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 = 2.86601 2.86601 2.86601 Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00028801 secs Initial system volume: 23541.3760861316 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8131.8919 -8131.8919 -8202.4715 -8202.4715 273.15 273.15 23541.376 23541.376 3202.3191 3202.3191 1000 -8061.5707 -8061.5707 -8133.8856 -8133.8856 279.86614 279.86614 23595.552 23595.552 -104.12175 -104.12175 Loop time of 32.4203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.006 hours/ns, 30.845 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.862 | 31.862 | 31.862 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065743 | 0.065743 | 0.065743 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47854 | 0.47854 | 0.47854 | 0.0 | 1.48 Other | | 0.01413 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8061.5707 -8061.5707 -8133.8856 -8133.8856 279.86614 279.86614 23595.552 23595.552 -104.12175 -104.12175 2000 -8058.8999 -8058.8999 -8133.4975 -8133.4975 288.70049 288.70049 23599.899 23599.899 33.768157 33.768157 Loop time of 39.2845 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.912 hours/ns, 25.455 timesteps/s 23.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.755 | 38.755 | 38.755 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14602 | 0.14602 | 0.14602 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27914 | 0.27914 | 0.27914 | 0.0 | 0.71 Other | | 0.1043 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8058.8999 -8058.8999 -8133.4975 -8133.4975 288.70049 288.70049 23599.899 23599.899 33.768157 33.768157 3000 -8063.057 -8063.057 -8125.6477 -8125.6477 242.2327 242.2327 23626.567 23626.567 -2932.0104 -2932.0104 Loop time of 37.9108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.378 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.446 | 37.446 | 37.446 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13468 | 0.13468 | 0.13468 | 0.0 | 0.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31625 | 0.31625 | 0.31625 | 0.0 | 0.83 Other | | 0.01401 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136783 ave 136783 max 136783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136783 Ave neighs/atom = 68.3915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8063.057 -8063.057 -8125.6477 -8125.6477 242.2327 242.2327 23626.567 23626.567 -2932.0104 -2932.0104 4000 -8059.0998 -8059.0998 -8128.008 -8128.008 266.68185 266.68185 23631.934 23631.934 -3040.0765 -3040.0765 Loop time of 37.7719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.287 ns/day, 10.492 hours/ns, 26.475 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.946 | 36.946 | 36.946 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13494 | 0.13494 | 0.13494 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.50655 | 0.50655 | 0.50655 | 0.0 | 1.34 Other | | 0.1841 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 68.5465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8059.0998 -8059.0998 -8128.008 -8128.008 266.68185 266.68185 23631.934 23631.934 -3040.0765 -3040.0765 5000 -8062.2631 -8062.2631 -8132.6942 -8132.6942 272.57575 272.57575 23609.637 23609.637 -982.6055 -982.6055 Loop time of 36.8287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.346 ns/day, 10.230 hours/ns, 27.153 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.352 | 36.352 | 36.352 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095333 | 0.095333 | 0.095333 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.36711 | 0.36711 | 0.36711 | 0.0 | 1.00 Other | | 0.01373 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 68.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 265.945922941546, Press = 136.485635544565 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8062.2631 -8062.2631 -8132.6942 -8132.6942 272.57575 272.57575 23609.637 23609.637 -982.6055 -982.6055 6000 -8061.0002 -8061.0002 -8128.8976 -8128.8976 262.76981 262.76981 23600.736 23600.736 -62.289215 -62.289215 Loop time of 36.5 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.139 hours/ns, 27.397 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.862 | 35.862 | 35.862 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44604 | 0.44604 | 0.44604 | 0.0 | 1.22 Other | | 0.0739 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136922 ave 136922 max 136922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136922 Ave neighs/atom = 68.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.730267038548, Press = -1.5589030773601 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8061.0002 -8061.0002 -8128.8976 -8128.8976 262.76981 262.76981 23600.736 23600.736 -62.289215 -62.289215 7000 -8060.9479 -8060.9479 -8132.9875 -8132.9875 278.8005 278.8005 23596.191 23596.191 458.01794 458.01794 Loop time of 34.4312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.564 hours/ns, 29.043 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.022 | 34.022 | 34.022 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065165 | 0.065165 | 0.065165 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27049 | 0.27049 | 0.27049 | 0.0 | 0.79 Other | | 0.07391 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.488383969346, Press = 1.11648199503353 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8060.9479 -8060.9479 -8132.9875 -8132.9875 278.8005 278.8005 23596.191 23596.191 458.01794 458.01794 8000 -8061.9096 -8061.9096 -8133.0565 -8133.0565 275.34581 275.34581 23591.499 23591.499 564.64659 564.64659 Loop time of 35.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.430 ns/day, 9.876 hours/ns, 28.127 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.071 | 35.071 | 35.071 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3222 | 0.3222 | 0.3222 | 0.0 | 0.91 Other | | 0.04395 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136738 ave 136738 max 136738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136738 Ave neighs/atom = 68.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.970308598894, Press = 3.5983898718391 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8061.9096 -8061.9096 -8133.0565 -8133.0565 275.34581 275.34581 23591.499 23591.499 564.64659 564.64659 9000 -8059.8728 -8059.8728 -8132.8831 -8132.8831 282.55756 282.55756 23602.543 23602.543 -125.18784 -125.18784 Loop time of 37.974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.548 hours/ns, 26.334 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.575 | 37.575 | 37.575 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03478 | 0.03478 | 0.03478 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28097 | 0.28097 | 0.28097 | 0.0 | 0.74 Other | | 0.08366 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 68.4485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.590546518276, Press = -1.59354381071131 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8059.8728 -8059.8728 -8132.8831 -8132.8831 282.55756 282.55756 23602.543 23602.543 -125.18784 -125.18784 10000 -8066.3935 -8066.3935 -8132.4697 -8132.4697 255.72182 255.72182 23585.283 23585.283 1074.6537 1074.6537 Loop time of 37.892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.391 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.375 | 37.375 | 37.375 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22638 | 0.22638 | 0.22638 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.242 | 0.242 | 0.242 | 0.0 | 0.64 Other | | 0.04874 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136819 ave 136819 max 136819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136819 Ave neighs/atom = 68.4095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.727483652531, Press = 3.02835373134854 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8066.3935 -8066.3935 -8132.4697 -8132.4697 255.72182 255.72182 23585.283 23585.283 1074.6537 1074.6537 11000 -8059.8212 -8059.8212 -8132.2789 -8132.2789 280.41878 280.41878 23593.883 23593.883 548.37208 548.37208 Loop time of 36.7842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.218 hours/ns, 27.186 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.155 | 36.155 | 36.155 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22512 | 0.22512 | 0.22512 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39061 | 0.39061 | 0.39061 | 0.0 | 1.06 Other | | 0.01375 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136958 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.602020987359, Press = 6.9969997325311 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8059.8212 -8059.8212 -8132.2789 -8132.2789 280.41878 280.41878 23593.883 23593.883 548.37208 548.37208 12000 -8060.7093 -8060.7093 -8130.0201 -8130.0201 268.23987 268.23987 23596.505 23596.505 150.97538 150.97538 Loop time of 36.1162 on 1 procs for 1000 steps with 2000 atoms Performance: 2.392 ns/day, 10.032 hours/ns, 27.688 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.613 | 35.613 | 35.613 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33277 | 0.33277 | 0.33277 | 0.0 | 0.92 Other | | 0.0143 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136926 ave 136926 max 136926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136926 Ave neighs/atom = 68.