LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000494003 secs Reading potential file ./SM_521856783904_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_521856783904_000-files/b'Cu.meam' with DATE: 2007-06-11 Initial system volume: 47437.9270158353 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47437.927 47437.927 3877.4978 3877.4978 1000 -13848.287 -13848.287 -14017.807 -14017.807 327.94896 327.94896 47756.743 47756.743 2513.5308 2513.5308 Loop time of 112.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.368 hours/ns, 8.855 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.37 | 112.37 | 112.37 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078747 | 0.078747 | 0.078747 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4361 | 0.4361 | 0.4361 | 0.0 | 0.39 Other | | 0.03977 | | | 0.04 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: 156000 ave 156000 max 156000 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) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13848.287 -13848.287 -14017.807 -14017.807 327.94896 327.94896 47756.743 47756.743 2513.5308 2513.5308 2000 -13836.665 -13836.665 -14011.165 -14011.165 337.58302 337.58302 47826.434 47826.434 461.6382 461.6382 Loop time of 110.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.590 hours/ns, 9.081 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.63 | 109.63 | 109.63 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099449 | 0.099449 | 0.099449 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31395 | 0.31395 | 0.31395 | 0.0 | 0.29 Other | | 0.07987 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0s: 155811 ave 155811 max 155811 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311622 ave 311622 max 311622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311622 Ave neighs/atom = 77.9055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13871.841 -13871.841 -14023.975 -14023.975 294.31368 294.31368 47800.44 47800.44 387.63106 387.63106 3000 -13876.164 -13876.164 -14028.251 -14028.251 294.22217 294.22217 47790.447 47790.447 604.87794 604.87794 Loop time of 107.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.887 hours/ns, 9.294 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.08 | 107.08 | 107.08 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09888 | 0.09888 | 0.09888 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35756 | 0.35756 | 0.35756 | 0.0 | 0.33 Other | | 0.06015 | | | 0.06 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: 155787 ave 155787 max 155787 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311574 ave 311574 max 311574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311574 Ave neighs/atom = 77.8935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13876.164 -13876.164 -14028.251 -14028.251 294.22217 294.22217 47790.447 47790.447 604.87794 604.87794 4000 -13878.322 -13878.322 -14028.623 -14028.623 290.7675 290.7675 47826.157 47826.157 -298.11588 -298.11588 Loop time of 120.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.608 hours/ns, 8.265 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.43 | 120.43 | 120.43 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13871 | 0.13871 | 0.13871 | 0.0 | 0.11 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.39732 | 0.39732 | 0.39732 | 0.0 | 0.33 Other | | 0.01987 | | | 0.02 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: 155794 ave 155794 max 155794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311588 ave 311588 max 311588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311588 Ave neighs/atom = 77.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13878.322 -13878.322 -14028.623 -14028.623 290.7675 290.7675 47826.157 47826.157 -298.11588 -298.11588 5000 -13872.708 -13872.708 -14026.866 -14026.866 29.3514 -1321.3514 5000 -13842.284 -13842.284 -14014.476 -14014.476 333.11838 333.11838 47858.99 47858.99 -870.4789 -870.4789 Loop time of 124.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.494 hours/ns, 8.053 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.55 | 123.55 | 123.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45511 | 0.45511 | 0.45511 | 0.0 | 0.37 Other | | 0.05937 | | | 0.05 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: 155710 ave 155710 max 155710 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311420 ave 311420 max 311420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311420 Ave neighs/atom = 77.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.598285137743, Press = -196.402443914048 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13842.284 -13842.284 -14014.476 -14014.476 333.11838 333.11838 47858.99 47858.99 -870.4789 -870.4789 6000 -13837.951 -13837.951 -14012.831 -14012.831 338.31767 338.31767 47848.228 47848.228 -219.11881 -219.11881 Loop time of 118.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.779 hours/ns, 8.474 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.4 | 117.4 | 117.4 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079321 | 0.079321 | 0.079321 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48127 | 0.48127 | 0.48127 | 0.0 | 0.41 Other | | 0.03964 | | | 0.03 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: 155674 ave 155674 max 155674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311348 ave 311348 max 311348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311348 Ave neighs/atom = 77.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832533093077, Press = -40.724706472864 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13837.951 -13837.951 -14012.831 -14012.831 338.31767 338.31767 47848.228 47848.228 -219.11881 -219.11881 7000 -13838.056 -13838.056 -14013.025 -14013.025 338.4894 338.4894 47819.344 47819.344 702.65322 702.65322 Loop time of 123.