LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 0 0) to (28.3671 28.3671 28.3671) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000370979 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXya4lPU/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 Initial system volume: 22826.8651204268 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 444.8 | 444.8 | 444.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -204887.29 -8884.7538 -206872.41 -8970.8368 333.15 333.15 22826.865 22826.865 3975.3221 4027.9951 1000 -202861.32 -8796.8995 -204814.42 -8881.5936 327.77494 327.77494 22847.791 22847.791 592.39867 600.24795 Loop time of 368.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.357 hours/ns, 2.714 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.79 | 311.79 | 311.79 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089589 | 0.089589 | 0.089589 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 56.59 | 56.59 | 56.59 | 0.0 | 15.36 Other | | 0.01998 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854124 ave 854124 max 854124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854124 Ave neighs/atom = 427.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -202861.32 -8796.8995 -204814.42 -8881.5936 327.77494 327.77494 22847.791 22847.791 592.39867 600.24795 2000 -202801.5 -8794.3052 -204862.48 -8883.6781 345.88218 345.88218 22871.872 22871.872 -691.75513 -700.92089 Loop time of 387.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.608 hours/ns, 2.581 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 | 327.66 | 327.66 | 327.66 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087761 | 0.087761 | 0.087761 | 0.0 | 0.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 59.619 | 59.619 | 59.619 | 0.0 | 15.39 Other | | 0.0197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874483 ave 874483 max 874483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874483 Ave neighs/atom = 437.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -202801.5 -8794.3052 -204862.48 -8883.6781 345.88218 345.88218 22871.872 22871.872 -691.75513 -700.92089 3000 -202898.65 -8798.518 -204739.28 -8878.3355 308.90196 308.90196 22840.136 22840.136 538.79894 545.93802 Loop time of 385.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.000 hours/ns, 2.596 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.33 | 326.33 | 326.33 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097597 | 0.097597 | 0.097597 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 58.738 | 58.738 | 58.738 | 0.0 | 15.25 Other | | 0.03178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873382 ave 873382 max 873382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873382 Ave neighs/atom = 436.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -202898.65 -8798.518 -204739.28 -8878.3355 308.90196 308.90196 22840.136 22840.136 538.79894 545.93802 4000 -202805.38 -8794.4735 -204743.2 -8878.5052 325.21138 325.21138 22877.582 22877.582 -1889.6259 -1914.6634 Loop time of 384.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.843 hours/ns, 2.600 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.02 | 326.02 | 326.02 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 58.491 | 58.491 | 58.491 | 0.0 | 15.21 Other | | 0.01894 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874877 ave 874877 max 874877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874877 Ave neighs/atom = 437.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -202805.38 -8794.4735 -204743.2 -8878.5052 325.21138 325.21138 22877.582 22877.582 -1889.6259 -1914.6634 5000 -202903.5 -8798.7285 -204844.49 -8882.8979 325.7444 325.7444 22819.744 22819.744 2117.1451 2145.1973 Loop time of 378.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.155 hours/ns, 2.642 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.73 | 320.73 | 320.73 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087735 | 0.087735 | 0.087735 | 0.0 | 0.02 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 57.699 | 57.699 | 57.699 | 0.0 | 15.24 Other | | 0.04489 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873941 ave 873941 max 873941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873941 Ave neighs/atom = 436.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 326.91376090166, Press = -382.305680961888 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -202903.5 -8798.7285 -204844.49 -8882.8979 325.7444 325.7444 22819.744 22819.744 2117.1451 2145.1973 6000 -202867.77 -8797.1791 -204772.92 -8879.7941 319.72871 319.72871 22880.007 22880.007 -2003.3661 -2029.9107 Loop time of 376.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.555 hours/ns, 2.657 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.13 | 319.13 | 319.13 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 57.13 | 57.13 | 57.13 | 0.0 | 15.18 Other | | 0.01934 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875664 ave 875664 max 875664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875664 Ave neighs/atom = 437.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.256721833183, Press = -31.0523020968249 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -202867.77 -8797.1791 -204772.92 -8879.7941 319.72871 319.72871 22880.007 22880.007 -2003.3661 -2029.9107 7000 -202863.93 -8797.0126 -204752.19 -8878.8953 316.89451 316.89451 22851.362 22851.362 306.90365 310.97012 Loop time of 381.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 105.996 hours/ns, 2.621 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 | 323.3 | 323.3 | 323.3 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098737 | 0.098737 | 0.098737 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 58.157 | 58.157 | 58.157 | 0.0 | 15.24 Other | | 0.03153 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873557 ave 873557 max 873557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873557 Ave neighs/atom = 436.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.310981940543, Press = -32.5856843074445 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -202863.93 -8797.0126 -204752.19 -8878.8953 316.89451 316.89451 22851.362 22851.362 306.90365 310.97012 8000 -202809.58 -8794.6558 -204794.57 -8880.733 333.12769 333.12769 22831.483 22831.483 1428.3063 1447.2313 Loop time of 377.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.778 hours/ns, 2.651 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.9 | 318.9 | 318.9 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086636 | 0.086636 | 0.086636 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 58.192 | 58.192 | 58.192 | 0.0 | 15.43 Other | | 0.02142 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874687 ave 874687 max 874687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874687 Ave neighs/atom = 437.