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 = 3.48714 3.48714 3.48714 Created orthogonal box = (0 0 0) to (34.8714 34.8714 34.8714) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000487089 secs Initial system volume: 42404.2821061725 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17672.033 -17672.033 -17813.228 -17813.228 273.15 273.15 42404.282 42404.282 3556.5261 3556.5261 1000 -17519.593 -17519.593 -17668.493 -17668.493 288.05772 288.05772 42870.49 42870.49 1388.1963 1388.1963 Loop time of 118.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.807 hours/ns, 8.467 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.49 | 117.49 | 117.49 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13217 | 0.13217 | 0.13217 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37715 | 0.37715 | 0.37715 | 0.0 | 0.32 Other | | 0.1016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17519.593 -17519.593 -17668.493 -17668.493 288.05772 288.05772 42870.49 42870.49 1388.1963 1388.1963 2000 -17531.926 -17531.926 -17669.297 -17669.297 265.75485 265.75485 42877.463 42877.463 752.67093 752.67093 Loop time of 117.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.676 hours/ns, 8.501 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.05 | 117.05 | 117.05 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20346 | 0.20346 | 0.20346 | 0.0 | 0.17 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33666 | 0.33666 | 0.33666 | 0.0 | 0.29 Other | | 0.0413 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703268 ave 703268 max 703268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703268 Ave neighs/atom = 175.817 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17531.926 -17531.926 -17669.297 -17669.297 265.75485 265.75485 42877.463 42877.463 752.67093 752.67093 3000 -17526.345 -17526.345 -17670.971 -17670.971 279.78851 279.78851 42900.664 42900.664 -134.60684 -134.60684 Loop time of 115.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.981 hours/ns, 8.686 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.56 | 114.56 | 114.56 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37447 | 0.37447 | 0.37447 | 0.0 | 0.33 Other | | 0.04148 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703122 ave 703122 max 703122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703122 Ave neighs/atom = 175.78 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17526.345 -17526.345 -17670.971 -17670.971 279.78851 279.78851 42900.664 42900.664 -134.60684 -134.60684 4000 -17527.195 -17527.195 -17668.71 -17668.71 273.77102 273.77102 42905.395 42905.395 -160.16541 -160.16541 Loop time of 113.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.454 hours/ns, 8.831 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.62 | 112.62 | 112.62 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41725 | 0.41725 | 0.41725 | 0.0 | 0.37 Other | | 0.06132 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703244 ave 703244 max 703244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703244 Ave neighs/atom = 175.811 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17527.195 -17527.195 -17668.71 -17668.71 273.77102 273.77102 42905.395 42905.395 -160.16541 -160.16541 5000 -17529.593 -17529.593 -17671.167 -17671.167 273.88503 273.88503 42907.011 42907.011 -519.93505 -519.93505 Loop time of 113.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.478 hours/ns, 8.824 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.11 | 113.11 | 113.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21429 | 0.21429 | 0.21429 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27679 | 0.27679 | 0.27679 | 0.0 | 0.24 Other | | 0.06222 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703506 ave 703506 max 703506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703506 Ave neighs/atom = 175.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.687880976623, Press = 195.622867924882 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17550.791 -17550.791 -17681.746 -17681.746 253.34059 253.34059 42876.585 42876.585 -839.18039 -839.18039 6000 -17546.063 -17546.063 -17677.95 -17677.95 255.14455 255.14455 42876.798 42876.798 -408.79785 -408.79785 Loop time of 113.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.410 hours/ns, 8.844 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.54 | 112.54 | 112.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30154 | 0.30154 | 0.30154 | 0.0 | 0.27 Other | | 0.1215 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703358 ave 703358 max 703358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703358 Ave neighs/atom = 175.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726587314817, Press = -9.7757593686295 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17546.063 -17546.063 -17677.95 -17677.95 255.14455 255.14455 42876.798 42876.798 -408.79785 -408.79785 7000 -17551.598 -17551.598 -17681.294 -17681.294 250.90515 250.90515 42801.351 42801.351 2241.9703 2241.9703 Loop time of 115.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.058 hours/ns, 8.665 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.65 | 114.65 | 114.65 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093262 | 0.093262 | 0.093262 | 0.0 | 0.08 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.60307 | 0.60307 | 0.60307 | 0.0 | 0.52 Other | | 0.06163 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703374 ave 703374 max 703374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703374 Ave neighs/atom = 175.