LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63376 3.63376 3.63376 Created orthogonal box = (0 0 0) to (36.3376 36.3376 36.3376) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000442982 secs Initial system volume: 47981.0009909436 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16232.871 -16232.871 -16405.08 -16405.08 333.15 333.15 47981.001 47981.001 3833.612 3833.612 1000 -16049.929 -16049.929 -16221.692 -16221.692 332.28732 332.28732 48620.15 48620.15 -314.43007 -314.43007 Loop time of 2934.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.029 ns/day, 815.040 hours/ns, 0.341 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 | 2933.8 | 2933.8 | 2933.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076588 | 0.076588 | 0.076588 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.24999 | 0.24999 | 0.24999 | 0.0 | 0.01 Other | | 0.03801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16049.929 -16049.929 -16221.692 -16221.692 332.28732 332.28732 48620.15 48620.15 -314.43007 -314.43007 2000 -16064.181 -16064.181 -16237.123 -16237.123 334.56804 334.56804 48586.238 48586.238 -578.19855 -578.19855 Loop time of 2842.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.030 ns/day, 789.561 hours/ns, 0.352 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2842.1 | 2842.1 | 2842.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066493 | 0.066493 | 0.066493 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25979 | 0.25979 | 0.25979 | 0.0 | 0.01 Other | | 0.03795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312612 ave 312612 max 312612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312612 Ave neighs/atom = 78.153 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16064.181 -16064.181 -16237.123 -16237.123 334.56804 334.56804 48586.238 48586.238 -578.19855 -578.19855 3000 -16057.872 -16057.872 -16234.274 -16234.274 341.26252 341.26252 48555.461 48555.461 770.35804 770.35804 Loop time of 2798.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.031 ns/day, 777.270 hours/ns, 0.357 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 | 2797.9 | 2797.9 | 2797.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056674 | 0.056674 | 0.056674 | 0.0 | 0.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.23016 | 0.23016 | 0.23016 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312532 ave 312532 max 312532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312532 Ave neighs/atom = 78.133 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16057.872 -16057.872 -16234.274 -16234.274 341.26252 341.26252 48555.461 48555.461 770.35804 770.35804 4000 -16060.459 -16060.459 -16228.716 -16228.716 325.50375 325.50375 48589.365 48589.365 -69.68685 -69.68685 Loop time of 2600.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.033 ns/day, 722.438 hours/ns, 0.385 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 | 2600.5 | 2600.5 | 2600.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076669 | 0.076669 | 0.076669 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20899 | 0.20899 | 0.20899 | 0.0 | 0.01 Other | | 0.03795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312420 ave 312420 max 312420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312420 Ave neighs/atom = 78.105 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16060.459 -16060.459 -16228.716 -16228.716 325.50375 325.50375 48589.365 48589.365 -69.68685 -69.68685 5000 -16061.869 -16061.869 -16235.349 -16235.349 335.60929 335.60929 48572.657 48572.657 -32.626104 -32.626104 Loop time of 2437.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.035 ns/day, 677.021 hours/ns, 0.410 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 | 2437 | 2437 | 2437 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076602 | 0.076602 | 0.076602 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19179 | 0.19179 | 0.19179 | 0.0 | 0.01 Other | | 0.03786 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312472 ave 312472 max 312472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312472 Ave neighs/atom = 78.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.779367966633, Press = -409.314172745892 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16061.869 -16061.869 -16235.349 -16235.349 335.60929 335.60929 48572.657 48572.657 -32.626104 -32.626104 6000 -16055.821 -16055.821 -16231.969 -16231.969 340.77044 340.77044 48559.946 48559.946 761.10241 761.10241 Loop time of 2433.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 675.848 hours/ns, 0.411 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2432.8 | 2432.8 | 2432.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076675 | 0.076675 | 0.076675 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17525 | 0.17525 | 0.17525 | 0.0 | 0.01 Other | | 0.01791 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312594 ave 312594 max 312594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312594 Ave neighs/atom = 78.1485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908980660034, Press = -11.7871460502458 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16055.821 -16055.821 -16231.969 -16231.969 340.77044 340.77044 48559.946 48559.946 761.10241 761.10241 7000 -16062.227 -16062.227 -16233.876 -16233.876 332.06591 332.06591 48634.294 48634.294 -1730.8387 -1730.8387 Loop time of 2428.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 674.563 hours/ns, 0.412 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2428.2 | 2428.2 | 2428.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21696 | 0.21696 | 0.21696 | 0.0 | 0.01 Other | | 0.01785 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312496 ave 312496 max 312496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312496 Ave neighs/atom = 78.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.998279566596, Press = -6.12116829839824 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16062.227 -16062.227 -16233.876 -16233.876 332.06591 332.06591 48634.294 48634.294 -1730.8387 -1730.8387 8000 -16058.882 -16058.882 -16233.37 -16233.37 337.55822 337.55822 48547.555 48547.555 905.8791 905.8791 Loop time of 2405.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 668.180 hours/ns, 0.416 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2405.1 | 2405.1 | 2405.