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.61964814459, Press = 9.29157687793604 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8060.7093 -8060.7093 -8130.0201 -8130.0201 268.23987 268.23987 23596.505 23596.505 150.97538 150.97538 13000 -8060.963 -8060.963 -8132.0698 -8132.0698 275.19056 275.19056 23624.134 23624.134 -2175.9566 -2175.9566 Loop time of 34.585 on 1 procs for 1000 steps with 2000 atoms Performance: 2.498 ns/day, 9.607 hours/ns, 28.914 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.195 | 34.195 | 34.195 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064835 | 0.064835 | 0.064835 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2517 | 0.2517 | 0.2517 | 0.0 | 0.73 Other | | 0.07369 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 68.5055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767954157734, Press = 6.02282808703578 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8060.963 -8060.963 -8132.0698 -8132.0698 275.19056 275.19056 23624.134 23624.134 -2175.9566 -2175.9566 14000 -8058.3143 -8058.3143 -8129.2451 -8129.2451 274.5095 274.5095 23632.238 23632.238 -2924.8338 -2924.8338 Loop time of 36.1613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.045 hours/ns, 27.654 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.211 | 35.211 | 35.211 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31534 | 0.31534 | 0.31534 | 0.0 | 0.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50147 | 0.50147 | 0.50147 | 0.0 | 1.39 Other | | 0.1337 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 68.4385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815899273627, Press = 0.337352529240159 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8058.3143 -8058.3143 -8129.2451 -8129.2451 274.5095 274.5095 23632.238 23632.238 -2924.8338 -2924.8338 15000 -8061.8312 -8061.8312 -8130.5944 -8130.5944 266.12059 266.12059 23616.426 23616.426 -1451.5202 -1451.5202 Loop time of 37.4841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.412 hours/ns, 26.678 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.922 | 36.922 | 36.922 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 0.91 Other | | 0.09415 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136788 ave 136788 max 136788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136788 Ave neighs/atom = 68.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049860919499, Press = -3.52742871537821 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8061.8312 -8061.8312 -8130.5944 -8130.5944 266.12059 266.12059 23616.426 23616.426 -1451.5202 -1451.5202 16000 -8060.2984 -8060.2984 -8130.1768 -8130.1768 270.43666 270.43666 23598.259 23598.259 228.86123 228.86123 Loop time of 35.017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.467 ns/day, 9.727 hours/ns, 28.558 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.539 | 34.539 | 34.539 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17413 | 0.17413 | 0.17413 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29061 | 0.29061 | 0.29061 | 0.0 | 0.83 Other | | 0.0132 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 68.4545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263707925114, Press = -1.70359102695217 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8060.2984 -8060.2984 -8130.1768 -8130.1768 270.43666 270.43666 23598.259 23598.259 228.86123 228.86123 17000 -8061.8026 -8061.8026 -8129.8038 -8129.8038 263.17153 263.17153 23588.633 23588.633 816.07057 816.07057 Loop time of 33.5609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.322 hours/ns, 29.797 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.948 | 32.948 | 32.948 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20699 | 0.20699 | 0.20699 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 1.08 Other | | 0.04457 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136842 ave 136842 max 136842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136842 Ave neighs/atom = 68.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387239202145, Press = -0.0954565614985151 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8061.8026 -8061.8026 -8129.8038 -8129.8038 263.17153 263.17153 23588.633 23588.633 816.07057 816.07057 18000 -8062.6089 -8062.6089 -8131.5898 -8131.5898 266.96327 266.96327 23593.405 23593.405 478.12232 478.12232 Loop time of 30.784 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.551 hours/ns, 32.484 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.421 | 30.421 | 30.421 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057843 | 0.057843 | 0.057843 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29176 | 0.29176 | 0.29176 | 0.0 | 0.95 Other | | 0.01374 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137031 ave 137031 max 137031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137031 Ave neighs/atom = 68.5155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490452655787, Press = 1.24224506961763 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8062.6089 -8062.6089 -8131.5898 -8131.5898 266.96327 266.96327 23593.405 23593.405 478.12232 478.12232 19000 -8059.5627 -8059.5627 -8132.6821 -8132.6821 282.9797 282.9797 23590.112 23590.112 966.73169 966.73169 Loop time of 29.082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.078 hours/ns, 34.386 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.514 | 28.514 | 28.514 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3003 | 0.3003 | 0.3003 | 0.0 | 1.03 Other | | 0.1034 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136905 ave 136905 max 136905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136905 Ave neighs/atom = 68.4525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42912247678, Press = 2.62410282408151 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8059.5627 -8059.5627 -8132.6821 -8132.6821 282.9797 282.9797 23590.112 23590.112 966.73169 966.73169 20000 -8060.5974 -8060.5974 -8130.5135 -8130.5135 270.58228 270.58228 23602.891 23602.891 -237.07207 -237.07207 Loop time of 29.155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.963 ns/day, 8.099 hours/ns, 34.299 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.864 | 28.864 | 28.864 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094952 | 0.094952 | 0.094952 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16215 | 0.16215 | 0.16215 | 0.0 | 0.56 Other | | 0.03365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 68.4735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316480223702, Press = 5.18174233545164 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8060.5974 -8060.5974 -8130.5135 -8130.5135 270.58228 270.58228 23602.891 23602.891 -237.07207 -237.07207 21000 -8061.4888 -8061.4888 -8132.337 -8132.337 274.18986 274.18986 23624.979 23624.979 -2250.8243 -2250.8243 Loop time of 31.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.770 ns/day, 8.666 hours/ns, 32.055 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.595 | 30.595 | 30.595 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.50 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.40894 | 0.40894 | 0.40894 | 0.0 | 1.31 Other | | 0.03601 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136910 ave 136910 max 136910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136910 Ave neighs/atom = 68.