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.253 hours/ns, 8.110 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.63 | 122.63 | 122.63 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098869 | 0.098869 | 0.098869 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49987 | 0.49987 | 0.49987 | 0.0 | 0.41 Other | | 0.07936 | | | 0.06 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: 155688 ave 155688 max 155688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311376 ave 311376 max 311376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311376 Ave neighs/atom = 77.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961551619346, Press = -21.6043136663069 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13838.056 -13838.056 -14013.025 -14013.025 338.4894 338.4894 47819.344 47819.344 702.65322 702.65322 8000 -13843.174 -13843.174 -14015.164 -14015.164 332.72463 332.72463 47782.577 47782.577 1565.5549 1565.5549 Loop time of 123.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.371 hours/ns, 8.082 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.99 | 122.99 | 122.99 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.13 Output | 0.020093 | 0.020093 | 0.020093 | 0.0 | 0.02 Modify | 0.40013 | 0.40013 | 0.40013 | 0.0 | 0.32 Other | | 0.1598 | | | 0.13 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: 155758 ave 155758 max 155758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311516 ave 311516 max 311516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311516 Ave neighs/atom = 77.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.627760238497, Press = -4.20371852210132 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13843.174 -13843.174 -14015.164 -14015.164 332.72463 332.72463 47782.577 47782.577 1565.5549 1565.5549 9000 -13837.61 -13837.61 -14013.008 -14013.008 339.31892 339.31892 47756.018 47756.018 2275.2655 2275.2655 Loop time of 123.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.303 hours/ns, 8.098 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.87 | 122.87 | 122.87 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39922 | 0.39922 | 0.39922 | 0.0 | 0.32 Other | | 0.0998 | | | 0.08 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: 155785 ave 155785 max 155785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311570 ave 311570 max 311570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311570 Ave neighs/atom = 77.8925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.00311069078, Press = 7.18771801556238 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13837.61 -13837.61 -14013.008 -14013.008 339.31892 339.31892 47756.018 47756.018 2275.2655 2275.2655 10000 -13839.027 -13839.027 -14012.647 -14012.647 335.87949 335.87949 47831.072 47831.072 313.60035 313.60035 Loop time of 123.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.411 hours/ns, 8.072 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.08 | 123.08 | 123.08 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6102 | 0.6102 | 0.6102 | 0.0 | 0.49 Other | | 0.07956 | | | 0.06 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: 155735 ave 155735 max 155735 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311470 ave 311470 max 311470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311470 Ave neighs/atom = 77.8675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.036888535854, Press = 9.68506182899925 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13839.027 -13839.027 -14012.647 -14012.647 335.87949 335.87949 47831.072 47831.072 313.60035 313.60035 11000 -13841.678 -13841.678 -14013.832 -14013.832 333.04402 333.04402 47867.227 47867.227 -887.37324 -887.37324 Loop time of 114.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.696 hours/ns, 8.764 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.57 | 113.57 | 113.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35944 | 0.35944 | 0.35944 | 0.0 | 0.31 Other | | 0.05952 | | | 0.05 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: 155719 ave 155719 max 155719 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311438 ave 311438 max 311438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311438 Ave neighs/atom = 77.8595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.977047523968, Press = 0.723860978681974 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13841.678 -13841.678 -14013.832 -14013.832 333.04402 333.04402 47867.227 47867.227 -887.37324 -887.37324 12000 -13844.966 -13844.966 -14014.858 -14014.858 328.66872 328.66872 47853.946 47853.946 -589.91122 -589.91122 Loop time of 119.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.080 hours/ns, 8.397 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.53 | 118.53 | 118.53 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11883 | 0.11883 | 0.11883 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42142 | 0.42142 | 0.42142 | 0.0 | 0.35 Other | | 0.01962 | | | 0.02 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: 155706 ave 155706 max 155706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311412 ave 311412 max 311412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311412 Ave neighs/atom = 77.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.79508575631, Press = -3.72954050256815 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13844.966 -13844.966 -14014.858 -14014.858 328.66872 328.66872 47853.946 47853.946 -589.91122 -589.91122 13000 -13841.007 -13841.007 -14015.392 -14015.392 337.35972 337.35972 47848.318 47848.318 -631.3783 -631.3783 Loop time of 124.