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.990073762386, Press = 13.8063422003621 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17551.598 -17551.598 -17681.294 -17681.294 250.90515 250.90515 42801.351 42801.351 2241.9703 2241.9703 8000 -17546.949 -17546.949 -17676.516 -17676.516 250.65631 250.65631 42885.908 42885.908 -602.20413 -602.20413 Loop time of 110.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.710 hours/ns, 9.045 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.92 | 109.92 | 109.92 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38519 | 0.38519 | 0.38519 | 0.0 | 0.35 Other | | 0.08144 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703698 ave 703698 max 703698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703698 Ave neighs/atom = 175.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872836579053, Press = 26.6765176290497 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17546.949 -17546.949 -17676.516 -17676.516 250.65631 250.65631 42885.908 42885.908 -602.20413 -602.20413 9000 -17549.569 -17549.569 -17680.179 -17680.179 252.67414 252.67414 42887.208 42887.208 -1075.0059 -1075.0059 Loop time of 110.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.598 hours/ns, 9.078 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.67 | 109.67 | 109.67 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32171 | 0.32171 | 0.32171 | 0.0 | 0.29 Other | | 0.04126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703378 ave 703378 max 703378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703378 Ave neighs/atom = 175.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.414434560613, Press = -3.27444816803306 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17549.569 -17549.569 -17680.179 -17680.179 252.67414 252.67414 42887.208 42887.208 -1075.0059 -1075.0059 10000 -17546.265 -17546.265 -17677.172 -17677.172 253.24698 253.24698 42844.191 42844.191 1038.0509 1038.0509 Loop time of 109.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.377 hours/ns, 9.144 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 | 108.86 | 108.86 | 108.86 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093534 | 0.093534 | 0.093534 | 0.0 | 0.09 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.35916 | 0.35916 | 0.35916 | 0.0 | 0.33 Other | | 0.04116 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703418 ave 703418 max 703418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703418 Ave neighs/atom = 175.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.516092700088, Press = 2.6638639829998 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17546.265 -17546.265 -17677.172 -17677.172 253.24698 253.24698 42844.191 42844.191 1038.0509 1038.0509 11000 -17552.741 -17552.741 -17683.264 -17683.264 252.5049 252.5049 42858.686 42858.686 -356.7264 -356.7264 Loop time of 108.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.160 hours/ns, 9.210 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.08 | 108.08 | 108.08 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36109 | 0.36109 | 0.36109 | 0.0 | 0.33 Other | | 0.02124 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703516 ave 703516 max 703516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703516 Ave neighs/atom = 175.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.355067533785, Press = 6.09173711330494 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17552.741 -17552.741 -17683.264 -17683.264 252.5049 252.5049 42858.686 42858.686 -356.7264 -356.7264 12000 -17547.449 -17547.449 -17679.084 -17679.084 254.65714 254.65714 42890.227 42890.227 -1073.0803 -1073.0803 Loop time of 110.478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.688 hours/ns, 9.052 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.88 | 109.88 | 109.88 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23995 | 0.23995 | 0.23995 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30082 | 0.30082 | 0.30082 | 0.0 | 0.27 Other | | 0.06131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703516 ave 703516 max 703516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703516 Ave neighs/atom = 175.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.124778220334, Press = 0.392655218223203 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17547.449 -17547.449 -17679.084 -17679.084 254.65714 254.65714 42890.227 42890.227 -1073.0803 -1073.0803 13000 -17549.555 -17549.555 -17680.57 -17680.57 253.45866 253.45866 42815.819 42815.819 1767.3227 1767.3227 Loop time of 108.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.164 hours/ns, 9.209 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 | 108.14 | 108.14 | 108.14 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092785 | 0.092785 | 0.092785 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32025 | 0.32025 | 0.32025 | 0.0 | 0.29 Other | | 0.04103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703392 ave 703392 max 703392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703392 Ave neighs/atom = 175.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.053509796507, Press = -4.77035128262314 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17549.555 -17549.555 -17680.57 -17680.57 253.45866 253.45866 42815.819 42815.819 1767.3227 1767.3227 14000 -17548.142 -17548.142 -17680.014 -17680.014 255.11517 255.11517 42829.038 42829.038 1300.1348 1300.1348 Loop time of 108.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.177 hours/ns, 9.205 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.13 | 108.13 | 108.13 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073247 | 0.073247 | 0.073247 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37162 | 0.37162 | 0.37162 | 0.0 | 0.34 Other | | 0.06109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703676 ave 703676 max 703676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703676 Ave neighs/atom = 175.