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.309102649745, Press = 2.69478853769845 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8061.4888 -8061.4888 -8132.337 -8132.337 274.18986 274.18986 23624.979 23624.979 -2250.8243 -2250.8243 22000 -8059.5615 -8059.5615 -8128.4116 -8128.4116 266.45695 266.45695 23624.984 23624.984 -2464.1546 -2464.1546 Loop time of 29.012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.978 ns/day, 8.059 hours/ns, 34.469 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.622 | 28.622 | 28.622 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1459 | 0.1459 | 0.1459 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23054 | 0.23054 | 0.23054 | 0.0 | 0.79 Other | | 0.01392 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136817 ave 136817 max 136817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136817 Ave neighs/atom = 68.4085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294453841178, Press = -0.487757941275777 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8059.5615 -8059.5615 -8128.4116 -8128.4116 266.45695 266.45695 23624.984 23624.984 -2464.1546 -2464.1546 23000 -8060.2259 -8060.2259 -8130.1487 -8130.1487 270.60869 270.60869 23613.724 23613.724 -1286.0683 -1286.0683 Loop time of 28.712 on 1 procs for 1000 steps with 2000 atoms Performance: 3.009 ns/day, 7.976 hours/ns, 34.829 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.241 | 28.241 | 28.241 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.178 | 0.178 | 0.178 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27932 | 0.27932 | 0.27932 | 0.0 | 0.97 Other | | 0.01375 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136949 ave 136949 max 136949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136949 Ave neighs/atom = 68.4745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265736705184, Press = -0.697037263119812 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8060.2259 -8060.2259 -8130.1487 -8130.1487 270.60869 270.60869 23613.724 23613.724 -1286.0683 -1286.0683 24000 -8060.9207 -8060.9207 -8133.9709 -8133.9709 282.71189 282.71189 23598.983 23598.983 -16.788486 -16.788486 Loop time of 28.7398 on 1 procs for 1000 steps with 2000 atoms Performance: 3.006 ns/day, 7.983 hours/ns, 34.795 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.226 | 28.226 | 28.226 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23454 | 0.23454 | 0.23454 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22574 | 0.22574 | 0.22574 | 0.0 | 0.79 Other | | 0.05388 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136876 ave 136876 max 136876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136876 Ave neighs/atom = 68.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408902766433, Press = -0.172987783976726 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8060.9207 -8060.9207 -8133.9709 -8133.9709 282.71189 282.71189 23598.983 23598.983 -16.788486 -16.788486 25000 -8059.1305 -8059.1305 -8128.0593 -8128.0593 266.76171 266.76171 23603.895 23603.895 -348.03881 -348.03881 Loop time of 28.7233 on 1 procs for 1000 steps with 2000 atoms Performance: 3.008 ns/day, 7.979 hours/ns, 34.815 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.313 | 28.313 | 28.313 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083869 | 0.083869 | 0.083869 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27928 | 0.27928 | 0.27928 | 0.0 | 0.97 Other | | 0.04739 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 68.4145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467722146289, Press = 0.199204048048862 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8059.1305 -8059.1305 -8128.0593 -8128.0593 266.76171 266.76171 23603.895 23603.895 -348.03881 -348.03881 26000 -8061.8427 -8061.8427 -8132.2492 -8132.2492 272.48042 272.48042 23596.718 23596.718 285.27641 285.27641 Loop time of 28.3947 on 1 procs for 1000 steps with 2000 atoms Performance: 3.043 ns/day, 7.887 hours/ns, 35.218 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.907 | 27.907 | 27.907 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26003 | 0.26003 | 0.26003 | 0.0 | 0.92 Other | | 0.08338 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136896 ave 136896 max 136896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136896 Ave neighs/atom = 68.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449262623391, Press = 0.373368661632437 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8061.8427 -8061.8427 -8132.2492 -8132.2492 272.48042 272.48042 23596.718 23596.718 285.27641 285.27641 27000 -8061.2563 -8061.2563 -8127.5889 -8127.5889 256.71422 256.71422 23604.769 23604.769 -646.54138 -646.54138 Loop time of 26.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.477 hours/ns, 37.149 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.361 | 26.361 | 26.361 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3501 | 0.3501 | 0.3501 | 0.0 | 1.30 Other | | 0.09361 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136839 ave 136839 max 136839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136839 Ave neighs/atom = 68.4195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429200114009, Press = 0.058266429946193 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8061.2563 -8061.2563 -8127.5889 -8127.5889 256.71422 256.71422 23604.769 23604.769 -646.54138 -646.54138 28000 -8058.5969 -8058.5969 -8128.4436 -8128.4436 270.31395 270.31395 23594.86 23594.86 589.54691 589.54691 Loop time of 27.1336 on 1 procs for 1000 steps with 2000 atoms Performance: 3.184 ns/day, 7.537 hours/ns, 36.855 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.554 | 26.554 | 26.554 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075015 | 0.075015 | 0.075015 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4704 | 0.4704 | 0.4704 | 0.0 | 1.73 Other | | 0.0337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 68.4605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436772713132, Press = -0.18186844496337 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8058.5969 -8058.5969 -8128.4436 -8128.4436 270.31395 270.31395 23594.86 23594.86 589.54691 589.54691 29000 -8062.0403 -8062.0403 -8129.177 -8129.177 259.82588 259.82588 23595.281 23595.281 323.57182 323.57182 Loop time of 27.1279 on 1 procs for 1000 steps with 2000 atoms Performance: 3.185 ns/day, 7.536 hours/ns, 36.862 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.82 | 26.82 | 26.82 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18995 | 0.18995 | 0.18995 | 0.0 | 0.70 Other | | 0.01337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443800598721, Press = 0.101461633809701 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8062.0403 -8062.0403 -8129.177 -8129.177 259.82588 259.82588 23595.281 23595.281 323.57182 323.57182 30000 -8058.378 -8058.378 -8127.5128 -8127.5128 267.5589 267.5589 23598.683 23598.683 226.13258 226.13258 Loop time of 29.7909 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.567 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.18 | 29.18 | 29.18 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19527 | 0.19527 | 0.19527 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3721 | 0.3721 | 0.3721 | 0.0 | 1.25 Other | | 0.04351 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 68.4735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444546719692, Press = 0.775432977889354 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8058.378 -8058.378 -8127.5128 -8127.5128 267.5589 267.5589 23598.683 23598.683 226.13258 226.13258 31000 -8061.0983 -8061.0983 -8126.0598 -8126.0598 251.40788 251.40788 23608.5 23608.5 -846.42646 -846.42646 Loop time of 29.2784 on 1 procs for 1000 steps with 2000 atoms Performance: 2.951 ns/day, 8.133 hours/ns, 34.155 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.85 | 28.85 | 28.85 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20471 | 0.20471 | 0.20471 | 0.0 | 0.70 Other | | 0.08569 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 68.5105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.524947128782, Press = 0.682387863296454 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8061.0983 -8061.0983 -8126.0598 -8126.0598 251.40788 251.40788 23608.5 23608.5 -846.42646 -846.42646 32000 -8058.8178 -8058.8178 -8129.4629 -8129.4629 273.40396 273.40396 23627.472 23627.472 -2498.2865 -2498.2865 Loop time of 29.3407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.945 ns/day, 8.150 hours/ns, 34.082 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.791 | 28.791 | 28.791 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1441 | 0.1441 | 0.1441 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37186 | 0.37186 | 0.37186 | 0.0 | 1.27 Other | | 0.03333 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.5165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.514064191519, Press = 0.0851789003824615 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8058.8178 -8058.8178 -8129.4629 -8129.4629 273.40396 273.40396 23627.472 23627.472 -2498.2865 -2498.2865 33000 -8061.3087 -8061.3087 -8131.1538 -8131.1538 270.30785 270.30785 23629.72 23629.72 -2736.3386 -2736.3386 Loop time of 28.2074 on 1 procs for 1000 steps with 2000 atoms Performance: 3.063 ns/day, 7.835 hours/ns, 35.452 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.899 | 27.899 | 27.899 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074559 | 0.074559 | 0.074559 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20043 | 0.20043 | 0.20043 | 0.0 | 0.71 Other | | 0.03388 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136832 ave 136832 max 136832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136832 Ave neighs/atom = 68.