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.656 hours/ns, 8.015 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.18 | 124.18 | 124.18 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42116 | 0.42116 | 0.42116 | 0.0 | 0.34 Other | | 0.03959 | | | 0.03 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: 155729 ave 155729 max 155729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311458 ave 311458 max 311458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311458 Ave neighs/atom = 77.8645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.037672451313, Press = -3.99262599125631 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13841.007 -13841.007 -14015.392 -14015.392 337.35972 337.35972 47848.318 47848.318 -631.3783 -631.3783 14000 -13841.556 -13841.556 -14015.375 -14015.375 336.26482 336.26482 47843.049 47843.049 -42.592163 -42.592163 Loop time of 121.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.828 hours/ns, 8.211 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.03 | 121.03 | 121.03 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51741 | 0.51741 | 0.51741 | 0.0 | 0.42 Other | | 0.07951 | | | 0.07 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: 155665 ave 155665 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311576 Ave neighs/atom = 77.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.642829426547, Press = 2.44386243965265 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13894.037 -13894.037 -14036.144 -14036.144 274.91613 274.91613 47779.115 47779.115 542.99703 542.99703 15000 -13888.278 -13888.278 -14030.061 -14030.061 274.29012 274.29012 47814.886 47814.886 -482.60951 -482.60951 Loop time of 116.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.298 hours/ns, 8.600 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.65 | 115.65 | 115.65 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059078 | 0.059078 | 0.059078 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46062 | 0.46062 | 0.46062 | 0.0 | 0.40 Other | | 0.09996 | | | 0.09 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: 155831 ave 155831 max 155831 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311662 ave 311662 max 311662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311662 Ave neighs/atom = 77.9155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.721911639529, Press = 0.626737300694771 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13888.278 -13888.278 -14030.061 -14030.061 274.29012 274.29012 47814.886 47814.886 -482.60951 -482.60951 16000 -13889.625 -13889.625 -14031.454 -14031.454 274.37792 274.37792 47796.512 47796.512 144.81418 144.81418 Loop time of 120.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.409 hours/ns, 8.314 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.47 | 119.47 | 119.47 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54174 | 0.54174 | 0.54174 | 0.0 | 0.45 Other | | 0.1005 | | | 0.08 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: 155784 ave 155784 max 155784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311568 ave 311568 max 311568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311568 Ave neighs/atom = 77.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.70173887083, Press = 3.01828548099065 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13889.625 -13889.625 -14031.454 -14031.454 274.37792 274.37792 47796.512 47796.512 144.81418 144.81418 17000 -13891.521 -13891.521 -14031.49 -14031.49 270.77809 270.783245 17000 -13844.473 -13844.473 -14014.017 -14014.017 327.99316 327.99316 47776.672 47776.672 1407.3896 1407.3896 Loop time of 120.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.456 hours/ns, 8.303 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.82 | 119.82 | 119.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1159 | 0.1159 | 0.1159 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44066 | 0.44066 | 0.44066 | 0.0 | 0.37 Other | | 0.05959 | | | 0.05 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: 155716 ave 155716 max 155716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311432 ave 311432 max 311432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311432 Ave neighs/atom = 77.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.72649125546, Press = -1.82462299647975 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13844.473 -13844.473 -14014.017 -14014.017 327.99316 327.99316 47776.672 47776.672 1407.3896 1407.3896 18000 -13848.325 -13848.325 -14017.436 -14017.436 327.15695 327.15695 47753.025 47753.025 2076.738 2076.738 Loop time of 117.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.506 hours/ns, 8.546 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.44 | 116.44 | 116.44 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40234 | 0.40234 | 0.40234 | 0.0 | 0.34 Other | | 0.03983 | | | 0.03 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: 155698 ave 155698 max 155698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311396 ave 311396 max 311396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311396 Ave neighs/atom = 77.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.614456072544, Press = 0.150878752109294 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13848.325 -13848.325 -14017.436 -14017.436 327.15695 327.15695 47753.025 47753.025 2076.738 2076.738 19000 -13841.087 -13841.087 -14016.627 -14016.627 339.59451 339.59451 47799.622 47799.622 1144.4938 1144.4938 Loop time of 114.