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.124300393158, Press = 6.18875749907287 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17548.142 -17548.142 -17680.014 -17680.014 255.11517 255.11517 42829.038 42829.038 1300.1348 1300.1348 15000 -17547.989 -17547.989 -17679.114 -17679.114 253.66961 253.66961 42893.63 42893.63 -1216.4561 -1216.4561 Loop time of 108.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.185 hours/ns, 9.202 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 | 108.21 | 108.21 | 108.21 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089689 | 0.089689 | 0.089689 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34408 | 0.34408 | 0.34408 | 0.0 | 0.32 Other | | 0.02115 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703512 ave 703512 max 703512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703512 Ave neighs/atom = 175.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026358054909, Press = 4.13692197476296 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17547.989 -17547.989 -17679.114 -17679.114 253.66961 253.66961 42893.63 42893.63 -1216.4561 -1216.4561 16000 -17549.419 -17549.419 -17678.322 -17678.322 249.37105 249.37105 42867.289 42867.289 -77.544123 -77.544123 Loop time of 109.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.490 hours/ns, 9.110 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.13 | 109.13 | 109.13 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48187 | 0.48187 | 0.48187 | 0.0 | 0.44 Other | | 0.04113 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703372 ave 703372 max 703372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703372 Ave neighs/atom = 175.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.959244596824, Press = -0.479669868266002 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17549.419 -17549.419 -17678.322 -17678.322 249.37105 249.37105 42867.289 42867.289 -77.544123 -77.544123 17000 -17550.949 -17550.949 -17681.468 -17681.468 252.49659 252.49659 42837.82 42837.82 803.60372 803.60372 Loop time of 109.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.439 hours/ns, 9.126 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 | 109.12 | 109.12 | 109.12 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063555 | 0.063555 | 0.063555 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33722 | 0.33722 | 0.33722 | 0.0 | 0.31 Other | | 0.06142 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703458 ave 703458 max 703458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703458 Ave neighs/atom = 175.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954616754957, Press = 0.981498237486195 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17550.949 -17550.949 -17681.468 -17681.468 252.49659 252.49659 42837.82 42837.82 803.60372 803.60372 18000 -17542.947 -17542.947 -17675.666 -17675.666 256.75256 256.75256 42860.743 42860.743 525.62513 525.62513 Loop time of 108.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.260 hours/ns, 9.180 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 | 108.26 | 108.26 | 108.26 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079887 | 0.079887 | 0.079887 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51281 | 0.51281 | 0.51281 | 0.0 | 0.47 Other | | 0.08139 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703608 ave 703608 max 703608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703608 Ave neighs/atom = 175.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.039084491775, Press = 4.26774052925093 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17542.947 -17542.947 -17675.666 -17675.666 256.75256 256.75256 42860.743 42860.743 525.62513 525.62513 19000 -17549.76 -17549.76 -17679.611 -17679.611 251.2049 251.2049 42937.826 42937.826 -3008.1106 -3008.1106 Loop time of 108.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.007 hours/ns, 9.257 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 | 107.37 | 107.37 | 107.37 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50053 | 0.50053 | 0.50053 | 0.0 | 0.46 Other | | 0.04106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703400 ave 703400 max 703400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703400 Ave neighs/atom = 175.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.123591791996, Press = 0.605725155924122 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17549.76 -17549.76 -17679.611 -17679.611 251.2049 251.2049 42937.826 42937.826 -3008.1106 -3008.1106 20000 -17551.695 -17551.695 -17682.289 -17682.289 252.64304 252.64304 42845.459 42845.459 336.72423 336.72423 Loop time of 110.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.633 hours/ns, 9.068 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.71 | 109.71 | 109.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35197 | 0.35197 | 0.35197 | 0.0 | 0.32 Other | | 0.08141 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703344 ave 703344 max 703344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703344 Ave neighs/atom = 175.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.197493216044, Press = -1.704622014059 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17551.695 -17551.695 -17682.289 -17682.289 252.64304 252.64304 42845.459 42845.459 336.72423 336.72423 21000 -17547.87 -17547.87 -17678.536 -17678.536 252.78205 252.78205 42837.875 42837.875 1144.3741 1144.3741 Loop time of 109.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.503 hours/ns, 9.107 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.39 | 109.39 | 109.39 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22037 | 0.22037 | 0.22037 | 0.0 | 0.20 Other | | 0.06126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703556 ave 703556 max 703556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703556 Ave neighs/atom = 175.