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06124 | 0.06124 | 0.06124 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29743 | 0.29743 | 0.29743 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312504 ave 312504 max 312504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312504 Ave neighs/atom = 78.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864130121762, Press = -24.3151102069443 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16058.882 -16058.882 -16233.37 -16233.37 337.55822 337.55822 48547.555 48547.555 905.8791 905.8791 9000 -16059.006 -16059.006 -16231.169 -16231.169 333.06067 333.06067 48548.404 48548.404 1018.073 1018.073 Loop time of 2422.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 672.874 hours/ns, 0.413 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2422.1 | 2422.1 | 2422.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05673 | 0.05673 | 0.05673 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17514 | 0.17514 | 0.17514 | 0.0 | 0.01 Other | | 0.01797 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312458 ave 312458 max 312458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312458 Ave neighs/atom = 78.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.511514037864, Press = 11.0285943428236 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16059.006 -16059.006 -16231.169 -16231.169 333.06067 333.06067 48548.404 48548.404 1018.073 1018.073 10000 -16060.31 -16060.31 -16230.682 -16230.682 329.59694 329.59694 48634.138 48634.138 -1575.9758 -1575.9758 Loop time of 2554.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.034 ns/day, 709.460 hours/ns, 0.392 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2553.8 | 2553.8 | 2553.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078921 | 0.078921 | 0.078921 | 0.0 | 0.00 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.19814 | 0.19814 | 0.19814 | 0.0 | 0.01 Other | | 0.01913 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312580 ave 312580 max 312580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312580 Ave neighs/atom = 78.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295528565229, Press = -9.55421884838844 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16060.31 -16060.31 -16230.682 -16230.682 329.59694 329.59694 48634.138 48634.138 -1575.9758 -1575.9758 11000 -16062.978 -16062.978 -16234.144 -16234.144 331.13177 331.13177 48536.461 48536.461 1068.3009 1068.3009 Loop time of 2333.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.037 ns/day, 648.084 hours/ns, 0.429 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 | 2332.8 | 2332.8 | 2332.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075796 | 0.075796 | 0.075796 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23748 | 0.23748 | 0.23748 | 0.0 | 0.01 Other | | 0.01874 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312444 ave 312444 max 312444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312444 Ave neighs/atom = 78.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301897066164, Press = -2.3067592058548 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16062.978 -16062.978 -16234.144 -16234.144 331.13177 331.13177 48536.461 48536.461 1068.3009 1068.3009 12000 -16054.024 -16054.024 -16229.477 -16229.477 339.42559 339.42559 48604.243 48604.243 -446.29966 -446.29966 Loop time of 2256.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.921 hours/ns, 0.443 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 | 2256.7 | 2256.7 | 2256.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17429 | 0.17429 | 0.17429 | 0.0 | 0.01 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312654 ave 312654 max 312654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312654 Ave neighs/atom = 78.1635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.645571992832, Press = -0.942671244505489 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16054.024 -16054.024 -16229.477 -16229.477 339.42559 339.42559 48604.243 48604.243 -446.29966 -446.29966 13000 -16060.248 -16060.248 -16231.212 -16231.212 330.7405 330.7405 48583.32 48583.32 -55.575812 -55.575812 Loop time of 2265.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 629.439 hours/ns, 0.441 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2265.7 | 2265.7 | 2265.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03707 | 0.03707 | 0.03707 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.01 Other | | 0.03809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312530 ave 312530 max 312530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312530 Ave neighs/atom = 78.1325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.610779187986, Press = -6.77068105242693 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16060.248 -16060.248 -16231.212 -16231.212 330.7405 330.7405 48583.32 48583.32 -55.575812 -55.575812 14000 -16059.896 -16059.896 -16233.068 -16233.068 335.01413 335.01413 48521.266 48521.266 1706.8862 1706.8862 Loop time of 2327.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.037 ns/day, 646.480 hours/ns, 0.430 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2327 | 2327 | 2327 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058811 | 0.058811 | 0.058811 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22027 | 0.22027 | 0.22027 | 0.0 | 0.01 Other | | 0.01884 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312558 ave 312558 max 312558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312558 Ave neighs/atom = 78.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.568811040484, Press = 3.46228832516197 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16059.896 -16059.896 -16233.068 -16233.068 335.01413 335.01413 48521.266 48521.266 1706.8862 1706.8862 15000 -16063.23 -16063.23 -16233.976 -16233.976 330.31898 330.31898 48721.692 48721.692 -4428.6845 -4428.6845 Loop time of 2236.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.120 hours/ns, 0.447 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 | 2235.8 | 2235.8 | 2235.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036526 | 0.036526 | 0.036526 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21402 | 0.21402 | 0.21402 | 0.0 | 0.01 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312592 ave 312592 max 312592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312592 Ave neighs/atom = 78.