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.540408214099, Press = -2.20178143809066 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8061.3087 -8061.3087 -8131.1538 -8131.1538 270.30785 270.30785 23629.72 23629.72 -2736.3386 -2736.3386 34000 -8055.2481 -8055.2481 -8128.8626 -8128.8626 284.89568 284.89568 23607.836 23607.836 -526.37009 -526.37009 Loop time of 27.3419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.160 ns/day, 7.595 hours/ns, 36.574 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.026 | 27.026 | 27.026 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073723 | 0.073723 | 0.073723 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20933 | 0.20933 | 0.20933 | 0.0 | 0.77 Other | | 0.03307 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136825 ave 136825 max 136825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136825 Ave neighs/atom = 68.4125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.582972487865, Press = -2.48747434049493 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8055.2481 -8055.2481 -8128.8626 -8128.8626 284.89568 284.89568 23607.836 23607.836 -526.37009 -526.37009 35000 -8061.3414 -8061.3414 -8131.0895 -8131.0895 269.93257 269.93257 23588.579 23588.579 926.31978 926.31978 Loop time of 32.3742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.889 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.923 | 31.923 | 31.923 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08505 | 0.08505 | 0.08505 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29192 | 0.29192 | 0.29192 | 0.0 | 0.90 Other | | 0.07385 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136901 ave 136901 max 136901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136901 Ave neighs/atom = 68.4505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.629873473605, Press = -0.885290611179791 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8061.3414 -8061.3414 -8131.0895 -8131.0895 269.93257 269.93257 23588.579 23588.579 926.31978 926.31978 36000 -8057.8913 -8057.8913 -8127.6471 -8127.6471 269.96216 269.96216 23590.914 23590.914 946.72347 946.72347 Loop time of 32.7204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.641 ns/day, 9.089 hours/ns, 30.562 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.168 | 32.168 | 32.168 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17575 | 0.17575 | 0.17575 | 0.0 | 0.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34249 | 0.34249 | 0.34249 | 0.0 | 1.05 Other | | 0.03451 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136954 ave 136954 max 136954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136954 Ave neighs/atom = 68.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.676878753082, Press = 0.229177821667403 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8057.8913 -8057.8913 -8127.6471 -8127.6471 269.96216 269.96216 23590.914 23590.914 946.72347 946.72347 37000 -8061.1622 -8061.1622 -8131.5288 -8131.5288 272.32623 272.32623 23590.495 23590.495 778.62941 778.62941 Loop time of 31.8627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.851 hours/ns, 31.385 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.356 | 31.356 | 31.356 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098672 | 0.098672 | 0.098672 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37425 | 0.37425 | 0.37425 | 0.0 | 1.17 Other | | 0.03411 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136985 ave 136985 max 136985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136985 Ave neighs/atom = 68.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.695195392044, Press = 0.438375696798102 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8061.1622 -8061.1622 -8131.5288 -8131.5288 272.32623 272.32623 23590.495 23590.495 778.62941 778.62941 38000 -8058.1152 -8058.1152 -8130.5031 -8130.5031 280.14853 280.14853 23597.438 23597.438 43.428062 43.428062 Loop time of 30.1122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.869 ns/day, 8.365 hours/ns, 33.209 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.681 | 29.681 | 29.681 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17512 | 0.17512 | 0.17512 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22197 | 0.22197 | 0.22197 | 0.0 | 0.74 Other | | 0.03378 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136974 ave 136974 max 136974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136974 Ave neighs/atom = 68.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.756320778073, Press = 1.21735741764944 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8058.1152 -8058.1152 -8130.5031 -8130.5031 280.14853 280.14853 23597.438 23597.438 43.428062 43.428062 39000 -8061.3659 -8061.3659 -8132.7191 -8132.7191 276.14417 276.14417 23619.996 23619.996 -1828.8767 -1828.8767 Loop time of 30.8149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.804 ns/day, 8.560 hours/ns, 32.452 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.166 | 30.166 | 30.166 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29438 | 0.29438 | 0.29438 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.65 Other | | 0.1535 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 68.5105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.771415481267, Press = 1.52454060770336 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8061.3659 -8061.3659 -8132.7191 -8132.7191 276.14417 276.14417 23619.996 23619.996 -1828.8767 -1828.8767 40000 -8059.4915 -8059.4915 -8129.9186 -8129.9186 272.56043 272.56043 23634.346 23634.346 -3224.983 -3224.983 Loop time of 30.204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.861 ns/day, 8.390 hours/ns, 33.108 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.505 | 29.505 | 29.505 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18493 | 0.18493 | 0.18493 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44091 | 0.44091 | 0.44091 | 0.0 | 1.46 Other | | 0.07341 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136798 ave 136798 max 136798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136798 Ave neighs/atom = 68.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.781787664389, Press = 0.139943486428634 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8059.4915 -8059.4915 -8129.9186 -8129.9186 272.56043 272.56043 23634.346 23634.346 -3224.983 -3224.983 41000 -8060.9619 -8060.9619 -8131.7439 -8131.7439 273.93363 273.93363 23624.048 23624.048 -2371.7515 -2371.7515 Loop time of 29.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.915 ns/day, 8.234 hours/ns, 33.737 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.932 | 28.932 | 28.932 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19453 | 0.19453 | 0.19453 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47141 | 0.47141 | 0.47141 | 0.0 | 1.59 Other | | 0.04347 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 68.4705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.778181588502, Press = -1.19488726721675 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8060.9619 -8060.9619 -8131.7439 -8131.7439 273.93363 273.93363 23624.048 23624.048 -2371.7515 -2371.7515 42000 -8060.0462 -8060.0462 -8131.1193 -8131.1193 275.06042 275.06042 23600.473 23600.473 -261.57927 -261.57927 Loop time of 28.5085 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.919 hours/ns, 35.077 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.89 | 27.89 | 27.89 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18425 | 0.18425 | 0.18425 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33076 | 0.33076 | 0.33076 | 0.0 | 1.16 Other | | 0.1033 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136854 ave 136854 max 136854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136854 Ave neighs/atom = 68.