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.112644557865, Press = 2.55925246569805 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17547.87 -17547.87 -17678.536 -17678.536 252.78205 252.78205 42837.875 42837.875 1144.3741 1144.3741 22000 -17550.027 -17550.027 -17681.387 -17681.387 254.1252 254.1252 42881.084 42881.084 -902.39245 -902.39245 Loop time of 110.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.728 hours/ns, 9.040 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.09 | 110.09 | 110.09 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37478 | 0.37478 | 0.37478 | 0.0 | 0.34 Other | | 0.04145 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703668 ave 703668 max 703668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703668 Ave neighs/atom = 175.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.097533999761, Press = 2.75064578645391 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17550.027 -17550.027 -17681.387 -17681.387 254.1252 254.1252 42881.084 42881.084 -902.39245 -902.39245 23000 -17548.319 -17548.319 -17679.006 -17679.006 252.82246 252.82246 42877.048 42877.048 -526.94299 -526.94299 Loop time of 109.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.374 hours/ns, 9.145 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.68 | 108.68 | 108.68 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093965 | 0.093965 | 0.093965 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55291 | 0.55291 | 0.55291 | 0.0 | 0.51 Other | | 0.0216 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703478 ave 703478 max 703478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703478 Ave neighs/atom = 175.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.19734411333, Press = -1.04864696882772 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17548.319 -17548.319 -17679.006 -17679.006 252.82246 252.82246 42877.048 42877.048 -526.94299 -526.94299 24000 -17549.423 -17549.423 -17679.584 -17679.584 251.80631 251.80631 42804.572 42804.572 2290.6948 2290.6948 Loop time of 106.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.535 hours/ns, 9.405 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.77 | 105.77 | 105.77 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35106 | 0.35106 | 0.35106 | 0.0 | 0.33 Other | | 0.06133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703428 ave 703428 max 703428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703428 Ave neighs/atom = 175.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177213776355, Press = 1.87368247573419 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17549.423 -17549.423 -17679.584 -17679.584 251.80631 251.80631 42804.572 42804.572 2290.6948 2290.6948 25000 -17548.946 -17548.946 -17680.804 -17680.804 255.08884 255.08884 42895.492 42895.492 -1444.3631 -1444.3631 Loop time of 108.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.199 hours/ns, 9.198 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 | 107.99 | 107.99 | 107.99 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52856 | 0.52856 | 0.52856 | 0.0 | 0.49 Other | | 0.02136 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703650 ave 703650 max 703650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703650 Ave neighs/atom = 175.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212741362999, Press = 5.26771396627327 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17548.946 -17548.946 -17680.804 -17680.804 255.08884 255.08884 42895.492 42895.492 -1444.3631 -1444.3631 26000 -17549.811 -17549.811 -17680.864 -17680.864 253.52946 253.52946 42892.795 42892.795 -1368.6974 -1368.6974 Loop time of 110.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.750 hours/ns, 9.033 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.01 | 110.01 | 110.01 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17442 | 0.17442 | 0.17442 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.49147 | 0.49147 | 0.49147 | 0.0 | 0.44 Other | | 0.02134 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703416 ave 703416 max 703416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703416 Ave neighs/atom = 175.854 Neighbor list builds = 0 Dangerous builds = 0 42862.2937955762 LAMMPS calculation completed 65 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17511.127 -17511.127 -17660.948 -17660.948 289.83842 289.83842 42894.014 42894.014 1410.9118 1410.9118 27000 -17506.204 -17506.204 -17657.251 -17657.251 292.21239 292.21239 42948.681 42948.681 -331.95978 -331.95978 Loop time of 116.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.313 hours/ns, 8.596 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 | 115.68 | 115.68 | 115.68 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13302 | 0.13302 | 0.13302 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47611 | 0.47611 | 0.47611 | 0.0 | 0.41 Other | | 0.04104 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702990 ave 702990 max 702990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702990 Ave neighs/atom = 175.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816777796619, Press = -3.55756493201578 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17506.204 -17506.204 -17657.251 -17657.251 292.21239 292.21239 42948.681 42948.681 -331.95978 -331.95978 28000 -17505.598 -17505.598 -17657.898 -17657.898 294.63635 294.63635 43000.382 43000.382 -2520.8278 -2520.8278 Loop time of 121.