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.900 hours/ns, 8.708 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.27 | 114.27 | 114.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099229 | 0.099229 | 0.099229 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43418 | 0.43418 | 0.43418 | 0.0 | 0.38 Other | | 0.03965 | | | 0.03 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: 155779 ave 155779 max 155779 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311558 ave 311558 max 311558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311558 Ave neighs/atom = 77.8895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.496056914053, Press = 1.45483557042111 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13841.087 -13841.087 -14016.627 -14016.627 339.59451 339.59451 47799.622 47799.622 1144.4938 1144.4938 20000 -13842.102 -13842.102 -14011.542 -14011.542 327.79383 327.79383 47828.511 47828.511 160.96374 160.96374 Loop time of 116.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.289 hours/ns, 8.603 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.7 | 115.7 | 115.7 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058872 | 0.058872 | 0.058872 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40026 | 0.40026 | 0.40026 | 0.0 | 0.34 Other | | 0.07956 | | | 0.07 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: 155725 ave 155725 max 155725 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311450 ave 311450 max 311450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311450 Ave neighs/atom = 77.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38690262788, Press = 0.0819195465389783 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13842.102 -13842.102 -14011.542 -14011.542 327.79383 327.79383 47828.511 47828.511 160.96374 160.96374 21000 -13845.635 -13845.635 -14014.748 -14014.748 327.16038 327.16038 47813.718 47813.718 457.37803 457.37803 Loop time of 116.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.451 hours/ns, 8.560 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.22 | 116.22 | 116.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11881 | 0.11881 | 0.11881 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44 | 0.44 | 0.44 | 0.0 | 0.38 Other | | 0.03942 | | | 0.03 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: 155672 ave 155672 max 155672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311344 ave 311344 max 311344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311344 Ave neighs/atom = 77.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.308539431754, Press = -0.610144920256414 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13845.635 -13845.635 -14014.748 -14014.748 327.16038 327.16038 47813.718 47813.718 457.37803 457.37803 22000 -13839.046 -13839.046 -14014.356 -14014.356 339.14923 339.14923 47800.005 47800.005 807.28681 807.28681 Loop time of 114.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.702 hours/ns, 8.762 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.43 | 113.43 | 113.43 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49147 | 0.49147 | 0.49147 | 0.0 | 0.43 Other | | 0.05978 | | | 0.05 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: 155727 ave 155727 max 155727 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311454 ave 311454 max 311454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311454 Ave neighs/atom = 77.8635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30297189592, Press = 0.323502559277024 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13839.046 -13839.046 -14014.356 -14014.356 339.14923 339.14923 47800.005 47800.005 807.28681 807.28681 23000 -13840.037 -13840.037 -14013.879 -14013.879 336.31043 336.31043 47804.576 47804.576 763.80522 763.80522 Loop time of 115.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.159 hours/ns, 8.638 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.19 | 115.19 | 115.19 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098549 | 0.098549 | 0.098549 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46014 | 0.46014 | 0.46014 | 0.0 | 0.40 Other | | 0.01946 | | | 0.02 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: 155693 ave 155693 max 155693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311386 ave 311386 max 311386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311386 Ave neighs/atom = 77.8465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268507159928, Press = 1.21668713519583 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13840.037 -13840.037 -14013.879 -14013.879 336.31043 336.31043 47804.576 47804.576 763.80522 763.80522 24000 -13842.605 -13842.605 -14015.457 -14015.457 334.39401 334.39401 47846.99 47846.99 -342.2038 -342.2038 Loop time of 116.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.369 hours/ns, 8.582 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.89 | 115.89 | 115.89 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03898 | 0.03898 | 0.03898 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52575 | 0.52575 | 0.52575 | 0.0 | 0.45 Other | | 0.07983 | | | 0.07 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: 155730 ave 155730 max 155730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311460 ave 311460 max 311460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311460 Ave neighs/atom = 77.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191410836959, Press = 1.68838599100867 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13842.605 -13842.605 -14015.457 -14015.457 334.39401 334.39401 47846.99 47846.99 -342.2038 -342.2038 25000 -13846.144 -13846.144 -14016.492 -14016.492 329.55087 329.55087 47889.19 47889.19 -1633.5662 -1633.5662 Loop time of 112.