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323248893186, Press = -1.47974249494481 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16063.23 -16063.23 -16233.976 -16233.976 330.31898 330.31898 48721.692 48721.692 -4428.6845 -4428.6845 16000 -16059.658 -16059.658 -16232.123 -16232.123 333.64487 333.64487 48539.676 48539.676 1362.1655 1362.1655 Loop time of 2263.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 628.682 hours/ns, 0.442 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2263 | 2263 | 2263 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036506 | 0.036506 | 0.036506 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17438 | 0.17438 | 0.17438 | 0.0 | 0.01 Other | | 0.01786 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312424 ave 312424 max 312424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312424 Ave neighs/atom = 78.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220161118625, Press = -4.52495815636183 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16059.658 -16059.658 -16232.123 -16232.123 333.64487 333.64487 48539.676 48539.676 1362.1655 1362.1655 17000 -16056.141 -16056.141 -16230.566 -16230.566 337.4374 337.4374 48602.392 48602.392 -428.31064 -428.31064 Loop time of 2249.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.750 hours/ns, 0.445 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 | 2248.8 | 2248.8 | 2248.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036508 | 0.036508 | 0.036508 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23402 | 0.23402 | 0.23402 | 0.0 | 0.01 Other | | 0.01784 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312526 ave 312526 max 312526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312526 Ave neighs/atom = 78.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098817780944, Press = 1.6469279399718 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16056.141 -16056.141 -16230.566 -16230.566 337.4374 337.4374 48602.392 48602.392 -428.31064 -428.31064 18000 -16064.973 -16064.973 -16238.309 -16238.309 335.3313 335.3313 48573.817 48573.817 -239.63816 -239.63816 Loop time of 2264.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 629.111 hours/ns, 0.442 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 | 2264.6 | 2264.6 | 2264.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05644 | 0.05644 | 0.05644 | 0.0 | 0.00 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.01 Other | | 0.0378 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312498 ave 312498 max 312498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312498 Ave neighs/atom = 78.1245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.032830733593, Press = -3.40143547740544 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16064.973 -16064.973 -16238.309 -16238.309 335.3313 335.3313 48573.817 48573.817 -239.63816 -239.63816 19000 -16057.353 -16057.353 -16232.759 -16232.759 339.33424 339.33424 48564.06 48564.06 505.1061 505.1061 Loop time of 2249.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.830 hours/ns, 0.445 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 | 2249.1 | 2249.1 | 2249.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056415 | 0.056415 | 0.056415 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23462 | 0.23462 | 0.23462 | 0.0 | 0.01 Other | | 0.0178 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312496 ave 312496 max 312496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312496 Ave neighs/atom = 78.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98558639504, Press = 1.37687469576292 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16057.353 -16057.353 -16232.759 -16232.759 339.33424 339.33424 48564.06 48564.06 505.1061 505.1061 20000 -16054.772 -16054.772 -16229.877 -16229.877 338.75288 338.75288 48694.289 48694.289 -3162.5561 -3162.5561 Loop time of 2246.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 623.893 hours/ns, 0.445 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 | 2245.7 | 2245.7 | 2245.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076373 | 0.076373 | 0.076373 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17378 | 0.17378 | 0.17378 | 0.0 | 0.01 Other | | 0.01777 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312586 ave 312586 max 312586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312586 Ave neighs/atom = 78.1465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004866720962, Press = -3.13207090044017 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16054.772 -16054.772 -16229.877 -16229.877 338.75288 338.75288 48694.289 48694.289 -3162.5561 -3162.5561 21000 -16060.513 -16060.513 -16233.131 -16233.131 333.94237 333.94237 48509.304 48509.304 2023.1834 2023.1834 Loop time of 2084.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 579.079 hours/ns, 0.480 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2084.4 | 2084.4 | 2084.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066247 | 0.066247 | 0.066247 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17321 | 0.17321 | 0.17321 | 0.0 | 0.01 Other | | 0.0177 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312350 ave 312350 max 312350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312350 Ave neighs/atom = 78.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107662234382, Press = -1.98418901703653 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16060.513 -16060.513 -16233.131 -16233.131 333.94237 333.94237 48509.304 48509.304 2023.1834 2023.1834 22000 -16055.226 -16055.226 -16229.831 -16229.831 337.78509 337.78509 48602.134 48602.134 -367.13422 -367.13422 Loop time of 2091.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 581.028 hours/ns, 0.478 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2091.4 | 2091.4 | 2091.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057049 | 0.057049 | 0.057049 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19405 | 0.19405 | 0.19405 | 0.0 | 0.01 Other | | 0.01773 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312586 ave 312586 max 312586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312586 Ave neighs/atom = 78.1465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182759894712, Press = 0.983502787582197 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16055.226 -16055.226 -16229.831 -16229.831 337.78509 337.78509 48602.134 48602.134 -367.13422 -367.13422 23000 -16064.055 -16064.055 -16230.309 -16230.309 321.62855 321.62855 48581.92 48581.92 -27.58791 -27.58791 Loop time of 2046.