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.783 hours/ns, 8.222 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.81 | 120.81 | 120.81 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24294 | 0.24294 | 0.24294 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.52999 | 0.52999 | 0.52999 | 0.0 | 0.44 Other | | 0.04115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702848 ave 702848 max 702848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702848 Ave neighs/atom = 175.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824196948566, Press = -0.142345234653889 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17505.598 -17505.598 -17657.898 -17657.898 294.63635 294.63635 43000.382 43000.382 -2520.8278 -2520.8278 29000 -17508.789 -17508.789 -17660.22 -17660.22 292.95448 292.95448 42959.442 42959.442 -1193.9901 -1193.9901 Loop time of 116.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.416 hours/ns, 8.569 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.07 | 116.07 | 116.07 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19257 | 0.19257 | 0.19257 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40015 | 0.40015 | 0.40015 | 0.0 | 0.34 Other | | 0.03723 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702596 ave 702596 max 702596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702596 Ave neighs/atom = 175.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880607242959, Press = 1.56022841921454 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17508.789 -17508.789 -17660.22 -17660.22 292.95448 292.95448 42959.442 42959.442 -1193.9901 -1193.9901 30000 -17509.258 -17509.258 -17659.592 -17659.592 290.83211 290.83211 42945.802 42945.802 -486.10421 -486.10421 Loop time of 129.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.877 hours/ns, 7.743 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.47 | 128.47 | 128.47 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17225 | 0.17225 | 0.17225 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.45127 | 0.45127 | 0.45127 | 0.0 | 0.35 Other | | 0.06098 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702482 ave 702482 max 702482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702482 Ave neighs/atom = 175.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967935590203, Press = 2.48451198818111 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17509.258 -17509.258 -17659.592 -17659.592 290.83211 290.83211 42945.802 42945.802 -486.10421 -486.10421 31000 -17504.552 -17504.552 -17656.048 -17656.048 293.0785 293.0785 42913.51 42913.51 1213.9868 1213.9868 Loop time of 133.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.025 hours/ns, 7.502 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 | 132.48 | 132.48 | 132.48 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.66168 | 0.66168 | 0.66168 | 0.0 | 0.50 Other | | 0.0414 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702708 ave 702708 max 702708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702708 Ave neighs/atom = 175.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005316505391, Press = 2.58990282189741 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17504.552 -17504.552 -17656.048 -17656.048 293.0785 293.0785 42913.51 42913.51 1213.9868 1213.9868 32000 -17507.751 -17507.751 -17656.892 -17656.892 288.52206 288.52206 42870.824 42870.824 2764.4801 2764.4801 Loop time of 133.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.989 hours/ns, 7.510 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 | 132.31 | 132.31 | 132.31 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21506 | 0.21506 | 0.21506 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5517 | 0.5517 | 0.5517 | 0.0 | 0.41 Other | | 0.08112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702796 ave 702796 max 702796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702796 Ave neighs/atom = 175.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995201062468, Press = 1.45348767254943 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17507.751 -17507.751 -17656.892 -17656.892 288.52206 288.52206 42870.824 42870.824 2764.4801 2764.4801 33000 -17506.742 -17506.742 -17659.891 -17659.891 296.27817 296.27817 42884.642 42884.642 2000.1772 2000.1772 Loop time of 131.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.615 hours/ns, 7.586 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.22 | 131.22 | 131.22 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41947 | 0.41947 | 0.41947 | 0.0 | 0.32 Other | | 0.0408 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703072 ave 703072 max 703072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703072 Ave neighs/atom = 175.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.010256764331, Press = -1.49413259728529 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17506.742 -17506.742 -17659.891 -17659.891 296.27817 296.27817 42884.642 42884.642 2000.1772 2000.1772 34000 -17502.298 -17502.298 -17656.204 -17656.204 297.74173 297.74173 42960.734 42960.734 -651.24408 -651.24408 Loop time of 128.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.815 hours/ns, 7.756 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.24 | 128.24 | 128.24 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21223 | 0.21223 | 0.21223 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44026 | 0.44026 | 0.44026 | 0.0 | 0.34 Other | | 0.041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702948 ave 702948 max 702948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702948 Ave neighs/atom = 175.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001813498478, Press = -0.679359380251603 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17502.298 -17502.298 -17656.204 -17656.204 297.74173 297.74173 42960.734 42960.734 -651.24408 -651.24408 35000 -17508.249 -17508.249 -17658.506 -17658.506 290.68317 290.68317 42960.78 42960.78 -981.87017 -981.87017 Loop time of 128.