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.193 hours/ns, 8.905 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.79 | 111.79 | 111.79 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34853 | 0.34853 | 0.34853 | 0.0 | 0.31 Other | | 0.03953 | | | 0.04 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: 155706 ave 155706 max 155706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311412 ave 311412 max 311412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311412 Ave neighs/atom = 77.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.192593584583, Press = 0.527413030016052 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13846.144 -13846.144 -14016.492 -14016.492 329.55087 329.55087 47889.19 47889.19 -1633.5662 -1633.5662 26000 -13841.26 -13841.26 -14015.684 -14015.684 337.43548 337.43548 47897.472 47897.472 -1752.0265 -1752.0265 Loop time of 106.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.452 hours/ns, 9.432 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.47 | 105.47 | 105.47 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35307 | 0.35307 | 0.35307 | 0.0 | 0.33 Other | | 0.03958 | | | 0.04 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: 155705 ave 155705 max 155705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311410 ave 311410 max 311410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311410 Ave neighs/atom = 77.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122661220796, Press = -1.1887314678142 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13841.26 -13841.26 -14015.684 -14015.684 337.43548 337.43548 47897.472 47897.472 -1752.0265 -1752.0265 27000 -13839.509 -13839.509 -14014.401 -14014.401 338.34004 338.34004 47884.091 47884.091 -1269.8768 -1269.8768 Loop time of 106.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.462 hours/ns, 9.428 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.36 | 105.36 | 105.36 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54956 | 0.54956 | 0.54956 | 0.0 | 0.52 Other | | 0.01956 | | | 0.02 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: 155689 ave 155689 max 155689 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311378 ave 311378 max 311378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311378 Ave neighs/atom = 77.8445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13595402798, Press = -2.66782398840295 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13839.509 -13839.509 -14014.401 -14014.401 338.34004 338.34004 47884.091 47884.091 -1269.8768 -1269.8768 28000 -13839.004 -13839.004 -14013.555 -14013.555 337.67927 337.67927 47847.821 47847.821 -206.8939 -206.8939 Loop time of 102.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.466 hours/ns, 9.758 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.96 | 101.96 | 101.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 0.12 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36016 | 0.36016 | 0.36016 | 0.0 | 0.35 Other | | 0.0395 | | | 0.04 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: 155728 ave 155728 max 155728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311456 ave 311456 max 311456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311456 Ave neighs/atom = 77.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.176436270964, Press = -1.21204618830925 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13839.004 -13839.004 -14013.555 -14013.555 337.67927 337.67927 47847.821 47847.821 -206.8939 -206.8939 29000 -13833.534 -13833.534 -14010.497 -14010.497 342.34734 342.34734 47841.002 47841.002 -79.482728 -79.482728 Loop time of 101.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.199 hours/ns, 9.851 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.98 | 100.98 | 100.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058842 | 0.058842 | 0.058842 | 0.0 | 0.06 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41421 | 0.41421 | 0.41421 | 0.0 | 0.41 Other | | 0.05948 | | | 0.06 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: 155711 ave 155711 max 155711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311422 ave 311422 max 311422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311422 Ave neighs/atom = 77.8555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.195730155688, Press = 0.353173769682718 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13833.534 -13833.534 -14010.497 -14010.497 342.34734 342.34734 47841.002 47841.002 -79.482728 -79.482728 30000 -13842.649 -13842.649 -14013.765 -14013.765 331.03584 331.03584 47823.379 47823.379 449.25272 449.25272 Loop time of 99.0849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.524 hours/ns, 10.092 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.449 | 98.449 | 98.449 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1381 | 0.1381 | 0.1381 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47879 | 0.47879 | 0.47879 | 0.0 | 0.48 Other | | 0.01937 | | | 0.02 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: 155709 ave 155709 max 155709 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311418 ave 311418 max 311418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311418 Ave neighs/atom = 77.8545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.213481648211, Press = 0.884139462381705 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13842.649 -13842.649 -14013.765 -14013.765 331.03584 331.03584 47823.379 47823.379 449.25272 449.25272 31000 -13842.903 -13842.903 -14013.927 -14013.927 330.85905 330.85905 47834.349 47834.349 5.0367204 5.0367204 Loop time of 98.6052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.390 hours/ns, 10.141 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.035 | 98.035 | 98.035 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078946 | 0.078946 | 0.078946 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47218 | 0.47218 | 0.47218 | 0.0 | 0.48 Other | | 0.01935 | | | 0.02 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: 155724 ave 155724 max 155724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311448 ave 311448 max 311448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311448 Ave neighs/atom = 77.