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.87399871797, Press = 27.6778399200498 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -202809.58 -8794.6558 -204794.57 -8880.733 333.12769 333.12769 22831.483 22831.483 1428.3063 1447.2313 9000 -202896.33 -8798.4174 -204887.53 -8884.764 334.17056 334.17056 22879.765 22879.765 -1550.424 -1570.9671 Loop time of 370.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.875 hours/ns, 2.700 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.92 | 313.92 | 313.92 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073966 | 0.073966 | 0.073966 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 56.323 | 56.323 | 56.323 | 0.0 | 15.21 Other | | 0.03201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875340 ave 875340 max 875340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875340 Ave neighs/atom = 437.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.555808961262, Press = -30.9313637070404 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -202896.33 -8798.4174 -204887.53 -8884.764 334.17056 334.17056 22879.765 22879.765 -1550.424 -1570.9671 10000 -202822.19 -8795.2026 -204896.28 -8885.1436 348.08114 348.08114 22849.781 22849.781 541.7878 548.96649 Loop time of 375.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.348 hours/ns, 2.662 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.81 | 318.81 | 318.81 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 56.692 | 56.692 | 56.692 | 0.0 | 15.09 Other | | 0.01989 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873426 ave 873426 max 873426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873426 Ave neighs/atom = 436.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.131347583436, Press = 8.54436772883338 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -202822.19 -8795.2026 -204896.28 -8885.1436 348.08114 348.08114 22849.781 22849.781 541.7878 548.96649 11000 -202878.79 -8797.657 -204776.57 -8879.9526 318.49241 318.49241 22849.743 22849.743 5.6808009 5.7560715 Loop time of 376.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.715 hours/ns, 2.653 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.37 | 318.37 | 318.37 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087329 | 0.087329 | 0.087329 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 58.481 | 58.481 | 58.481 | 0.0 | 15.51 Other | | 0.03169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874298 ave 874298 max 874298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874298 Ave neighs/atom = 437.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400735945242, Press = -17.956744430263 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -202878.79 -8797.657 -204776.57 -8879.9526 318.49241 318.49241 22849.743 22849.743 5.6808009 5.7560715 12000 -202730.82 -8791.2403 -204746.7 -8878.657 338.31147 338.31147 22876.719 22876.719 -1634.2885 -1655.9428 Loop time of 378.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.267 hours/ns, 2.639 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.34 | 321.34 | 321.34 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099088 | 0.099088 | 0.099088 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.491 | 57.491 | 57.491 | 0.0 | 15.17 Other | | 0.03226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874874 ave 874874 max 874874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874874 Ave neighs/atom = 437.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595659928705, Press = 6.23503770113042 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -202730.82 -8791.2403 -204746.7 -8878.657 338.31147 338.31147 22876.719 22876.719 -1634.2885 -1655.9428 13000 -202902.25 -8798.6744 -204838.7 -8882.6467 324.98122 324.98122 22847.546 22847.546 413.76356 419.24593 Loop time of 375.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.227 hours/ns, 2.665 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.77 | 317.77 | 317.77 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 57.309 | 57.309 | 57.309 | 0.0 | 15.27 Other | | 0.03058 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873918 ave 873918 max 873918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873918 Ave neighs/atom = 436.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.718182752783, Press = -8.25946153777048 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -202902.25 -8798.6744 -204838.7 -8882.6467 324.98122 324.98122 22847.546 22847.546 413.76356 419.24593 14000 -202791.6 -8793.8762 -204870.79 -8884.0383 348.93666 348.93666 22856.801 22856.801 249.95062 253.26247 Loop time of 378.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.148 hours/ns, 2.642 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.59 | 320.59 | 320.59 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083705 | 0.083705 | 0.083705 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 57.841 | 57.841 | 57.841 | 0.0 | 15.28 Other | | 0.01899 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874690 ave 874690 max 874690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874690 Ave neighs/atom = 437.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.750906938806, Press = -2.10239482308574 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -202791.6 -8793.8762 -204870.79 -8884.0383 348.93666 348.93666 22856.801 22856.801 249.95062 253.26247 15000 -202855.74 -8796.6575 -204892.99 -8885.0008 341.89788 341.89788 22856.127 22856.127 218.72678 221.62491 Loop time of 379.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.449 hours/ns, 2.634 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 | 321.2 | 321.2 | 321.2 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082947 | 0.082947 | 0.082947 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 58.3 | 58.3 | 58.3 | 0.0 | 15.36 Other | | 0.03185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874372 ave 874372 max 874372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874372 Ave neighs/atom = 437.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.641406762061, Press = -0.53812167409817 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -202855.74 -8796.6575 -204892.99 -8885.0008 341.89788 341.89788 22856.127 22856.127 218.72678 221.62491 16000 -202868.05 -8797.1912 -204863.57 -8883.725 334.89464 334.89464 22855.12 22855.12 48.444339 49.086226 Loop time of 371.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.059 hours/ns, 2.695 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.34 | 314.34 | 314.34 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07436 | 0.07436 | 0.07436 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 56.57 | 56.57 | 56.57 | 0.0 | 15.25 Other | | 0.03148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874431 ave 874431 max 874431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874431 Ave neighs/atom = 437.