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.581 hours/ns, 7.807 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.28 | 127.28 | 127.28 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17241 | 0.17241 | 0.17241 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.54009 | 0.54009 | 0.54009 | 0.0 | 0.42 Other | | 0.1012 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702622 ave 702622 max 702622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702622 Ave neighs/atom = 175.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044244876609, Press = 0.564205666206907 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17508.249 -17508.249 -17658.506 -17658.506 290.68317 290.68317 42960.78 42960.78 -981.87017 -981.87017 36000 -17504.516 -17504.516 -17658.117 -17658.117 297.15111 297.15111 42963.397 42963.397 -999.29205 -999.29205 Loop time of 123.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.406 hours/ns, 8.073 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.23 | 123.23 | 123.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17213 | 0.17213 | 0.17213 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35974 | 0.35974 | 0.35974 | 0.0 | 0.29 Other | | 0.1011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702624 ave 702624 max 702624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702624 Ave neighs/atom = 175.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.07553212492, Press = 1.75504107081785 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17504.516 -17504.516 -17658.117 -17658.117 297.15111 297.15111 42963.397 42963.397 -999.29205 -999.29205 37000 -17509.406 -17509.406 -17660.329 -17660.329 291.97016 291.97016 42920.766 42920.766 445.41362 445.41362 Loop time of 121.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.763 hours/ns, 8.227 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.83 | 120.83 | 120.83 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17154 | 0.17154 | 0.17154 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50904 | 0.50904 | 0.50904 | 0.0 | 0.42 Other | | 0.04112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702794 ave 702794 max 702794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702794 Ave neighs/atom = 175.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.070906524558, Press = 2.60139667955487 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17509.406 -17509.406 -17660.329 -17660.329 291.97016 291.97016 42920.766 42920.766 445.41362 445.41362 38000 -17500.277 -17500.277 -17657.506 -17657.506 304.17023 304.17023 42867.969 42867.969 3035.6571 3035.6571 Loop time of 120.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.473 hours/ns, 8.299 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 | 119.83 | 119.83 | 119.83 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47989 | 0.47989 | 0.47989 | 0.0 | 0.40 Other | | 0.06095 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702870 ave 702870 max 702870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702870 Ave neighs/atom = 175.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.106824075777, Press = 2.52807075392095 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17500.277 -17500.277 -17657.506 -17657.506 304.17023 304.17023 42867.969 42867.969 3035.6571 3035.6571 39000 -17506.911 -17506.911 -17657.89 -17657.89 292.07996 292.07996 42897.116 42897.116 1624.1854 1624.1854 Loop time of 120.263 on 1 procs1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.560 hours/ns, 8.531 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.44 | 116.44 | 116.44 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56238 | 0.56238 | 0.56238 | 0.0 | 0.48 Other | | 0.1014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702020 ave 702020 max 702020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702020 Ave neighs/atom = 175.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993547228349, Press = 1.22080605023639 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17482.431 -17482.431 -17646.02 -17646.02 316.47545 316.47545 42937.522 42937.522 1748.781 1748.781 40000 -17488.938 -17488.938 -17649.456 -17649.456 310.53329 310.53329 42972.537 42972.537 -85.90845 -85.90845 Loop time of 116.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.337 hours/ns, 8.590 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.83 | 115.83 | 115.83 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42066 | 0.42066 | 0.42066 | 0.0 | 0.36 Other | | 0.06119 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702622 ave 702622 max 702622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702622 Ave neighs/atom = 175.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962516349674, Press = -1.65418564209039 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17488.938 -17488.938 -17649.456 -17649.456 310.53329 310.53329 42972.537 42972.537 -85.90845 -85.90845 41000 -17479.192 -17479.192 -17647.038 -17647.038 324.70924 324.70924 43027.348 43027.348 -1809.0701 -1809.0701 Loop time of 115.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.080 hours/ns, 8.659 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 | 114.88 | 114.88 | 114.88 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41012 | 0.41012 | 0.41012 | 0.0 | 0.36 Other | | 0.08135 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702458 ave 702458 max 702458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702458 Ave neighs/atom = 175.