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.754117477576, Press = -1.26510830131344 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8060.0462 -8060.0462 -8131.1193 -8131.1193 275.06042 275.06042 23600.473 23600.473 -261.57927 -261.57927 43000 -8059.9488 -8059.9488 -8128.5226 -8128.5226 265.38777 265.38777 23595.684 23595.684 194.31238 194.31238 Loop time of 28.0159 on 1 procs for 1000 steps with 2000 atoms Performance: 3.084 ns/day, 7.782 hours/ns, 35.694 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.59 | 27.59 | 27.59 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094943 | 0.094943 | 0.094943 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27587 | 0.27587 | 0.27587 | 0.0 | 0.98 Other | | 0.05481 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.755147257093, Press = -0.578757703350191 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8059.9488 -8059.9488 -8128.5226 -8128.5226 265.38777 265.38777 23595.684 23595.684 194.31238 194.31238 44000 -8063.5391 -8063.5391 -8132.9173 -8132.9173 268.50096 268.50096 23590.281 23590.281 749.52742 749.52742 Loop time of 27.6323 on 1 procs for 1000 steps with 2000 atoms Performance: 3.127 ns/day, 7.676 hours/ns, 36.190 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 | 27.352 | 27.352 | 27.352 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055353 | 0.055353 | 0.055353 | 0.0 | 0.20 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.62 Other | | 0.05414 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.719496101239, Press = -0.141286789301496 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8063.5391 -8063.5391 -8132.9173 -8132.9173 268.50096 268.50096 23590.281 23590.281 749.52742 749.52742 45000 -8060.1961 -8060.1961 -8130.6449 -8130.6449 272.6443 272.6443 23596.612 23596.612 204.06496 204.06496 Loop time of 26.5859 on 1 procs for 1000 steps with 2000 atoms Performance: 3.250 ns/day, 7.385 hours/ns, 37.614 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.257 | 26.257 | 26.257 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054431 | 0.054431 | 0.054431 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24087 | 0.24087 | 0.24087 | 0.0 | 0.91 Other | | 0.03353 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.639825893096, Press = 0.175758062293672 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8060.1961 -8060.1961 -8130.6449 -8130.6449 272.6443 272.6443 23596.612 23596.612 204.06496 204.06496 46000 -8063.4107 -8063.4107 -8132.0233 -8132.0233 265.53786 265.53786 23597.197 23597.197 38.371259 38.371259 Loop time of 25.013 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.979 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.533 | 24.533 | 24.533 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095814 | 0.095814 | 0.095814 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29076 | 0.29076 | 0.29076 | 0.0 | 1.16 Other | | 0.09381 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.603986871717, Press = 0.66683906102638 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8063.4107 -8063.4107 -8132.0233 -8132.0233 265.53786 265.53786 23597.197 23597.197 38.371259 38.371259 47000 -8060.2222 -8060.2222 -8132.7713 -8132.7713 280.77256 280.77256 23621.143 23621.143 -1999.6972 -1999.6972 Loop time of 25.6108 on 1 procs for 1000 steps with 2000 atoms Performance: 3.374 ns/day, 7.114 hours/ns, 39.046 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.272 | 25.272 | 25.272 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054243 | 0.054243 | 0.054243 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25128 | 0.25128 | 0.25128 | 0.0 | 0.98 Other | | 0.03358 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136918 ave 136918 max 136918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136918 Ave neighs/atom = 68.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.580211149046, Press = 0.748819962143483 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8060.2222 -8060.2222 -8132.7713 -8132.7713 280.77256 280.77256 23621.143 23621.143 -1999.6972 -1999.6972 48000 -8062.0118 -8062.0118 -8132.6568 -8132.6568 273.40363 273.40363 23633.998 23633.998 -3143.4927 -3143.4927 Loop time of 23.5237 on 1 procs for 1000 steps with 2000 atoms Performance: 3.673 ns/day, 6.534 hours/ns, 42.510 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 | 23.164 | 23.164 | 23.164 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054744 | 0.054744 | 0.054744 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25094 | 0.25094 | 0.25094 | 0.0 | 1.07 Other | | 0.05399 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136884 ave 136884 max 136884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136884 Ave neighs/atom = 68.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.571268050041, Press = -0.139681179437718 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8062.0118 -8062.0118 -8132.6568 -8132.6568 273.40363 273.40363 23633.998 23633.998 -3143.4927 -3143.4927 49000 -8059.6048 -8059.6048 -8132.2251 -8132.2251 281.04811 281.04811 23623.266 23623.266 -2177.2361 -2177.2361 Loop time of 21.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.638 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 | 21.593 | 21.593 | 21.593 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09416 | 0.09416 | 0.09416 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17116 | 0.17116 | 0.17116 | 0.0 | 0.78 Other | | 0.05343 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136728 ave 136728 max 136728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136728 Ave neighs/atom = 68.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.557886431845, Press = -1.19719501436457 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8059.6048 -8059.6048 -8132.2251 -8132.2251 281.04811 281.04811 23623.266 23623.266 -2177.2361 -2177.2361 50000 -8061.0707 -8061.0707 -8131.4145 -8131.4145 272.23778 272.23778 23602.961 23602.961 -332.51108 -332.51108 Loop time of 23.1341 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.226 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 | 22.815 | 22.815 | 22.815 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.231 | 0.231 | 0.231 | 0.0 | 1.00 Other | | 0.05367 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136805 ave 136805 max 136805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136805 Ave neighs/atom = 68.4025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493258920824, Press = -0.847304048941751 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8061.0707 -8061.0707 -8131.4145 -8131.4145 272.23778 272.23778 23602.961 23602.961 -332.51108 -332.51108 51000 -8062.5333 -8062.5333 -8131.8536 -8131.8536 268.27672 268.27672 23597.51 23597.51 -0.41940145 -0.41940145 Loop time of 23.1087 on 1 procs for 1000 steps with 2000 atoms Performance: 3.739 ns/day, 6.419 hours/ns, 43.274 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.868 | 22.868 | 22.868 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035453 | 0.035453 | 0.035453 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19092 | 0.19092 | 0.19092 | 0.0 | 0.83 Other | | 0.01413 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 68.4425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479019884903, Press = -0.61702111687198 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8062.5333 -8062.5333 -8131.8536 -8131.8536 268.27672 268.27672 23597.51 23597.51 -0.41940145 -0.41940145 52000 -8058.5557 -8058.5557 -8130.0854 -8130.0854 276.82734 276.82734 23595.154 23595.154 385.82123 385.82123 Loop time of 22.1283 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.147 hours/ns, 45.191 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 | 21.785 | 21.785 | 21.785 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054974 | 0.054974 | 0.054974 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27421 | 0.27421 | 0.27421 | 0.0 | 1.24 Other | | 0.0138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 68.4405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.481603220713, Press = -0.237994117547102 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8058.5557 -8058.5557 -8130.0854 -8130.0854 276.82734 276.82734 23595.154 23595.154 385.82123 385.82123 53000 -8061.3506 -8061.3506 -8132.9106 -8132.9106 276.9446 276.9446 23592.801 23592.801 521.31261 521.31261 Loop time of 20.946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.742 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.546 | 20.546 | 20.546 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17505 | 0.17505 | 0.17505 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1914 | 0.1914 | 0.1914 | 0.0 | 0.91 Other | | 0.03358 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136976 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 68.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503412518347, Press = -0.046229417431545 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8061.3506 -8061.3506 -8132.9106 -8132.9106 276.9446 276.9446 23592.801 23592.801 521.31261 521.31261 54000 -8060.0486 -8060.0486 -8132.4285 -8132.4285 280.11774 280.11774 23597.134 23597.134 239.86162 239.86162 Loop time of 20.4445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.913 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 | 20.031 | 20.031 | 20.031 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034445 | 0.034445 | 0.034445 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34825 | 0.34825 | 0.34825 | 0.0 | 1.70 Other | | 0.03126 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136868 ave 136868 max 136868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136868 Ave neighs/atom = 68.