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.829685758582, Press = -4.19045134765714 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -202868.05 -8797.1912 -204863.57 -8883.725 334.89464 334.89464 22855.12 22855.12 48.444339 49.086226 17000 -202816.45 -8794.9536 -204770.65 -8879.6958 327.9613 327.9613 22856.785 22856.785 -238.16445 -241.32013 Loop time of 378.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 105.026 hours/ns, 2.645 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.14 | 320.14 | 320.14 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074456 | 0.074456 | 0.074456 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 57.861 | 57.861 | 57.861 | 0.0 | 15.30 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874489 ave 874489 max 874489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874489 Ave neighs/atom = 437.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.816673787403, Press = -3.0246648029892 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -202816.45 -8794.9536 -204770.65 -8879.6958 327.9613 327.9613 22856.785 22856.785 -238.16445 -241.32013 18000 -202884.88 -8797.9209 -204894.31 -8885.0583 337.23086 337.23086 22825.384 22825.384 2335.7253 2366.6737 Loop time of 378.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.198 hours/ns, 2.641 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.44 | 320.44 | 320.44 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 58.155 | 58.155 | 58.155 | 0.0 | 15.36 Other | | 0.02149 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874650 ave 874650 max 874650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874650 Ave neighs/atom = 437.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.71132964346, Press = 0.34582949879063 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -202884.88 -8797.9209 -204894.31 -8885.0583 337.23086 337.23086 22825.384 22825.384 2335.7253 2366.6737 19000 -202747.57 -8791.9666 -204823.59 -8881.9914 348.40522 348.40522 22886.037 22886.037 -1918.0887 -1943.5034 Loop time of 379.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.403 hours/ns, 2.635 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.62 | 321.62 | 321.62 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07504 | 0.07504 | 0.07504 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.721 | 57.721 | 57.721 | 0.0 | 15.21 Other | | 0.03202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875442 ave 875442 max 875442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875442 Ave neighs/atom = 437.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.776677171593, Press = -7.86383316948748 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -202747.57 -8791.9666 -204823.59 -8881.9914 348.40522 348.40522 22886.037 22886.037 -1918.0887 -1943.5034 20000 -202878.22 -8797.6321 -204913.68 -8885.898 341.59824 341.59824 22826.211 22826.211 2197.5985 2226.7167 Loop time of 367.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.087 hours/ns, 2.721 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.64 | 311.64 | 311.64 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096323 | 0.096323 | 0.096323 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 55.76 | 55.76 | 55.76 | 0.0 | 15.17 Other | | 0.01833 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873028 ave 873028 max 873028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873028 Ave neighs/atom = 436.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.900085089462, Press = 2.12866345541602 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -202878.22 -8797.6321 -204913.68 -8885.898 341.59824 341.59824 22826.211 22826.211 2197.5985 2226.7167 21000 -202822.05 -8795.1964 -204755.18 -8879.0247 324.42428 324.42428 22863.349 22863.349 -794.45958 -804.98617 Loop time of 353.171 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.103 hours/ns, 2.831 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.2 | 298.2 | 298.2 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 54.808 | 54.808 | 54.808 | 0.0 | 15.52 Other | | 0.01887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875566 ave 875566 max 875566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875566 Ave neighs/atom = 437.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.858280989091, Press = -4.67188409358414 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -202822.05 -8795.1964 -204755.18 -8879.0247 324.42428 324.42428 22863.349 22863.349 -794.45958 -804.98617 22000 -202912.46 -8799.1168 -204824.63 -8882.0367 320.90846 320.90846 22855.277 22855.277 -96.617384 -97.897564 Loop time of 353.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.173 hours/ns, 2.829 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.04 | 299.04 | 299.04 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088442 | 0.088442 | 0.088442 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 54.273 | 54.273 | 54.273 | 0.0 | 15.36 Other | | 0.0185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874434 ave 874434 max 874434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874434 Ave neighs/atom = 437.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.615915362295, Press = -1.7538492617987 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -202912.46 -8799.1168 -204824.63 -8882.0367 320.90846 320.90846 22855.277 22855.277 -96.617384 -97.897564 23000 -202859.12 -8796.8039 -204833.57 -8882.4242 331.35919 331.35919 22856.141 22856.141 -14.404873 -14.595737 Loop time of 346.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 96.167 hours/ns, 2.888 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.71 | 292.71 | 292.71 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084775 | 0.084775 | 0.084775 | 0.0 | 0.02 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 53.394 | 53.394 | 53.394 | 0.0 | 15.42 Other | | 0.01832 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874442 ave 874442 max 874442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874442 Ave neighs/atom = 437.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550826240597, Press = -1.36440807936391 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -202859.12 -8796.8039 -204833.57 -8882.4242 331.35919 331.35919 22856.141 22856.141 -14.404873 -14.595737 24000 -202870.07 -8797.279 -204866.57 -8883.8551 335.05846 335.05846 22847.801 22847.801 606.41003 614.44496 Loop time of 351.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.743 hours/ns, 2.842 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.15 | 298.15 | 298.15 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09937 | 0.09937 | 0.09937 | 0.0 | 0.03 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 53.609 | 53.609 | 53.609 | 0.0 | 15.24 Other | | 0.01889 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874358 ave 874358 max 874358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874358 Ave neighs/atom = 437.