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.006702401918, Press = 0.852769690579954 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17479.192 -17479.192 -17647.038 -17647.038 324.70924 324.70924 43027.348 43027.348 -1809.0701 -1809.0701 42000 -17484.991 -17484.991 -17648.42 -17648.42 316.1638 316.1638 42956.733 42956.733 729.64496 729.64496 Loop time of 110.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.731 hours/ns, 9.039 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 | 110.08 | 110.08 | 110.08 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34158 | 0.34158 | 0.34158 | 0.0 | 0.31 Other | | 0.08151 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702158 ave 702158 max 702158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702158 Ave neighs/atom = 175.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.031717204623, Press = 0.559726879662851 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17484.991 -17484.991 -17648.42 -17648.42 316.1638 316.1638 42956.733 42956.733 729.64496 729.64496 43000 -17488.339 -17488.339 -17650.65 -17650.65 314.00136 314.00136 42984.661 42984.661 -640.44355 -640.44355 Loop time of 106.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.699 hours/ns, 9.353 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.31 | 106.31 | 106.31 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38118 | 0.38118 | 0.38118 | 0.0 | 0.36 Other | | 0.02151 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702536 ave 702536 max 702536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702536 Ave neighs/atom = 175.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.036240452415, Press = -0.519942445309679 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17488.339 -17488.339 -17650.65 -17650.65 314.00136 314.00136 42984.661 42984.661 -640.44355 -640.44355 44000 -17485.552 -17485.552 -17644.728 -17644.728 307.93586 307.93586 42981.126 42981.126 92.146384 92.146384 Loop time of 103.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.837 ns/day, 28.683 hours/ns, 9.684 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 | 102.6 | 102.6 | 102.6 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.15 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.45173 | 0.45173 | 0.45173 | 0.0 | 0.44 Other | | 0.05335 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702470 ave 702470 max 702470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702470 Ave neighs/atom = 175.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018002920571, Press = 0.807799597893936 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17485.552 -17485.552 -17644.728 -17644.728 307.93586 307.93586 42981.126 42981.126 92.146384 92.146384 45000 -17483.705 -17483.705 -17649.079 -17649.079 319.92688 319.92688 42945.007 42945.007 1173.7179 1173.7179 Loop time of 108.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.277 hours/ns, 9.175 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.43 | 108.43 | 108.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40889 | 0.40889 | 0.40889 | 0.0 | 0.38 Other | | 0.02176 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702346 ave 702346 max 702346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702346 Ave neighs/atom = 175.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012997259475, Press = -0.353778474161794 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17483.705 -17483.705 -17649.079 -17649.079 319.92688 319.92688 42945.007 42945.007 1173.7179 1173.7179 46000 -17485.215 -17485.215 -17649.7 -17649.7 318.20913 318.20913 43040.428 43040.428 -2775.3965 -2775.3965 Loop time of 108.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.275 hours/ns, 9.175 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.31 | 108.31 | 108.31 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43977 | 0.43977 | 0.43977 | 0.0 | 0.40 Other | | 0.1232 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702620 ave 702620 max 702620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702620 Ave neighs/atom = 175.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.015907579808, Press = -1.5719706433961 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17485.215 -17485.215 -17649.7 -17649.7 318.20913 318.20913 43040.428 43040.428 -2775.3965 -2775.3965 47000 -17485.011 -17485.011 -17647.28 -17647.28 313.92158 313.92158 42989.415 42989.415 -465.94666 -465.94666 Loop time of 109.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.387 hours/ns, 9.141 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 | 108.75 | 108.75 | 108.75 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079941 | 0.079941 | 0.079941 | 0.0 | 0.07 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.45906 | 0.45906 | 0.45906 | 0.0 | 0.42 Other | | 0.1097 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702102 ave 702102 max 702102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702102 Ave neighs/atom = 175.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.074469502134, Press = 1.43424972689465 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17485.011 -17485.011 -17647.28 -17647.28 313.92158 313.92158 42989.415 42989.415 -465.94666 -465.94666 48000 -17482.223 -17482.223 -17646.099 -17646.099 317.02882 317.02882 42953.782 42953.782 1144.6059 1144.6059 Loop time of 103.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.864 hours/ns, 9.624 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.36 | 103.36 | 103.36 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37546 | 0.37546 | 0.37546 | 0.0 | 0.36 Other | | 0.06321 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702260 ave 702260 max 702260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702260 Ave neighs/atom = 175.565 Neighbor list builds = 0 Dangerous builds = 0 42977.3712033078 LAMMPS calculation completed