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.49486102686, Press = 0.257499715326552 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8060.0486 -8060.0486 -8132.4285 -8132.4285 280.11774 280.11774 23597.134 23597.134 239.86162 239.86162 55000 -8062.075 -8062.075 -8133.1763 -8133.1763 275.1694 275.1694 23610.047 23610.047 -1003.0759 -1003.0759 Loop time of 19.9633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.328 ns/day, 5.545 hours/ns, 50.092 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.695 | 19.695 | 19.695 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03406 | 0.03406 | 0.03406 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22102 | 0.22102 | 0.22102 | 0.0 | 1.11 Othe8 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.536273557224, Press = -0.350009500624804 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8028.0026 -8028.0026 -8113.6368 -8113.6368 331.41307 331.41307 23646.098 23646.098 -2949.2288 -2949.2288 56000 -8031.8594 -8031.8594 -8116.6139 -8116.6139 328.00865 328.00865 23574.766 23574.766 3428.9227 3428.9227 Loop time of 19.5324 on 1 procs for 1000 steps with 2000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.197 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.175 | 19.175 | 19.175 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033984 | 0.033984 | 0.033984 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 1.59 Other | | 0.01334 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137264 ave 137264 max 137264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137264 Ave neighs/atom = 68.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.602422705758, Press = 2.0145649982424 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8031.8594 -8031.8594 -8116.6139 -8116.6139 328.00865 328.00865 23574.766 23574.766 3428.9227 3428.9227 57000 -8029.4758 -8029.4758 -8113.6381 -8113.6381 325.71692 325.71692 23634.229 23634.229 -1911.2437 -1911.2437 Loop time of 19.7177 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.716 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.496 | 19.496 | 19.496 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055757 | 0.055757 | 0.055757 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.77 Other | | 0.01357 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 68.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.604642763805, Press = 0.625564959617271 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8029.4758 -8029.4758 -8113.6381 -8113.6381 325.71692 325.71692 23634.229 23634.229 -1911.2437 -1911.2437 58000 -8029.3618 -8029.3618 -8114.6623 -8114.6623 330.12183 330.12183 23604.075 23604.075 863.0581 863.0581 Loop time of 19.9497 on 1 procs for 1000 steps with 2000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.126 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.711 | 19.711 | 19.711 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053682 | 0.053682 | 0.053682 | 0.0 | 0.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.17067 | 0.17067 | 0.17067 | 0.0 | 0.86 Other | | 0.01392 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 68.6035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.553735486316, Press = 1.09909787945133 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8029.3618 -8029.3618 -8114.6623 -8114.6623 330.12183 330.12183 23604.075 23604.075 863.0581 863.0581 59000 -8032.1444 -8032.1444 -8116.8074 -8116.8074 327.65458 327.65458 23619.405 23619.405 -691.43828 -691.43828 Loop time of 20.6006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.194 ns/day, 5.722 hours/ns, 48.542 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.197 | 20.197 | 20.197 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14651 | 0.14651 | 0.14651 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24313 | 0.24313 | 0.24313 | 0.0 | 1.18 Other | | 0.01401 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 68.6555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.537103057389, Press = 0.53776342304802 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8032.1444 -8032.1444 -8116.8074 -8116.8074 327.65458 327.65458 23619.405 23619.405 -691.43828 -691.43828 60000 -8028.4035 -8028.4035 -8117.2797 -8117.2797 343.96022 343.96022 23602.075 23602.075 1050.1692 1050.1692 Loop time of 20.8139 on 1 procs for 1000 steps with 2000 atoms Performance: 4.151 ns/day, 5.782 hours/ns, 48.045 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.517 | 20.517 | 20.517 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055982 | 0.055982 | 0.055982 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20624 | 0.20624 | 0.20624 | 0.0 | 0.99 Other | | 0.03434 | | | 0.16 Nlo | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136965 ave 136965 max 136965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136965 Ave neighs/atom = 68.4825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451936223942, Press = 0.037142552136535 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8060.465 -8060.465 -8131.3848 -8131.3848 274.46685 274.46685 23573.298 23573.298 2461.1247 2461.1247 61000 -8063.0138 -8063.0138 -8131.2261 -8131.2261 263.98887 263.98887 23582.959 23582.959 1321.1659 1321.1659 Loop time of 19.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.110 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.092 | 19.092 | 19.092 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30381 | 0.30381 | 0.30381 | 0.0 | 1.55 Other | | 0.05431 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136912 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450795922293, Press = 0.539987506727804 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8063.0138 -8063.0138 -8131.2261 -8131.2261 263.98887 263.98887 23582.959 23582.959 1321.1659 1321.1659 62000 -8061.2804 -8061.2804 -8132.6779 -8132.6779 276.31541 276.31541 23603.581 23603.581 -408.55424 -408.55424 Loop time of 19.428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.472 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076589 | 0.076589 | 0.076589 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.61 Other | | 0.01416 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 68.4635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427045195458, Press = 2.00101065881338 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8061.2804 -8061.2804 -8132.6779 -8132.6779 276.31541 276.31541 23603.581 23603.581 -408.55424 -408.55424 63000 -8062.7171 -165 343.45141 343.45141 23646.366 23646.366 -3014.2848 -3014.2848 Loop time of 23.7722 on 1 procs for 1000 steps with 2000 atoms Performance: 3.634 ns/day, 6.603 hours/ns, 42.066 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.21 | 23.21 | 23.21 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20126 | 0.20126 | 0.20126 | 0.0 | 0.85 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.32503 | 0.32503 | 0.32503 | 0.0 | 1.37 Other | | 0.03546 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137348 ave 137348 max 137348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137348 Ave neighs/atom = 68.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652729469251, Press = 0.852706452912392 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8026.5717 -8026.5717 -8115.3165 -8115.3165 343.45141 343.45141 23646.366 23646.366 -3014.2848 -3014.2848 64000 -8029.6258 -8029.6258 -8114.8297 -8114.8297 329.74769 329.74769 23584.56 23584.56 2625.6492 2625.6492 Loop time of 24.4257 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.940 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 | 24.038 | 24.038 | 24.038 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09765 | 0.09765 | 0.09765 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25508 | 0.25508 | 0.25508 | 0.0 | 1.04 Other | | 0.03495 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137165 ave 137165 max 137165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137165 Ave neighs/atom = 68.5825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.656336588609, Press = 0.189799973406575 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8029.6258 -8029.6258 -8114.8297 -8114.8297 329.74769 329.74769 23584.56 23584.56 2625.6492 2625.6492 65000 -8032.5958 -8032.5958 -8115.7194 -8115.7194 321.69701 321.69701 23636.225 23636.225 -2391.899 -2391.899 Loop time of 22.191 on 1 procs for 1000 steps with 2000 atoms Performance: 3.893 ns/day, 6.164 hours/ns, 45.063 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 | 21.805 | 21.805 | 21.805 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26801 | 0.26801 | 0.26801 | 0.0 | 1.21 Other | | 0.01449 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Hi: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136870 ave 136870 max 136870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136870 Ave neighs/atom = 68.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412768371147, Press = -0.626995189927104 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8063.4189 -8063.4189 -8133.1976 -8133.1976 270.05098 270.05098 23610.27 23610.27 -1062.3451 -1062.3451 66000 -8058.9325 -8058.9325 -8131.8166 -8131.8166 282.06922 282.06922 23597.521 23597.521 231.45635 231.45635 Loop time of 23.