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24687834747, Press = 1.50099392482838 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13842.903 -13842.903 -14013.927 -14013.927 330.85905 330.85905 47834.349 47834.349 5.0367204 5.0367204 32000 -13840.229 -13840.229 -14015.08 -14015.08 338.26098 338.26098 47879.881 47879.881 -1281.2018 -1281.2018 Loop time of 97.2851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.024 hours/ns, 10.279 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.766 | 96.766 | 96.766 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058212 | 0.058212 | 0.058212 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44143 | 0.44143 | 0.44143 | 0.0 | 0.45 Other | | 0.0195 | | | 0.02 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: 155727 ave 155727 max 155727 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311454 ave 311454 max 311454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311454 Ave neighs/atom = 77.8635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325446539574, Press = 1.3675164109872 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13840.229 -13840.229 -14015.08 -14015.08 338.26098 338.26098 47879.881 47879.881 -1281.2018 -1281.2018 33000 -13840.737 -13840.737 -14015.797 -14015.797 338.66561 338.66561 47897.53 47897.53 -1752.0685 -1752.0685 Loop time of 99.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.696 hours/ns, 10.029 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.278 | 99.278 | 99.278 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039434 | 0.039434 | 0.039434 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3491 | 0.3491 | 0.3491 | 0.0 | 0.35 Other | | 0.03939 | | | 0.04 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: 155666 ave 155666 max 155666 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311332 ave 311332 max 311332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311332 Ave neighs/atom = 77.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285370352523, Press = -0.532236442894285 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13840.737 -13840.737 -14015.797 -14015.797 338.66561 338.66561 47897.53 47897.53 -1752.0685 -1752.0685 34000 -13837.917 -13837.917 -14013.414 -14013.414 339.51031 339.51031 47877.736 47877.736 -1057.8987 -1057.8987 Loop time of 93.8039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.057 hours/ns, 10.661 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.235 | 93.235 | 93.235 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1592 | 0.1592 | 0.1592 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39029 | 0.39029 | 0.39029 | 0.0 | 0.42 Other | | 0.01932 | | | 0.02 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: 155691 ave 155691 max 155691 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311382 ave 311382 max 311382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311382 Ave neighs/atom = 77.8455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.299876275255, Press = -0.963770369645617 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13837.917 -13837.917 -14013.414 -14013.414 339.51031 339.51031 47877.736 47877.736 -1057.8987 -1057.8987 35000 -13845.428 -13845.428 -14014.813 -14014.813 327.68648 327.68648 47845.574 47845.574 -223.49508 -223.49508 Loop time of 94.0185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.116 hours/ns, 10.636 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.551 | 93.551 | 93.551 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088766 | 0.088766 | 0.088766 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35911 | 0.35911 | 0.35911 | 0.0 | 0.38 Other | | 0.01918 | | | 0.02 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: 155701 ave 155701 max 155701 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311402 ave 311402 max 311402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311402 Ave neighs/atom = 77.8505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280823902395, Press = -1.21220872125094 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13845.428 -13845.428 -14014.813 -14014.813 327.68648 327.68648 47845.574 47845.574 -223.49508 -223.49508 36000 -13845.257 -13845.257 -14015.943 -14015.943 330.20219 330.20219 47835.34 47835.34 -48.83076 -48.83076 Loop time of 93.8728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.076 hours/ns, 10.653 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.455 | 93.455 | 93.455 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038985 | 0.038985 | 0.038985 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33882 | 0.33882 | 0.33882 | 0.0 | 0.36 Other | | 0.03968 | | | 0.04 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: 155741 ave 155741 max 155741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311482 ave 311482 max 311482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311482 Ave neighs/atom = 77.8705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230949918587, Press = -1.43958663423643 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13845.257 -13845.257 -14015.943 -14015.943 330.20219 330.20219 47835.34 47835.34 -48.83076 -48.83076 37000 -13838.853 -13838.853 -14012.213 -14012.213 335.37744 335.37744 47848.748 47848.748 -261.85121 -261.85121 Loop time of 100.