.643 335.6098 335.6098 31235.016 31235.016 999.60462 999.60462 Loop time of 11.1097 on 1 procs for 1000 steps with 2000 atoms Performance: 7.777 ns/day, 3.086 hours/ns, 90.012 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.775 | 10.775 | 10.775 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028331 | 0.028331 | 0.028331 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23372 | 0.23372 | 0.23372 | 0.0 | 2.10 Other | | 0.07245 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391643422183, Press = 0.118603007690231 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -17639.924 -17639.924 -17726.643 -17726.643 335.6098 335.6098 31235.016 31235.016 999.60462 999.60462 187000 -17642.579 -17642.579 -17730.483 -17730.483 340.19918 340.19918 31228.617 31228.617 -222.25669 -222.25669 Loop time of 11.4589 on 1 procs for 1000 steps with 2000 atoms Performance: 7.540 ns/day, 3.183 hours/ns, 87.268 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.215 | 11.215 | 11.215 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087922 | 0.087922 | 0.087922 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1442 | 0.1442 | 0.1442 | 0.0 | 1.26 Other | | 0.01205 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.387134622505, Press = 0.2918700032285 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -17642.579 -17642.579 -17730.483 -17730.483 340.19918 340.19918 31228.617 31228.617 -222.25669 -222.25669 188000 -17646.698 -17646.698 -17730.62 -17730.62 324.78813 324.78813 31232.947 31232.947 -471.76055 -471.76055 Loop time of 10.7128 on 1 procs for 1000 steps with 2000 atoms Performance: 8.065 ns/day, 2.976 hours/ns, 93.346 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.5 | 10.5 | 10.5 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048169 | 0.048169 | 0.048169 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15277 | 0.15277 | 0.15277 | 0.0 | 1.43 Other | | 0.01208 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377749351311, Press = 0.174101262091348 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -17646.698 -17646.698 -17730.62 -17730.62 324.78813 324.78813 31232.947 31232.947 -471.76055 -471.76055 189000 -17640.146 -17640.146 -17725.85 -17725.85 331.6831 331.6831 31253.305 31253.305 -1613.2644 -1613.2644 Loop time of 11.0245 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.707 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088406 | 0.088406 | 0.088406 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27406 | 0.27406 | 0.27406 | 0.0 | 2.49 Other | | 0.01212 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364807443133, Press = -0.0291481473499538 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -17640.146 -17640.146 -17725.85 -17725.85 331.6831 331.6831 31253.305 31253.305 -1613.2644 -1613.2644 190000 -17642.496 -17642.496 -17728.432 -17728.432 332.57965 332.57965 31243.024 31243.024 -2032.7141 -2032.7141 Loop time of 11.1357 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.801 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078373 | 0.078373 | 0.078373 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24449 | 0.24449 | 0.24449 | 0.0 | 2.20 Other | | 0.05217 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350967517457, Press = -0.158481749133928 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -17642.496 -17642.496 -17728.432 -17728.432 332.57965 332.57965 31243.024 31243.024 -2032.7141 -2032.7141 191000 -17642.47 -17642.47 -17728.256 -17728.256 332.00325 332.00325 31230.09 31230.09 869.47556 869.47556 Loop time of 11.5898 on 1 procs for 1000 steps with 2000 atoms Performance: 7.455 ns/day, 3.219 hours/ns, 86.283 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.297 | 11.297 | 11.297 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17259 | 0.17259 | 0.17259 | 0.0 | 1.49 Other | | 0.01201 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362140499203, Press = 0.237254781641761 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -17642.47 -17642.47 -17728.256 -17728.256 332.00325 332.00325 31230.09 31230.09 869.47556 869.47556 192000 -17638.505 -17638.505 -17725.303 -17725.303 335.91814 335.91814 31254.069 31254.069 -1392.2383 -1392.2383 Loop time of 10.5779 on 1 procs for 1000 steps with 2000 atoms Performance: 8.168 ns/day, 2.938 hours/ns, 94.536 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068307 | 0.068307 | 0.068307 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 1.54 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373687014843, Press = 0.125780907510192 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -17638.505 -17638.505 -17725.303 -17725.303 335.91814 335.91814 31254.069 31254.069 -1392.2383 -1392.2383 193000 -17642.796 -17642.796 -17730.19 -17730.19 338.22656 338.22656 31213.029 31213.029 1504.9475 1504.9475 Loop time of 11.2258 on 1 procs for 1000 steps with 2000 atoms Performance: 7.697 ns/day, 3.118 hours/ns, 89.080 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088618 | 0.088618 | 0.088618 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21335 | 0.21335 | 0.21335 | 0.0 | 1.90 Other | | 0.01205 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383957591473, Press = 0.454798520607573 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -17642.796 -17642.796 -17730.19 -17730.19 338.22656 338.22656 31213.029 31213.029 1504.9475 1504.9475 194000 -17643.249 -17643.249 -17728.786 -17728.786 331.03917 331.03917 31215.592 31215.592 2775.9613 2775.9613 Loop time of 11.2439 on 1 procs for 1000 steps with 2000 atoms Performance: 7.684 ns/day, 3.123 hours/ns, 88.937 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068697 | 0.068697 | 0.068697 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19402 | 0.19402 | 0.19402 | 0.0 | 1.73 Other | | 0.01233 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391488910982, Press = 0.617893727087039 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -17643.249 -17643.249 -17728.786 -17728.786 331.03917 331.03917 31215.592 31215.592 2775.9613 2775.9613 195000 -17641.405 -17641.405 -17727.236 -17727.236 332.17504 332.17504 31243.218 31243.218 -678.74222 -678.74222 Loop time of 10.6819 on 1 procs for 1000 steps with 2000 atoms Performance: 8.088 ns/day, 2.967 hours/ns, 93.616 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11804 | 0.11804 | 0.11804 | 0.0 | 1.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16274 | 0.16274 | 0.16274 | 0.0 | 1.52 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.387020284804, Press = 0.1188094841003 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -17641.405 -17641.405 -17727.236 -17727.236 332.17504 332.17504 31243.218 31243.218 -678.74222 -678.74222 196000 -17641.836 -17641.836 -17728 -17728 333.46435 333.46435 31245.2 31245.2 -935.00856 -935.00856 Loop time of 10.6366 on 1 procs for 1000 steps with 2000 atoms Performance: 8.123 ns/day, 2.955 hours/ns, 94.015 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087665 | 0.087665 | 0.087665 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29222 | 0.29222 | 0.29222 | 0.0 | 2.75 Other | | 0.01208 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382016437188, Press = -0.192516260914005 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -17641.836 -17641.836 -17728 -17728 333.46435 333.46435 31245.2 31245.2 -935.00856 -935.00856 197000 -17647.118 -17647.118 -17730.708 -17730.708 323.50184 323.50184 31240.395 31240.395 -1251.314 -1251.314 Loop time of 10.7299 on 1 procs for 1000 steps with 2000 atoms Performance: 8.052 ns/day, 2.981 hours/ns, 93.197 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068298 | 0.068298 | 0.068298 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13289 | 0.13289 | 0.13289 | 0.0 | 1.24 Other | | 0.03211 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375862203482, Press = 0.257845854628972 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -17647.118 -17647.118 -17730.708 -17730.708 323.50184 323.50184 31240.395 31240.395 -1251.314 -1251.314 198000 -17640.576 -17640.576 -17727.298 -17727.298 335.62327 335.62327 31232.646 31232.646 -749.53831 -749.53831 Loop time of 10.5409 on 1 procs for 1000 steps with 2000 atoms Performance: 8.197 ns/day, 2.928 hours/ns, 94.869 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087714 | 0.087714 | 0.087714 | 0.0 | 0.83 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1924 | 0.1924 | 0.1924 | 0.0 | 1.83 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361545432098, Press = 0.0454956658878068 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -17640.576 -17640.576 -17727.298 -17727.298 335.62327 335.62327 31232.646 31232.646 -749.53831 -749.53831 199000 -17642.418 -17642.418 -17728.774 -17728.774 334.20345 334.20345 31243.403 31243.403 -538.20853 -538.20853 Loop time of 10.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 8.178 ns/day, 2.935 hours/ns, 94.650 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.354 | 10.354 | 10.354 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 0.26 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.17185 | 0.17185 | 0.17185 | 0.0 | 1.63 Other | | 0.01185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 31237.347328444 LAMMPS calculation completed