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 3.679 ns/day, 6.524 hours/ns, 42.577 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.198 | 23.198 | 23.198 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03733 | 0.03733 | 0.03733 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21663 | 0.21663 | 0.21663 | 0.0 | 0.92 Other | | 0.03469 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136848 ave 136848 max 136848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136848 Ave neighs/atom = 68.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402095756448, Press = -0.6654223236685 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8058.9325 -8058.9325 -8131.8166 -8131.8166 282.06922 282.06922 23597.521 23597.521 231.45635 231.45635 67000 -8061.8951 -8061.8951 -8128.7917 -8128.7917 258.89679 258.89679 23576.094 23576.094 1942.4486 1942.4486 Loop time of 21.8239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.821 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 | 21.439 | 21.439 | 21.439 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 1.16 Other | | 0.01414 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136902 ave 136902 max 136902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136902 Ave neighs/atom = 68.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409041275657, Press = -0.800240883121238 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8061.8951 -8061.8951 -8128.7917 -8128.7917 258.89679 258.89679 23576.094 23576.094 1942.4486 1942.4486 68000 -8058.6259 -8058.6259 -8130.6366 -8130.6366 278.68851 278.68851 23547.738 23547.738 4728.5516 4728.5516 Loop time of 22.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.838 ns/day, 6.253 hours/ns, 44.421 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 | 22.14 | 22.14 | 22.14 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.53 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.23614 | 0.23614 | 0.23614 | 0.0 | 1.05 Other | | 0.0171 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446859143965, Press = 0.196998265940336 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8058.6259 -8058.6259 -8130.6366 -8130.6366 278.68851 278.68851 23547.738 23547.738 4728.5516 4728.5516 69000 -8060.8064 -8060.8064 -8129.3764 -8129.3764 265.37328 265.37328 23576.986 23576.986 2020.6277 2020.6277 Loop time of 22.0146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.424 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 | 21.62 | 21.62 | 21.62 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 0.62 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 1.10 Other | | 0.01459 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 68.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442543255983, Press = 0.727073827713769 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8060.8064 -8060.8064 -8129.3764 -8129.3764 265.37328 265.37328 23576.986 23576.986 2020.6277 2020.6277 70000 -8065.1612 -8065.1612 -8134.4755 -8134.4755 268.25335 268.25335 23599.472 23599.472 -220.54245 -220.54245 Loop time of 20.9831 on 1 procs for 1000 steps with 2000 atoms Performance: 4.118 ns/day, 5.829 hours/ns, 47.657 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.678 | 20.678 | 20.678 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.77 Other | | 0.01447 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437353042114, Press = 0.651622134424567 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8065.1612 -8065.1612 -8134.4755 -8134.4755 268.25335 268.25335 23599.472 23599.472 -220.54245 -220.54245 71000 -8060.5216 -8060.5216 -8132.1385 -8132.1385 277.1649 277.1649 23617.779 23617.779 -1682.9922 -1682.9922 Loop time of 21.187 on 1 procs for 1000 steps with 2000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.199 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 | 20.903 | 20.903 | 20.903 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056855 | 0.056855 | 0.056855 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17318 | 0.17318 | 0.17318 | 0.0 | 0.82 Other | | 0.05442 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 68.4315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395358962481, Press = 0.239983422937651 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8060.5216 -8060.5216 -8132.1385 -8132.1385 277.1649 277.1649 23617.779 23617.779 -1682.9922 -1682.9922 72000 -8061.8381 -8061.8381 -8130.1842 -8130.1842 264.50673 264.50673 23629.971 23629.971 -2950.9439 -2950.9439 Loop time of 20.1189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.704 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 | 19.776 | 19.776 | 19.776 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.58 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17167 | 0.17167 | 0.17167 | 0.0 | 0.85 Other | | 0.05428 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136842 ave 136842 max 136842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136842 Ave neighs/atom = 68.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382034002797, Press = -0.223287468307937 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8061.8381 -8061.8381 -8130.1842 -8130.1842 264.50673 264.50673 23629.971 23629.971 -2950.9439 -2950.9439 73000 -8058.7375 -8058.7375 -8129.1955 -8129.1955 272.67978 272.67978 23617.618 23617.618 -1685.6677 -1685.6677 Loop time of 19.8333 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.509 hours/ns, 50.420 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 | 19.357 | 19.357 | 19.357 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33333 | 0.33333 | 0.33333 | 0.0 | 1.68 Other | | 0.03355 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 68.4545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391711612682, Press = -0.873465820123105 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8058.7375 -8058.7375 -8129.1955 -8129.1955 272.67978 272.67978 23617.618 23617.618 -1685.6677 -1685.6677 74000 -8063.3073 -8063.3073 -8131.1329 -8131.1329 262.49205 262.49205 23597.705 23597.705 -105.63992 -105.63992 Loop time of 18.918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.860 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.655 | 18.655 | 18.655 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097183 | 0.097183 | 0.097183 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11182 | 0.11182 | 0.11182 | 0.0 | 0.59 Other | | 0.05428 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136960 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 68.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417122715759, Press = -0.914871006611657 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8063.3073 -8063.3073 -8131.1329 -8131.1329 262.49205 262.49205 23597.705 23597.705 -105.63992 -105.63992 75000 -8060.3237 -8060.3237 -8132.7513 -8132.7513 280.30252 280.30252 23567.7 23567.7 2970.5039 2970.5039 Loop time of 19.6164 on 1 procs for 1000 steps with 2000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.978 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.363 | 19.363 | 19.363 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075568 | 0.075568 | 0.075568 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 0.73 Other | | 0.03428 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404098738292, Press = -0.8224478608888 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8060.3237 -8060.3237 -8132.7513 -8132.7513 280.30252 280.30252 23567.7 23567.7 2970.5039 2970.5039 76000 -8061.1712 -8061.1712 -8131.5729 -8131.5729 272.46208 272.46208 23565.632 23565.632 2980.7539 2980.7539 Loop time of 19.3708 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.624 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.975 | 18.975 | 18.975 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 0.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23342 | 0.23342 | 0.23342 | 0.0 | 1.20 Other | | 0.03532 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 68.4905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.364944211014, Press = 0.133033101272127 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8061.1712 -8061.1712 -8131.5729 -8131.5729 272.46208 272.46208 23565.632 23565.632 2980.7539 2980.7539 77000 -8059.6732 -8059.6732 -8130.6162 -8130.6162 274.55659 274.55659 23588.006 23588.006 973.71879 973.71879 Loop time of 19.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 4.417 ns/day, 5.433 hours/ns, 51.125 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081101 | 0.081101 | 0.081101 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22487 | 0.22487 | 0.22487 | 0.0 | 1.15 Other | | 0.01502 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136966 ave 136966 max 136966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136966 Ave neighs/atom = 68.