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.010 hours/ns, 9.917 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.29 | 100.29 | 100.29 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14047 | 0.14047 | 0.14047 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32341 | 0.32341 | 0.32341 | 0.0 | 0.32 Other | | 0.07968 | | | 0.08 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: 155716 ave 155716 max 155716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311432 ave 311432 max 311432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311432 Ave neighs/atom = 77.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186465422768, Press = -0.597201878091212 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13838.853 -13838.853 -14012.213 -14012.213 335.37744 335.37744 47848.748 47848.748 -261.85121 -261.85121 38000 -13844.114 -13844.114 -14012.796 -14012.796 326.32547 326.32547 47868.851 47868.851 -1039.6371 -1039.6371 Loop time of 100.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.815 hours/ns, 9.987 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.613 | 99.613 | 99.613 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079148 | 0.079148 | 0.079148 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3709 | 0.3709 | 0.3709 | 0.0 | 0.37 Other | | 0.06962 | | | 0.07 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: 155714 ave 155714 max 0 0 0 0 0 0 Total # of neighbors = 311726 Ave neighs/atom = 77.9315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446574264411, Press = -0.0413491665295092 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13909.408 -13909.408 -14039.793 -14039.793 252.23887 252.23887 47786.65 47786.65 212.57465 212.57465 39000 -13908.415 -13908.415 -14040.522 -14040.522 255.56862 255.56862 47865.711 47865.711 -2057.1386 -2057.1386 Loop time of 97.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.042 hours/ns, 10.272 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.772 | 96.772 | 96.772 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1194 | 0.1194 | 0.1194 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43989 | 0.43989 | 0.43989 | 0.0 | 0.45 Other | | 0.01966 | | | 0.02 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: 155868 ave 155868 max 155868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311736 ave 311736 max 311736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311736 Ave neighs/atom = 77.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432518586503, Press = -0.122374465097214 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13908.415 -13908.415 -14040.522 -14040.522 255.56862 255.56862 47865.711 47865.711 -2057.1386 -2057.1386 40000 -13908.493 -13908.493 -14040.712 -14040.712 255.7884 255.7884 47836.8 47836.8 -1338.5449 -1338.5449 Loop time of 89.7914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.942 hours/ns, 11.137 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.311 | 89.311 | 89.311 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099101 | 0.099101 | 0.099101 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36131 | 0.36131 | 0.36131 | 0.0 | 0.40 Other | | 0.01991 | | | 0.02 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: 155852 ave 155852 max 155852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311704 ave 311704 max 311704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311704 Ave neighs/atom = 77.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.427647989243, Press = 1.32714300019107 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13908.493 -13908.493 -14040.712 -14040.712 255.7884 255.7884 47836.8 47836.8 -1338.5449 -1338.5449 41000 -13911.761 -13911.761 -14040.587 -14040.587 249.22382 249.22382 47798.093 47798.093 -357.93284 -357.93284 Loop time of 86.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.955 hours/ns, 11.596 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.637 | 85.637 | 85.637 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.13 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.39241 | 0.39241 | 0.39241 | 0.0 | 0.46 Other | | 0.09992 | | | 0.12 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: 155863 ave 155863 max 155863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311726 ave 311726 max 311726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311726 Ave neighs/atom = 77.9315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430252701463, Press = 1.23919469691373 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13911.761 -13911.761 -14040.587 -14040.587 249.22382 249.22382 47798.093 47798.093 -357.93284 -357.93284 42000 -13913.444 -13913.444 -14043.143 -14043.143 250.91179 250.91179 47804.901 47804.901 -520.73151 -520.73151 Loop time of 87.