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347251110053, Press = -4.04889109598094 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -202870.07 -8797.279 -204866.57 -8883.8551 335.05846 335.05846 22847.801 22847.801 606.41003 614.44496 25000 -202887.46 -8798.0327 -204829.19 -8882.2342 325.86846 325.86846 22906.204 22906.204 -3645.7718 -3694.0782 Loop time of 349.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.949 hours/ns, 2.865 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.43 | 295.43 | 295.43 | 0.0 | 84.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085959 | 0.085959 | 0.085959 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 53.485 | 53.485 | 53.485 | 0.0 | 15.32 Other | | 0.01853 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874479 ave 874479 max 874479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874479 Ave neighs/atom = 437.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.279081617875, Press = 3.57865737232399 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -202887.46 -8798.0327 -204829.19 -8882.2342 325.86846 325.86846 22906.204 22906.204 -3645.7718 -3694.0782 26000 -202842.57 -8796.0864 -204879.48 -8884.4152 341.84154 341.84154 22820.695 22820.695 2488.7743 2521.7505 Loop time of 351.746 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.707 hours/ns, 2.843 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.5 | 297.5 | 297.5 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087212 | 0.087212 | 0.087212 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 54.124 | 54.124 | 54.124 | 0.0 | 15.39 Other | | 0.03186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872200 ave 872200 max 872200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872200 Ave neighs/atom = 436.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.193093256166, Press = -5.69004125398802 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -202842.57 -8796.0864 -204879.48 -8884.4152 341.84154 341.84154 22820.695 22820.695 2488.7743 2521.7505 27000 -202884.43 -8797.9016 -204807.67 -8881.3009 322.76378 322.76378 22875.717 22875.717 -1715.9283 -1738.6644 Loop time of 344.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.802 hours/ns, 2.899 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.79 | 291.79 | 291.79 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086708 | 0.086708 | 0.086708 | 0.0 | 0.03 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 52.989 | 52.989 | 52.989 | 0.0 | 15.36 Other | | 0.0186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875643 ave 875643 max 875643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875643 Ave neighs/atom = 437.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.219262972701, Press = -0.388511558554802 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -202884.43 -8797.9016 -204807.67 -8881.3009 322.76378 322.76378 22875.717 22875.717 -1715.9283 -1738.6644 28000 -202828.36 -8795.47 -204854.41 -8883.3279 340.01907 340.01907 22845.294 22845.294 782.00089 792.3624 Loop time of 345.502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 95.973 hours/ns, 2.894 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.35 | 292.35 | 292.35 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093873 | 0.093873 | 0.093873 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 53.037 | 53.037 | 53.037 | 0.0 | 15.35 Other | | 0.01844 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873771 ave 873771 max 873771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873771 Ave neighs/atom = 436.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.145952825912, Press = -1.89373487681976 Setting up Verlet run ... Unit style : real Current step : 28000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -202828.36 -8795.47 -204854.41 -8883.3279 340.01907 340.01907 22845.294 22845.294 782.00089 792.3624 29000 -202910.81 -8799.0455 -204832.84 -8882.3926 322.56195 322.56195 22876.956 22876.956 -1846.892 -1871.3633 Loop time of 344.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.743 hours/ns, 2.901 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.08 | 292.08 | 292.08 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073473 | 0.073473 | 0.073473 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 52.498 | 52.498 | 52.498 | 0.0 | 15.23 Other | | 0.0187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874623 ave 874623 max 874623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874623 Ave neighs/atom = 437.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054101326229, Press = -0.945148370687416 Setting up Verlet run ... Unit style : real Current step : 29000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -202910.81 -8799.0455 -204832.84 -8882.3926 322.56195 322.56195 22876.956 22876.956 -1846.892 -1871.3633 30000 -202799.43 -8794.2157 -204758.38 -8879.1635 328.75677 328.75677 22823.097 22823.097 1966.5755 1992.6326 Loop time of 349.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.094 hours/ns, 2.861 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.64 | 296.64 | 296.64 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1246 | 0.1246 | 0.1246 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 52.76 | 52.76 | 52.76 | 0.0 | 15.09 Other | | 0.01853 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873362 ave 873362 max 873362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873362 Ave neighs/atom = 436.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020005737124, Press = -2.81153313494011 Setting up Verlet run ... Unit style : real Current step : 30000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -202799.43 -8794.2157 -204758.38 -8879.1635 328.75677 328.75677 22823.097 22823.097 1966.5755 1992.6326 31000 -202849.31 -8796.3788 -204823.56 -8881.9901 331.3248 331.3248 22887.221 22887.221 -2217.0986 -2246.4751 Loop time of 351.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.610 hours/ns, 2.846 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.65 | 297.65 | 297.65 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086009 | 0.086009 | 0.086009 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 53.643 | 53.643 | 53.643 | 0.0 | 15.27 Other | | 0.01866 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875920 ave 875920 max 875920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875920 Ave neighs/atom = 437.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95539565175, Press = 1.60972378592596 Setting up Verlet run ... Unit style : real Current step : 31000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -202849.31 -8796.3788 -204823.56 -8881.9901 331.3248 331.3248 22887.221 22887.221 -2217.0986 -2246.4751 32000 -202841.12 -8796.0233 -204845.13 -8882.9253 336.31983 336.31983 22841.93 22841.93 878.56503 890.20602 Loop time of 343.