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 568.398 hours/ns, 0.489 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2046 | 2046 | 2046 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036442 | 0.036442 | 0.036442 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15427 | 0.15427 | 0.15427 | 0.0 | 0.01 Other | | 0.01777 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312502 ave 312502 max 312502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312502 Ave neighs/atom = 78.1255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182497301357, Press = -1.00773789987358 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16064.055 -16064.055 -16230.309 -16230.309 321.62855 321.62855 48581.92 48581.92 -27.58791 -27.58791 24000 -16058.95 -16058.95 -16231.929 -16231.929 334.63965 334.63965 48547.145 48547.145 1004.2321 1004.2321 Loop time of 1911.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.051 hours/ns, 0.523 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1911.6 | 1911.6 | 1911.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036587 | 0.036587 | 0.036587 | 0.0 | 0.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.01 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312520 ave 312520 max 312520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312520 Ave neighs/atom = 78.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091640059629, Press = -0.608510528997954 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16058.95 -16058.95 -16231.929 -16231.929 334.63965 334.63965 48547.145 48547.145 1004.2321 1004.2321 25000 -16061.164 -16061.164 -16231.211 -16231.211 328.96717 328.96717 48593.585 48593.585 -355.03049 -355.03049 Loop time of 1904.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.099 hours/ns, 0.525 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 | 1904.5 | 1904.5 | 1904.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056594 | 0.056594 | 0.056594 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.01 Other | | 0.01783 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312522 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.1305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165833629742, Press = 1.50354473965715 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16061.164 -16061.164 -16231.211 -16231.211 328.96717 328.96717 48593.585 48593.585 -355.03049 -355.03049 26000 -16059.911 -16059.911 -16233.018 -16233.018 334.88795 334.88795 48613.006 48613.006 -1053.3957 -1053.3957 Loop time of 1907.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.822 hours/ns, 0.524 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 | 1907.2 | 1907.2 | 1907.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036252 | 0.036252 | 0.036252 | 0.0 | 0.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.01 Other | | 0.01773 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312442 ave 312442 max 312442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312442 Ave neighs/atom = 78.1105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.181496185697, Press = -3.46249292351627 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16059.911 -16059.911 -16233.018 -16233.018 334.88795 334.88795 48613.006 48613.006 -1053.3957 -1053.3957 27000 -16060.259 -16060.259 -16233.194 -16233.194 334.55485 334.55485 48506.228 48506.228 2228.0961 2228.0961 Loop time of 1910.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.671 hours/ns, 0.523 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1910.2 | 1910.2 | 1910.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056381 | 0.056381 | 0.056381 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.17475 | 0.17475 | 0.17475 | 0.0 | 0.01 Other | | 0.01786 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312470 ave 312470 max 312470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312470 Ave neighs/atom = 78.1175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.181570817908, Press = 0.733006483633859 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16060.259 -16060.259 -16233.194 -16233.194 334.55485 334.55485 48506.228 48506.228 2228.0961 2228.0961 28000 -16058.585 -16058.585 -16232.343 -16232.343 336.14648 336.14648 48638.315 48638.315 -1718.0299 -1718.0299 Loop time of 1903.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 528.632 hours/ns, 0.525 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 | 1902.9 | 1902.9 | 1902.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036481 | 0.036481 | 0.036481 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16922 | 0.16922 | 0.16922 | 0.0 | 0.01 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312510 ave 312510 max 312510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312510 Ave neighs/atom = 78.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.237721111798, Press = 0.424293048005445 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16058.585 -16058.585 -16232.343 -16232.343 336.14648 336.14648 48638.315 48638.315 -1718.0299 -1718.0299 29000 -16066.98 -16066.98 -16236.114 -16236.114 327.20079 327.20079 48541.241 48541.241 786.74073 786.74073 Loop time of 1903.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 528.666 hours/ns, 0.525 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1903 | 1903 | 1903 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036424 | 0.036424 | 0.036424 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17427 | 0.17427 | 0.17427 | 0.0 | 0.01 Other | | 0.01783 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312454 ave 312454 max 312454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312454 Ave neighs/atom = 78.1135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.206930505492, Press = -1.79189302653875 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16066.98 -16066.98 -16236.114 -16236.114 327.20079 327.20079 48541.241 48541.241 786.74073 786.74073 30000 -16058.326 -16058.326 -16232.274 -16232.274 336.51432 336.51432 48561.49 48561.49 603.54566 603.54566 Loop time of 1909.