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.243 hours/ns, 11.458 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.895 | 86.895 | 86.895 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0389 | 0.0389 | 0.0389 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32112 | 0.32112 | 0.32112 | 0.0 | 0.37 Other | | 0.01982 | | | 0.02 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: 155869 ave 155869 max 155869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311738 ave 311738 max 311738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311738 Ave neighs/atom = 77.9345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430698886757, Press = 0.623667070024622 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13913.444 -13913.444 -14043.143 -14043.143 250.91179 250.91179 47804.901 47804.901 -520.73151 -520.73151 43000 -13908.815 -13908.815 -14041.642 -14041.642 256.96211 256.96211 47791.652 47791.652 -146.22625 -146.22625 Loop time of 94.2026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.167 hours/ns, 10.615 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.744 | 93.744 | 93.744 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079018 | 0.079018 | 0.079018 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32022 | 0.32022 | 0.32022 | 0.0 | 0.34 Other | | 0.05956 | | | 0.06 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: 155868 ave 155868 max 155868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311736 ave 311736 max 311736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311736 Ave neighs/atom = 77.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.398226636807, Press = 0.923058379624248 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13908.815 -13908.815 -14041.642 -14041.642 256.96211 256.96211 47791.652 47791.652 -146.22625 -146.22625 44000 -13911.589 -13911.589 -14042.426 -14042.426 253.11214 253.11214 47773.351 47773.351 320.81627 320.81627 Loop time of 91.0876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.302 hours/ns, 10.978 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.497 | 90.497 | 90.497 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39104 | 0.39104 | 0.39104 | 0.0 | 0.43 Other | | 0.08012 | | | 0.09 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: 155870 ave 155870 max 155870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311740 ave 311740 max 311740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311740 Ave neighs/atom = 77.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354808848966, Press = 0.819585846970068 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13911.589 -13911.589 -14042.426 -14042.426 253.11214 253.11214 47773.351 47773.351 320.81627 320.81627 45000 -13912.91 -13912.91 -14041.544 -14041.544 248.851 248.851 47732.274 47732.274 1564.2581 1564.2581 Loop time of 83.497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.194 hours/ns, 11.976 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.994 | 82.994 | 82.994 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32868 | 0.32868 | 0.32868 | 0.0 | 0.39 Other | | 0.04008 | | | 0.05 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: 155865 ave 155865 max 155865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311730 ave 311730 max 311730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311730 Ave neighs/atom = 77.9325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.335223394781, Press = 0.793629106823504 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13912.91 -13912.91 -14041.544 -14041.544 248.851 248.851 47732.274 47732.274 1564.2581 1564.2581 46000 -13910.657 -13910.657 -14040.552 -14040.552 251.29104 251.29104 47740.045 47740.045 1286.5286 1286.5286 Loop time of 79.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.468 | 79.468 | 79.468 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069187 | 0.069187 | 0.069187 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27197 | 0.27197 | 0.27197 | 0.0 | 0.34 Other | | 0.04985 | | | 0.06 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: 155886 ave 155886 max 155886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311772 ave 311772 max 311772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311772 Ave neighs/atom = 77.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.321438779297, Press = -0.284438554269247 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13910.657 -13910.657 -14040.552 -14040.552 251.29104 251.29104 47740.045 47740.045 1286.5286 1286.5286 47000 -13908.848 -13908.848 -14036.565 -14036.565 247.0775 247.0775 47797.374 47797.374 -293.41645 -293.41645 Loop time of 72.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.169 hours/ns, 13.772 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.309 | 72.309 | 72.309 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0587 | 0.0587 | 0.0587 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20196 | 0.20196 | 0.20196 | 0.0 | 0.28 Other | | 0.03981 | | | 0.05 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: 155880 ave 155880 max 155880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311760 ave 311760 max 311760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311760 Ave neighs/atom = 77.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312044486145, Press = -0.448489715915038 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13908.848 -13908.848 -14036.565 -14036.565 247.0775 247.0775 47797.374 47797.374 -293.41645 -293.41645 48000 -13909.26 -13909.26 -14040.718 -14040.718 254.31374 254.31374 47815.536 47815.536 -885.36229 -885.36229 Loop time of 79.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.007 hours/ns, 12.623 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.804 | 78.804 | 78.804 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058917 | 0.058917 | 0.058917 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30047 | 0.30047 | 0.30047 | 0.0 | 0.38 Other | | 0.05982 | | | 0.08 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: 155833 ave 155833 max 155833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311666 ave 311666 max 311666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311666 Ave neighs/atom = 77.9165 Neighbor list builds = 0 Dangerous builds = 0 47788.1209488397 LAMMPS calculation completed