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.412 hours/ns, 2.911 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.81 | 290.81 | 290.81 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 52.548 | 52.548 | 52.548 | 0.0 | 15.30 Other | | 0.01813 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872965 ave 872965 max 872965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872965 Ave neighs/atom = 436.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916413413846, Press = -3.62219606546806 Setting up Verlet run ... Unit style : real Current step : 32000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -202841.12 -8796.0233 -204845.13 -8882.9253 336.31983 336.31983 22841.93 22841.93 878.56503 890.20602 33000 -202863.27 -8796.9841 -204774.37 -8879.8573 320.72787 320.72787 22868.427 22868.427 -1111.1633 -1125.8862 Loop time of 338.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 93.980 hours/ns, 2.956 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.91 | 286.91 | 286.91 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092471 | 0.092471 | 0.092471 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 51.289 | 51.289 | 51.289 | 0.0 | 15.16 Other | | 0.03556 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874771 ave 874771 max 874771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874771 Ave neighs/atom = 437.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93355021888, Press = 1.34051005809888 Setting up Verlet run ... Unit style : real Current step : 33000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -202863.27 -8796.9841 -204774.37 -8879.8573 320.72787 320.72787 22868.427 22868.427 -1111.1633 -1125.8862 34000 -202842.02 -8796.0626 -204855.23 -8883.3637 337.86414 337.86414 22842.784 22842.784 914.36299 926.47829 Loop time of 341.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.865 hours/ns, 2.928 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.73 | 288.73 | 288.73 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085926 | 0.085926 | 0.085926 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 52.674 | 52.674 | 52.674 | 0.0 | 15.42 Other | | 0.01853 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873839 ave 873839 max 873839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873839 Ave neighs/atom = 436.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059623364515, Press = -1.78660885180689 Setting up Verlet run ... Unit style : real Current step : 34000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -202842.02 -8796.0626 -204855.23 -8883.3637 337.86414 337.86414 22842.784 22842.784 914.36299 926.47829 35000 -202806.19 -8794.5085 -204784.28 -8880.287 331.97144 331.97144 22876.956 22876.956 -1606.3385 -1627.6225 Loop time of 319.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.271 ns/day, 88.674 hours/ns, 3.133 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.25 | 270.25 | 270.25 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084239 | 0.084239 | 0.084239 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 48.878 | 48.878 | 48.878 | 0.0 | 15.31 Other | | 0.01829 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874691 ave 874691 max 874691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874691 Ave neighs/atom = 437.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036597929294, Press = -0.731648214907222 Setting up Verlet run ... Unit style : real Current step : 35000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -202806.19 -8794.5085 -204784.28 -8880.287 331.97144 331.97144 22876.956 22876.956 -1606.3385 -1627.6225 36000 -202995.25 -8802.7072 -204896.07 -8885.1345 319.00224 319.00224 22822.748 22822.748 2099.3544 2127.1709 Loop time of 316.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 88.012 hours/ns, 3.156 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.18 | 268.18 | 268.18 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072603 | 0.072603 | 0.072603 | 0.0 | 0.02 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 48.573 | 48.573 | 48.573 | 0.0 | 15.33 Other | | 0.01856 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873581 ave 873581 max 873581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873581 Ave neighs/atom = 436.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971555581168, Press = -0.940550842737821 Setting up Verlet run ... Unit style : real Current step : 36000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -202995.25 -8802.7072 -204896.07 -8885.1345 319.00224 319.00224 22822.748 22822.748 2099.3544 2127.1709 37000 -202841.23 -8796.0282 -204822.61 -8881.949 332.5221 332.5221 22888.537 22888.537 -2408.6022 -2440.5162 Loop time of 320.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.096 hours/ns, 3.118 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.13 | 271.13 | 271.13 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074003 | 0.074003 | 0.074003 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 49.522 | 49.522 | 49.522 | 0.0 | 15.44 Other | | 0.01863 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875505 ave 875505 max 875505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875505 Ave neighs/atom = 437.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913967935948, Press = -1.88007034800607 Setting up Verlet run ... Unit style : real Current step : 37000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -202841.23 -8796.0282 -204822.61 -8881.949 332.5221 332.5221 22888.537 22888.537 -2408.6022 -2440.5162 38000 -202986.06 -8802.3087 -204945.96 -8887.2977 328.91633 328.91633 22810.871 22810.871 3243.2629 3286.2361 Loop time of 313.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.276 ns/day, 86.976 hours/ns, 3.194 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.54 | 264.54 | 264.54 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085285 | 0.085285 | 0.085285 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 48.467 | 48.467 | 48.467 | 0.0 | 15.48 Other | | 0.01836 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873057 ave 873057 max 873057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873057 Ave neighs/atom = 436.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849204691349, Press = 0.632555048172498 Setting up Verlet run ... Unit style : real Current step : 38000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -202986.06 -8802.3087 -204945.96 -8887.2977 328.91633 328.91633 22810.871 22810.871 3243.2629 3286.2361 39000 -202842.64 -8796.0891 -204846.98 -8883.0056 336.37572 336.37572 22909.717 22909.717 -3875.145 -3926.4907 Loop time of 320.