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.315 hours/ns, 0.524 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1908.9 | 1908.9 | 1908.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036496 | 0.036496 | 0.036496 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1936 | 0.1936 | 0.1936 | 0.0 | 0.01 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312542 ave 312542 max 312542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312542 Ave neighs/atom = 78.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.135457410773, Press = 1.0761398251458 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16058.326 -16058.326 -16232.274 -16232.274 336.51432 336.51432 48561.49 48561.49 603.54566 603.54566 31000 -16065.122 -16065.122 -16233.724 -16233.724 326.17279 326.17279 48634.186 48634.186 -1777.1078 -1777.1078 Loop time of 1902.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 528.558 hours/ns, 0.526 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1902.6 | 1902.6 | 1902.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.01 Other | | 0.01771 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312568 ave 312568 max 312568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312568 Ave neighs/atom = 78.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063594322571, Press = -1.39270939754073 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16065.122 -16065.122 -16233.724 -16233.724 326.17279 326.17279 48634.186 48634.186 -1777.1078 -1777.1078 32000 -16058.637 -16058.637 -16232.573 -16232.573 336.49169 336.49169 48462.391 48462.391 3588.2508 3588.2508 Loop time of 1888.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.448 hours/ns, 0.530 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1887.8 | 1887.8 | 1887.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03617 | 0.03617 | 0.03617 | 0.0 | 0.00 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.01 Other | | 0.01762 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312408 ave 312408 max 312408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312408 Ave neighs/atom = 78.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039838660209, Press = -1.29144704698274 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16058.637 -16058.637 -16232.573 -16232.573 336.49169 336.49169 48462.391 48462.391 3588.2508 3588.2508 33000 -16052.265 -16052.265 -16224.843 -16224.843 333.86334 333.86334 48632.868 48632.868 -903.1083 -903.1083 Loop time of 1910 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.556 hours/ns, 0.524 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 | 1909.8 | 1909.8 | 1909.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036463 | 0.036463 | 0.036463 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.01 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312596 ave 312596 max 312596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312596 Ave neighs/atom = 78.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.058321321979, Press = 1.22780808513812 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16052.265 -16052.265 -16224.843 -16224.843 333.86334 333.86334 48632.868 48632.868 -903.1083 -903.1083 34000 -16061.73 -16061.73 -16233.204 -16233.204 331.7274 331.7274 48591.108 48591.108 -463.9272 -463.9272 Loop time of 1897.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 527.191 hours/ns, 0.527 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1897.7 | 1897.7 | 1897.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056543 | 0.056543 | 0.056543 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312478 ave 312478 max 312478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312478 Ave neighs/atom = 78.1195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106305619025, Press = -1.39960062582364 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16061.73 -16061.73 -16233.204 -16233.204 331.7274 331.7274 48591.108 48591.108 -463.9272 -463.9272 35000 -16066.315 -16066.315 -16234.219 -16234.219 324.82217 324.82217 48528.272 48528.272 1372.5345 1372.5345 Loop time of 1901.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 528.313 hours/ns, 0.526 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1901.7 | 1901.7 | 1901.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17456 | 0.17456 | 0.17456 | 0.0 | 0.01 Other | | 0.01791 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312472 ave 312472 max 312472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312472 Ave neighs/atom = 78.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.094275216826, Press = 1.49884559510797 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16066.315 -16066.315 -16234.219 -16234.219 324.82217 324.82217 48528.272 48528.272 1372.5345 1372.5345 36000 -16059.371 -16059.371 -16228.886 -16228.886 327.93883 327.93883 48617.822 48617.822 -909.31196 -909.31196 Loop time of 1890.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.043 hours/ns, 0.529 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1889.9 | 1889.9 | 1889.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036318 | 0.036318 | 0.036318 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17376 | 0.17376 | 0.17376 | 0.0 | 0.01 Other | | 0.01784 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312574 ave 312574 max 312574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312574 Ave neighs/atom = 78.1435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 3= 293.20655939759, Press = -1.05997980818812 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16102.617 -16102.617 -16251.156 -16251.156 287.3586 287.3586 48452.808 48452.808 1643.5787 1643.5787 37000 -16097.081 -16097.081 -16249.046 -16249.046 293.98678 293.98678 48534.422 48534.422 -437.42322 -437.42322 Loop time of 1897.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.994 hours/ns, 0.527 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1896.9 | 1896.9 | 1896.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075498 | 0.075498 | 0.075498 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1764 | 0.1764 | 0.1764 | 0.0 | 0.01 Other | | 0.01771 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312624 ave 312624 max 312624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312624 Ave neighs/atom = 78.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.240598959433, Press = -2.38353176574352 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16097.081 -16097.081 -16249.046 -16249.046 293.98678 293.98678 48534.422 48534.422 -437.42322 -437.42322 38000 -16103.501 -16103.501 -16255.754 -16255.754 294.54472 294.54472 48550.07 48550.07 -1451.4871 -1451.4871 Loop time of 1762.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.049 ns/day, 489.712 hours/ns, 0.567 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1762.8 | 1762.8 | 1762.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035628 | 0.035628 | 0.035628 | 0.0 | 0.00 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.01 Other | | 0.01781 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312558 ave 312558 max 312558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312558 Ave neighs/atom = 78.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.280412065271, Press = -0.279016606409526 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16103.501 -16103.501 -16255.754 -16255.754 294.54472 294.54472 48550.07 48550.07 -1451.4871 -1451.4871 39000 -16096.083 -16096.083 -16250.806 -16250.806 299.32287 299.32287 48480.893 48480.893 1055.162 1055.162 Loop time of 1723.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.737 hours/ns, 0.580 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 | 1723.2 | 1723.2 | 1723.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.01 Other | | 0.01794 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312464 ave 312464 max 312464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312464 Ave neighs/atom = 78.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.314956713929, Press = 0.360795147744504 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16096.083 -16096.083 -16250.806 -16250.806 299.32287 299.32287 48480.893 48480.893 1055.162 1055.162 40000 -16103.246 -16103.246 -16256.496 -16256.496 296.47098 296.47098 48461.43 48461.43 1109.5389 1109.5389 Loop time of 1716.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 476.737 hours/ns, 0.583 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 | 1716 | 1716 | 1716 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 0.00 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15718 | 0.15718 | 0.15718 | 0.0 | 0.01 Other | | 0.01791 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312428 ave 312428 max 312428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312428 Ave neighs/atom = 78.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323361136112, Press = -1.83382698746134 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16103.246 -16103.246 -16256.496 -16256.496 296.47098 296.47098 48461.43 48461.43 1109.5389 1109.5389 41000 -16095.599 -16095.599 -16252.444 -16252.444 303.4273 303.4273 48540.36 48540.36 -809.42557 -809.42557 Loop time of 1717.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.189 hours/ns, 0.582 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 | 1717.7 | 1717.7 | 1717.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035384 | 0.035384 | 0.035384 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.01 Other | | 0.01777 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312546 ave 312546 max 312546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312546 Ave neighs/atom = 78.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376813817363, Press = -1.22331626467246 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16095.599 -16095.599 -16252.444 -16252.444 303.4273 303.4273 48540.36 48540.36 -809.42557 -809.42557 42000 -16102.924 -16102.924 -16256.237 -16256.237 296.59343 296.59343 48506.136 48506.136 -158.6828 -158.6828 Loop time of 1723.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.634 hours/ns, 0.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1722.9 | 1722.9 | 1722.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035718 | 0.035718 | 0.035718 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.01 Other | | 0.01792 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387926562637, Press = -1.0424825655637 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16102.924 -16102.924 -16256.237 -16256.237 296.59343 296.59343 48506.136 48506.136 -158.6828 -158.6828 43000 -16106.229 -16106.229 -16255.486 -16255.486 288.74746 288.74746 48534.081 48534.081 -1064.2648 -1064.2648 Loop time of 1710.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 475.127 hours/ns, 0.585 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 | 1710.2 | 1710.2 | 1710.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035328 | 0.035328 | 0.035328 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.01 Other | | 0.01786 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312526 ave 312526 max 312526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312526 Ave neighs/atom = 78.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367716979432, Press = -0.967046368822056 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16106.229 -16106.229 -16255.486 -16255.486 288.74746 288.74746 48534.081 48534.081 -1064.2648 -1064.2648 44000 -16099.812 -16099.812 -16252.875 -16252.875 296.11132 296.11132 48482.737 48482.737 829.87273 829.87273 Loop time of 1711.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.500 hours/ns, 0.584 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 | 1711.6 | 1711.6 | 1711.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035274 | 0.035274 | 0.035274 | 0.0 | 0.00 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.01 Other | | 0.01778 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312404 ave 312404 max 312404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312404 Ave neighs/atom = 78.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323976084389, Press = 1.38305847373587 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16099.812 -16099.812 -16252.875 -16252.875 296.11132 296.11132 48482.737 48482.737 829.87273 829.87273 45000 -16100.689 -16100.689 -16254.639 -16254.639 297.82511 297.82511 48444.187 48444.187 1856.5762 1856.5762 Loop time of 1719.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.769 hours/ns, 0.581 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 | 1719.8 | 1719.8 | 1719.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035572 | 0.035572 | 0.035572 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312534 ave 312534 max 312534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312534 Ave neighs/atom = 78.