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.988 hours/ns, 3.122 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.98 | 270.98 | 270.98 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072938 | 0.072938 | 0.072938 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 49.281 | 49.281 | 49.281 | 0.0 | 15.38 Other | | 0.01868 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875770 ave 875770 max 875770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875770 Ave neighs/atom = 437.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813862604254, Press = -3.68884508333731 Setting up Verlet run ... Unit style : real Current step : 39000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -202842.64 -8796.0891 -204846.98 -8883.0056 336.37572 336.37572 22909.717 22909.717 -3875.145 -3926.4907 40000 -202872.12 -8797.3678 -204840.41 -8882.7206 330.32441 330.32441 22821.821 22821.821 2144.2654 2172.6769 Loop time of 321.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.403 hours/ns, 3.107 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.88 | 271.88 | 271.88 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074787 | 0.074787 | 0.074787 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 49.881 | 49.881 | 49.881 | 0.0 | 15.50 Other | | 0.01823 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872077 ave 872077 max 872077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872077 Ave neighs/atom = 436.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784167701439, Press = 0.830293026799724 Setting up Verlet run ... Unit style : real Current step : 40000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -202872.12 -8797.3678 -204840.41 -8882.7206 330.32441 330.32441 22821.821 22821.821 2144.2654 2172.6769 41000 -202916.74 -8799.3024 -204885.38 -8884.671 330.38491 330.38491 22879.139 22879.139 -1708.8142 -1731.456 Loop time of 314.761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.434 hours/ns, 3.177 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.78 | 265.78 | 265.78 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084812 | 0.084812 | 0.084812 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 48.876 | 48.876 | 48.876 | 0.0 | 15.53 Other | | 0.01901 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875472 ave 875472 max 875472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875472 Ave neighs/atom = 437.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774260798826, Press = -1.31170549911649 Setting up Verlet run ... Unit style : real Current step : 41000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -202916.74 -8799.3024 -204885.38 -8884.671 330.38491 330.38491 22879.139 22879.139 -1708.8142 -1731.456 42000 -202821.07 -8795.154 -204881.51 -8884.503 345.78972 345.78972 22817.211 22817.211 2777.4783 2814.2798 Loop time of 317.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.268 hours/ns, 3.147 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.22 | 268.22 | 268.22 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084557 | 0.084557 | 0.084557 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 49.447 | 49.447 | 49.447 | 0.0 | 15.56 Other | | 0.01807 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872817 ave 872817 max 872817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872817 Ave neighs/atom = 436.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.688830500595, Press = -0.657216224735648 Setting up Verlet run ... Unit style : real Current step : 42000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -202821.07 -8795.154 -204881.51 -8884.503 345.78972 345.78972 22817.211 22817.211 2777.4783 2814.2798 43000 -202894.79 -8798.3509 -204858.41 -8883.5012 329.54016 329.54016 22897.319 22897.319 -2999.9256 -3039.6746 Loop time of 311.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.555 hours/ns, 3.209 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.11 | 264.11 | 264.11 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074275 | 0.074275 | 0.074275 | 0.0 | 0.02 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 47.395 | 47.395 | 47.395 | 0.0 | 15.21 Other | | 0.0191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875648 ave 875648 max 875648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875648 Ave neighs/atom = 437.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.677285868314, Press = 0.368023315209342 Setting up Verlet run ... Unit style : real Current step : 43000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -202894.79 -8798.3509 -204858.41 -8883.5012 329.54016 329.54016 22897.319 22897.319 -2999.9256 -3039.6746 44000 -202844.18 -8796.1561 -204898.21 -8885.2271 344.71406 344.71406 22833.611 22833.611 1837.4477 1861.7939 Loop time of 316.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.780 hours/ns, 3.164 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.62 | 267.62 | 267.62 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098049 | 0.098049 | 0.098049 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 48.256 | 48.256 | 48.256 | 0.0 | 15.27 Other | | 0.03112 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872528 ave 872528 max 872528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872528 Ave neighs/atom = 436.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696659465346, Press = -0.996899838350847 Setting up Verlet run ... Unit style : real Current step : 44000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -202844.18 -8796.1561 -204898.21 -8885.2271 344.71406 344.71406 22833.611 22833.611 1837.4477 1861.7939 45000 -202898.74 -8798.5222 -204825.68 -8882.0821 323.38536 323.38536 22868.341 22868.341 -1008.2707 -1021.6303 Loop time of 316.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.899 hours/ns, 3.160 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.72 | 267.72 | 267.72 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071782 | 0.071782 | 0.071782 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 48.621 | 48.621 | 48.621 | 0.0 | 15.37 Other | | 0.01822 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874914 ave 874914 max 874914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874914 Ave neighs/atom = 437.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723000852155, Press = -1.05731481891177 Setting up Verlet run ... Unit style : real Current step : 45000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -202898.74 -8798.5222 -204825.68 -8882.0821 323.38536 323.38536 22868.341 22868.341 -1008.2707 -1021.6303 46000 -202806.97 -8794.5425 -204838 -8882.6161 340.85411 340.85411 22842.033 22842.033 1022.4963 1036.0444 Loop time of 284.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.149 hours/ns, 3.