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.316313959384, Press = -1.27583918138854 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16100.689 -16100.689 -16254.639 -16254.639 297.82511 297.82511 48444.187 48444.187 1856.5762 1856.5762 46000 -16098.719 -16098.719 -16251.937 -16251.937 296.41056 296.41056 48525.05 48525.05 -390.61411 -390.61411 Loop time of 2158.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.040 ns/day, 599.665 hours/ns, 0.463 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2158.5 | 2158.5 | 2158.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055604 | 0.055604 | 0.055604 | 0.0 | 0.00 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.21399 | 0.21399 | 0.21399 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312502 ave 312502 max 312502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312502 Ave neighs/atom = 78.1255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.312127184262, Press = -1.77308162529799 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16098.719 -16098.719 -16251.937 -16251.937 296.41056 296.41056 48525.05 48525.05 -390.61411 -390.61411 47000 -16103.192 -16103.192 -16255.209 -16255.209 294.08665 294.08665 48553.861 48553.861 -1606.3822 -1606.3822 Loop time of 2409.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 669.322 hours/ns, 0.415 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2409.2 | 2409.2 | 2409.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035773 | 0.035773 | 0.035773 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28459 | 0.28459 | 0.28459 | 0.0 | 0.01 Other | | 0.01795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312538 ave 312538 max 312538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312538 Ave neighs/atom = 78.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.348169946264, Press = -0.701315455909402 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16103.192 -16103.192 -16255.209 -16255.209 294.08665 294.08665 48553.861 48553.861 -1606.3822 -1606.3822 48000 -16099.387 -16099.387 -16252.914 -16252.914 297.00933 297.00933 48504.068 48504.068 151.19197 151.19197 Loop time of 2430.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 675.149 hours/ns, 0.411 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 | 2430.2 | 2430.2 | 2430.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035798 | 0.035798 | 0.035798 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25463 | 0.25463 | 0.25463 | 0.0 | 0.01 Other | | 0.05869 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.358428391612, Press = -0.021421496636445 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16099.387 -16099.387 -16252.914 -16252.914 297.00933 297.00933 48504.068 48504.068 151.19197 151.19197 49000 -16105.802 -16105.802 -16253.511 -16253.511 285.75248 285.75248 48468.868 48468.868 1034.9029 1034.9029 Loop time of 2420.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 672.246 hours/ns, 0.413 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 | 2419.8 | 2419.8 | 2419.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092265 | 0.092265 | 0.092265 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19481 | 0.19481 | 0.19481 | 0.0 | 0.01 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312494 ave 312494 max 312494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312494 Ave neighs/atom = 78.1235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35569351216, Press = -0.848744962867918 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16105.802 -16105.802 -16253.511 -16253.511 285.75248 285.75248 48468.868 48468.868 1034.9029 1034.9029 50000 -16100.32 -16100.32 -16252.167 -16252.167 293.75729 293.75729 48578.592 48578.592 -2018.6936 -2018.6936 Loop time of 2401.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 667.117 hours/ns, 0.416 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 | 2401.3 | 2401.3 | 2401.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056008 | 0.056008 | 0.056008 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21435 | 0.21435 | 0.21435 | 0.0 | 0.01 Other | | 0.01778 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312532 ave 312532 max 312532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312532 Ave neighs/atom = 78.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329093438545, Press = -1.99989882551775 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16100.32 -16100.32 -16252.167 -16252.167 293.75729 293.75729 48578.592 48578.592 -2018.6936 -2018.6936 51000 -16105.423 -16105.423 -16255.991 -16255.991 291.28408 291.28408 48557.327 48557.327 -1821.6786 -1821.6786 Loop time of 2441.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.035 ns/day, 678.117 hours/ns, 0.410 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 | 2421.5 | 2421.5 | 2421.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075998 | 0.075998 | 0.075998 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2146 | 0.2146 | 0.2146 | 0.0 | 0.01 Other | | 0.03825 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312536 ave 312536 max 312536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312536 Ave neighs/atom = 78.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421140820912, Press = -0.777308964131425 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16082.912 -16082.912 -16243.567 -16243.567 310.79747 310.79747 48501.014 48501.014 1132.7767 1132.7767 52000 -16082.794 -16082.794 -16243.898 -16243.898 311.66627 311.66627 48593.132 48593.132 -1584.1768 -1584.1768 Loop time of 2260.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 627.868 hours/ns, 0.442 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2260 | 2260 | 2260 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036028 | 0.036028 | 0.036028 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20429 | 0.20429 | 0.20429 | 0.0 | 0.01 Other | | 0.03824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312574 ave 312574 max 312574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312574 Ave neighs/atom = 78.1435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4205410834, Press = -0.119063882358002 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16082.794 -16082.794 -16243.898 -16243.898 311.66627 311.66627 48593.132 48593.132 -1584.1768 -1584.1768 53000 -16085.429 -16085.429 -16245.649 -16245.649 309.95568 309.95568 48418.34 48418.34 3504.2071 3504.2071 Loop time of 2262.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 628.497 hours/ns, 0.442 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 | 2262.3 | 2262.3 | 2262.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19812 | 0.19812 | 0.19812 | 0.0 | 0.01 Other | | 0.01844 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312408 ave 312408 max 312408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312408 Ave neighs/atom = 78.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426288367533, Press = 0.272986404511026 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16085.429 -16085.429 -16245.649 -16245.649 309.95568 309.95568 48418.34 48418.34 3504.2071 3504.2071 54000 -16078.628 -16078.628 -16242.442 -16242.442 316.90865 316.90865 48611.103 48611.103 -1957.3829 -1957.3829 Loop time of 2276.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 632.236 hours/ns, 0.439 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 | 2275.8 | 2275.8 | 2275.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21609 | 0.21609 | 0.21609 | 0.0 | 0.01 Other | | 0.01834 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312552 ave 312552 max 312552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312552 Ave neighs/atom = 78.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387376597303, Press = -0.970165241510812 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16078.628 -16078.628 -16242.442 -16242.442 316.90865 316.90865 48611.103 48611.103 -1957.3829 -1957.3829 55000 -16079.901 -16079.901 -16242.843 -16242.843 315.22254 315.22254 48527.17 48527.17 564.35236 564.35236 Loop time of 2223.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.618 hours/ns, 0.450 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2223.1 | 2223.1 | 2223.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035654 | 0.035654 | 0.035654 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2336 | 0.2336 | 0.2336 | 0.0 | 0.01 Other | | 0.03807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312396 ave 312396 max 312396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312396 Ave neighs/atom = 78.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376343792904, Press = 0.595302818632266 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16079.901 -16079.901 -16242.843 -16242.843 315.22254 315.22254 48527.17 48527.17 564.35236 564.35236 56000 -16084.901 -16084.901 -16243.133 -16243.133 306.10885 306.10885 48548.341 48548.341 -313.25318 -313.25318 Loop time of 2255.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.457 hours/ns, 0.443 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2254.9 | 2254.9 | 2254.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038641 | 0.038641 | 0.038641 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23841 | 0.23841 | 0.23841 | 0.0 | 0.01 Other | | 0.01964 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378030425481, Press = -0.587291211534123 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16084.901 -16084.901 -16243.133 -16243.133 306.10885 306.10885 48548.341 48548.341 -313.25318 -313.25318 57000 -16079.647 -16079.647 -16244.259 -16244.259 318.4536 318.4536 48544.849 48544.849 -128.69371 -128.69371 Loop time of 2114.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 587.368 hours/ns, 0.473 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 | 2114.2 | 2114.2 | 2114.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037311 | 0.037311 | 0.037311 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21821 | 0.21821 | 0.21821 | 0.0 | 0.01 Other | | 0.03877 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370764047841, Press = 0.681781617478558 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16079.647 -16079.647 -16244.259 -16244.259 318.4536 318.4536 48544.849 48544.849 -128.69371 -128.69371 58000 -16081.076 -16081.076 -16244.096 -16244.096 315.37381 315.37381 48490.47 48490.47 1534.1078 1534.1078 Loop time of 2100.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 583.422 hours/ns, 0.476 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2100.1 | 2100.1 | 2100.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03625 | 0.03625 | 0.03625 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20614 | 0.20614 | 0.20614 | 0.0 | 0.01 Other | | 0.01856 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312522 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.1305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360650718245, Press = -1.49374836428269 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16081.076 -16081.076 -16244.096 -16244.096 315.37381 315.37381 48490.47 48490.47 1534.1078 1534.1078 59000 -16083.054 -16083.054 -16244.806 -16244.806 312.91965 312.91965 48607.314 48607.314 -2037.7884 -2037.7884 Loop time of 2114.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 587.476 hours/ns, 0.473 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2114.6 | 2114.6 | 2114.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056423 | 0.056423 | 0.056423 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1866 | 0.1866 | 0.1866 | 0.0 | 0.01 Other | | 0.03205 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312522 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.1305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.355189528932, Press = 0.797656667497397 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16083.054 -16083.054 -16244.806 -16244.806 312.91965 312.91965 48607.314 48607.314 -2037.7884 -2037.7884 60000 -16079.664 -16079.664 -16241.551 -16241.551 313.1815 313.1815 48490.041 48490.041 1766.6539 1766.6539 Loop time of 2109.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 586.017 hours/ns, 0.474 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 | 2109.4 | 2109.4 | 2109.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037566 | 0.037566 | 0.037566 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.01 Other | | 0.0186 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312430 ave 312430 max 312430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312430 Ave neighs/atom = 78.1075 Neighbor list builds = 0 Dangerous builds = 0 48544.6190697766 LAMMPS calculation completed