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.64 | 240.64 | 240.64 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071381 | 0.071381 | 0.071381 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 44.2 | 44.2 | 44.2 | 0.0 | 15.51 Other | | 0.01815 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873941 ave 873941 max 873941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873941 Ave neighs/atom = 436.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724797944144, Press = 0.345107096984444 Setting up Verlet run ... Unit style : real Current step : 46000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -202806.97 -8794.5425 -204838 -8882.6161 340.85411 340.85411 22842.033 22842.033 1022.4963 1036.0444 47000 -202954.45 -8800.9377 -204893.46 -8885.0213 325.41222 325.41222 22878.619 22878.619 -1553.3637 -1573.9458 Loop time of 285.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.199 hours/ns, 3.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.81 | 240.81 | 240.81 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070755 | 0.070755 | 0.070755 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 44.215 | 44.215 | 44.215 | 0.0 | 15.51 Other | | 0.01818 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874534 ave 874534 max 874534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874534 Ave neighs/atom = 437.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686584093474, Press = -2.51715909976817 Setting up Verlet run ... Unit style : real Current step : 47000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -202954.45 -8800.9377 -204893.46 -8885.0213 325.41222 325.41222 22878.619 22878.619 -1553.3637 -1573.9458 48000 -202845.07 -8796.1946 -204816.34 -8881.6769 330.82557 330.82557 22821.117 22821.117 2456.5914 2489.1413 Loop time of 284.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.113 hours/ns, 3.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.39 | 240.39 | 240.39 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070307 | 0.070307 | 0.070307 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 44.326 | 44.326 | 44.326 | 0.0 | 15.56 Other | | 0.01778 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873229 ave 873229 max 873229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873229 Ave neighs/atom = 436.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654180835067, Press = 2.14719116428357 Setting up Verlet run ... Unit style : real Current step : 48000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -202845.07 -8796.1946 -204816.34 -8881.6769 330.82557 330.82557 22821.117 22821.117 2456.5914 2489.1413 49000 -202840.61 -8796.0012 -204826.43 -8882.1147 333.26786 333.26786 22876.43 22876.43 -1332.3172 -1349.9704 Loop time of 285.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.200 hours/ns, 3.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.85 | 240.85 | 240.85 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070177 | 0.070177 | 0.070177 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 44.187 | 44.187 | 44.187 | 0.0 | 15.50 Other | | 0.01776 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875663 ave 875663 max 875663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875663 Ave neighs/atom = 437.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.60739854698, Press = -2.22223656927601 Setting up Verlet run ... Unit style : real Current step : 49000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -202840.61 -8796.0012 -204826.43 -8882.1147 333.26786 333.26786 22876.43 22876.43 -1332.3172 -1349.9704 50000 -202890.14 -8798.1493 -204856.08 -8883.4004 329.93087 329.93087 22854.291 22854.291 161.75854 163.90184 Loop time of 286.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.302 ns/day, 79.515 hours/ns, 3.493 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.83 | 241.83 | 241.83 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072031 | 0.072031 | 0.072031 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 44.33 | 44.33 | 44.33 | 0.0 | 15.49 Other | | 0.01817 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873276 ave 873276 max 873276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873276 Ave neighs/atom = 436.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.67321455089, Press = -0.294991625503566 Setting up Verlet run ... Unit style : real Current step : 50000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -202890.14 -8798.1493 -204856.08 -8883.4004 329.93087 329.93087 22854.291 22854.291 161.75854 163.90184 51000 -202728.1 -8791.1225 -204757.63 -8879.1313 340.603 340.603 22860.483 22860.483 -485.24603 -491.67554 Loop time of 284.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 79.074 hours/ns, 3.513 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.37 | 240.37 | 240.37 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071166 | 0.071166 | 0.071166 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 44.205 | 44.205 | 44.205 | 0.0 | 15.53 Other | | 0.01815 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874241 ave 874241 max 874241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874241 Ave neighs/atom = 437.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722213689868, Press = -0.591272714199911 Setting up Verlet run ... Unit style : real Current step : 51000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -202728.1 -8791.1225 -204757.63 -8879.1313 340.603 340.603 22860.483 22860.483 -485.24603 -491.67554 52000 -202884.56 -8797.9072 -204839.86 -8882.6969 328.14493 328.14493 22835.861 22835.861 1364.0773 1382.1513 Loop time of 286.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.301 ns/day, 79.695 hours/ns, 3.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.5 | 242.5 | 242.5 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071242 | 0.071242 | 0.071242 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 44.315 | 44.315 | 44.315 | 0.0 | 15.45 Other | | 0.01811 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874344 ave 874344 max 874344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874344 Ave neighs/atom = 437.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77084433643, Press = -0.579736100240693 Setting up Verlet run ... Unit style : real Current step : 52000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -202884.56 -8797.9072 -204839.86 -8882.6969 328.14493 328.14493 22835.861 22835.861 1364.0773 1382.1513 53000 -202774.23 -8793.123 -204868.63 -8883.9446 351.48911 351.48911 22907.388 22907.388 -3233.4858 -3276.3295 Loop time of 285.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.302 ns/day, 79.397 hours/ns, 3.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.62 | 241.62 | 241.62 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070432 | 0.070432 | 0.070432 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 44.124 | 44.124 | 44.124 | 0.0 | 15.44 Other | | 0.01812 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875082 ave 875082 max 875082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875082 Ave neighs/atom = 437.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832016750944, Press = -1.20450291739913 Setting up Verlet run ... Unit style : real Current step : 53000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -202774.23 -8793.123 -204868.63 -8883.9446 351.48911 351.48911 22907.388 22907.388 -3233.4858 -3276.3295 54000 -202903.7 -8798.737 -204861.93 -8883.6541 328.63787 328.63787 22803.219 22803.219 3556.6853 3603.8114 Loop time of 285.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.255 hours/ns, 3.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.03 | 241.03 | 241.03 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070955 | 0.070955 | 0.070955 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 44.201 | 44.201 | 44.201 | 0.0 | 15.49 Other | | 0.01792 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872458 ave 872458 max 872458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872458 Ave neighs/atom = 436.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84243986826, Press = -0.172942441613656 Setting up Verlet run ... Unit style : real Current step : 54000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -202903.7 -8798.737 -204861.93 -8883.6541 328.63787 328.63787 22803.219 22803.219 3556.6853 3603.8114 55000 -202775.95 -8793.1972 -204780.89 -8880.1399 336.47723 336.47723 22891.715 22891.715 -2677.6853 -2713.1647 Loop time of 274.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.386 hours/ns, 3.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.77 | 231.77 | 231.77 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067652 | 0.067652 | 0.067652 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 43.131 | 43.131 | 43.131 | 0.0 | 15.68 Other | | 0.01739 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 876250 ave 876250 max 876250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876250 Ave neighs/atom = 438.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86722755599, Press = -1.02119991809084 Setting up Verlet run ... Unit style : real Current step : 55000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -202775.95 -8793.1972 -204780.89 -8880.1399 336.47723 336.47723 22891.715 22891.715 -2677.6853 -2713.1647 56000 -202898.58 -8798.515 -204901.89 -8885.3867 336.20253 336.20253 22834.15 22834.15 1510.5543 1530.5691 Loop time of 271.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.318 ns/day, 75.367 hours/ns, 3.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.61 | 228.61 | 228.61 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065025 | 0.065025 | 0.065025 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.625 | 42.625 | 42.625 | 0.0 | 15.71 Other | | 0.01691 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872943 ave 872943 max 872943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872943 Ave neighs/atom = 436.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89341240342, Press = 0.0142032686718049 Setting up Verlet run ... Unit style : real Current step : 56000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -202898.58 -8798.515 -204901.89 -8885.3867 336.20253 336.20253 22834.15 22834.15 1510.5543 1530.5691 57000 -202835.86 -8795.7951 -204813.19 -8881.5404 331.84324 331.84324 22872.119 22872.119 -1138.7025 -1153.7903 Loop time of 273.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 76.039 hours/ns, 3.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.71 | 230.71 | 230.71 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066668 | 0.066668 | 0.066668 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.949 | 42.949 | 42.949 | 0.0 | 15.69 Other | | 0.01695 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 874864 ave 874864 max 874864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874864 Ave neighs/atom = 437.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94198633257, Press = -1.0888127097182 Setting up Verlet run ... Unit style : real Current step : 57000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -202835.86 -8795.7951 -204813.19 -8881.5404 331.84324 331.84324 22872.119 22872.119 -1138.7025 -1153.7903 58000 -202917.22 -8799.3234 -204876.63 -8884.2916 328.83568 328.83568 22832.457 22832.457 1725.987 1748.8564 Loop time of 270.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.319 ns/day, 75.232 hours/ns, 3.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.92 | 227.92 | 227.92 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06527 | 0.06527 | 0.06527 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.83 | 42.83 | 42.83 | 0.0 | 15.81 Other | | 0.01656 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873797 ave 873797 max 873797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873797 Ave neighs/atom = 436.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976905989755, Press = 0.781123324108522 Setting up Verlet run ... Unit style : real Current step : 58000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -202917.22 -8799.3234 -204876.63 -8884.2916 328.83568 328.83568 22832.457 22832.457 1725.987 1748.8564 59000 -202825.72 -8795.3558 -204811.34 -8881.4601 333.23259 333.23259 22890.255 22890.255 -2283.7135 -2313.9727 Loop time of 268.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.645 hours/ns, 3.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.23 | 226.23 | 226.23 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066306 | 0.066306 | 0.066306 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.413 | 42.413 | 42.413 | 0.0 | 15.78 Other | | 0.01659 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 875263 ave 875263 max 875263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875263 Ave neighs/atom = 437.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.006653073134, Press = -2.19671897869865 Setting up Verlet run ... Unit style : real Current step : 59000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -202825.72 -8795.3558 -204811.34 -8881.4601 333.23259 333.23259 22890.255 22890.255 -2283.7135 -2313.9727 60000 -202904.48 -8798.7708 -204874.43 -8884.1961 330.60476 330.60476 22821.781 22821.781 2239.4939 2269.1672 Loop time of 272.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.318 ns/day, 75.587 hours/ns, 3.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.21 | 229.21 | 229.21 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06611 | 0.06611 | 0.06611 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 42.822 | 42.822 | 42.822 | 0.0 | 15.74 Other | | 0.01644 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 873067 ave 873067 max 873067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 873067 Ave neighs/atom = 436.534 Neighbor list builds = 0 Dangerous builds = 0 22855.222419899 LAMMPS calculation completed