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.341496600215, Press = 0.289365696869609 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8059.6732 -8059.6732 -8130.6162 -8130.6162 274.55659 274.55659 23588.006 23588.006 973.71879 973.71879 78000 -8057.7776 -8057.7776 -8129.4876 -8129.4876 277.52512 277.52512 23603.54 23603.54 -306.77857 -306.77857 Loop time of 18.7121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.441 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.355 | 18.355 | 18.355 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077056 | 0.077056 | 0.077056 | 0.0 | 0.41 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.26497 | 0.26497 | 0.26497 | 0.0 | 1.42 Other | | 0.01491 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 68.4935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331725282508, Press = 0.201174262122059 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8057.7776 -8057.7776 -8129.4876 -8129.4876 277.52512 277.52512 23603.54 23603.54 -306.77857 -306.77857 79000 -8062.1059 -8062.1059 -8133.6759 -8133.6759 276.98304 276.98304 23610.937 23610.937 -1170.3698 -1170.3698 Loop time of 18.3017 on 1 procs for 1000 steps with 2000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.640 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046501 | 0.046501 | 0.046501 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19353 | 0.19353 | 0.19353 | 0.0 | 1.06 Other | | 0.01469 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 68.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353241238354, Press = 0.00849901424781696 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8062.1059 -8062.1059 -8133.6759 -8133.6759 276.98304 276.98304 23610.937 23610.937 -1170.3698 -1170.3698 80000 -8058.85 -8058.85 -8128.206 -8128.206 268.41462 268.41462 23626.473 23626.473 -2462.892 -2462.892 Loop time of 18.0707 on 1 procs for 1000 steps with 2000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.338 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.784 | 17.784 | 17.784 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056155 | 0.056155 | 0.056155 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19648 | 0.19648 | 0.19648 | 0.0 | 1.09 Other | | 0.03454 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 68.4425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362044620304, Press = -0.481727706937131 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8058.85 -8058.85 -8128.206 -8128.206 268.41462 268.41462 23626.473 23626.473 -2462.892 -2462.892 81000 -8060.6271 -8060.6271 -8131.2525 -8131.2525 273.32757 273.32757 23613.087 23613.087 -1164.9561 -1164.9561 Loop time of 18.2383 on 1 procs for 1000 steps with 2000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.830 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.806 | 17.806 | 17.806 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095535 | 0.095535 | 0.095535 | 0.0 | 0.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26263 | 0.26263 | 0.26263 | 0.0 | 1.44 Other | | 0.07444 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136857 ave 136857 max 136857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136857 Ave neighs/atom = 68.4285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369266922376, Press = -1.27364846977455 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8060.6271 -8060.6271 -8131.2525 -8131.2525 273.32757 273.32757 23613.087 23613.087 -1164.9561 -1164.9561 82000 -8060.2461 -8060.2461 -8130.7671 -8130.7671 272.92372 272.92372 23585.489 23585.489 1200.8264 1200.8264 Loop time of 18.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 4.788 ns/day, 5.013 hours/ns, 55.412 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.764 | 17.764 | 17.764 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096479 | 0.096479 | 0.096479 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.84 Other | | 0.03417 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 68.4355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366954389285, Press = -0.735834515273943 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8060.2461 -8060.2461 -8130.7671 -8130.7671 272.92372 272.92372 23585.489 23585.489 1200.8264 1200.8264 83000 -8062.5037 -8062.5037 -8131.1696 -8131.1696 265.74415 265.74415 23578.44 23578.44 1902.6717 1902.6717 Loop time of 18.1258 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.170 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.86 | 17.86 | 17.86 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05667 | 0.05667 | 0.05667 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17427 | 0.17427 | 0.17427 | 0.0 | 0.96 Other | | 0.03445 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136962 ave 136962 max 136962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136962 Ave neighs/atom = 68.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385960641778, Press = -0.165907423791079 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8062.5037 -8062.5037 -8131.1696 -8131.1696 265.74415 265.74415 23578.44 23578.44 1902.6717 1902.6717 84000 -8060.1009 -8060.1009 -8130.0349 -8130.0349 270.65183 270.65183 23590.214 23590.214 846.08901 846.08901 Loop time of 18.088 on 1 procs for 1000 steps with 2000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.285 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.802 | 17.802 | 17.802 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076844 | 0.076844 | 0.076844 | 0.0 | 0.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19515 | 0.19515 | 0.19515 | 0.0 | 1.08 Other | | 0.01437 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136889 ave 136889 max 136889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136889 Ave neighs/atom = 68.4445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375809207879, Press = 0.177904648915798 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8060.1009 -8060.1009 -8130.0349 -8130.0349 270.65183 270.65183 23590.214 23590.214 846.08901 846.08901 85000 -8062.1024 -8062.1024 -8133.2128 -8133.2128 275.20435 275.20435 23595.459 23595.459 330.76391 330.76391 Loop time of 16.1091 on 1 procs for 1000 steps with 2000 atoms Performance: 5.363 ns/day, 4.475 hours/ns, 62.077 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.847 | 15.847 | 15.847 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055788 | 0.055788 | 0.055788 | 0.0 | 0.35 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.19195 | 0.19195 | 0.19195 | 0.0 | 1.19 Other | | 0.01422 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Ne 0 0 0 0 0 0 0 0 Total # of neighbors = 137226 Ave neighs/atom = 68.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722124429695, Press = 1.08033050889515 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8029.5835 -8029.5835 -8116.0896 -8116.0896 334.78767 334.78767 23576.712 23576.712 3320.6131 3320.6131 86000 -8025.3119 -8025.3119 -8111.9897 -8111.9897 335.45209 335.45209 23652.247 23652.247 -3407.9934 -3407.9934 Loop time of 14.3948 on 1 procs for 1000 steps with 2000 atoms Performance: 6.002 ns/day, 3.999 hours/ns, 69.469 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.129 | 14.129 | 14.129 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036392 | 0.036392 | 0.036392 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19421 | 0.19421 | 0.19421 | 0.0 | 1.35 Other | | 0.03517 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 68.6865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743210310984, Press = 0.598061162416389 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8025.3119 -8025.3119 -8111.9897 -8111.9897 335.45209 335.45209 23652.247 23652.247 -3407.9934 -3407.9934 87000 -8030.957 -8030.957 -8115.0201 -8115.0201 325.3331 325.3331 23591.457 23591.457 1818.3592 1818.3592 Loop time of 14.6084 on 1 procs for 1000 steps with 2000 atoms Performance: 5.914 ns/day, 4.058 hours/ns, 68.454 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.382 | 14.382 | 14.382 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058017 | 0.058017 | 0.058017 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.91 Other | | 0.03493 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137218 ave 137218 max 137218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137218 Ave neighs/atom = 68.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757202572568, Press = 0.425825263806772 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8030.957 -8030.957 -8115.0201 -8115.0201 325.3331 325.3331 23591.457 23591.457 1818.3592 1818.3592 88000 -8029.0143 -8029.0143 -8115.6261 -8115.6261 335.19679 335.19679 23621.113 23621.113 -748.07545 -748.07545 Loop time of 12.627 on 1 procs for 1000 steps with 2000 atoms Performance: 6.842 ns/day, 3.508 hours/ns, 79.195 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.384 | 12.384 | 12.384 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19248 | 0.19248 | 0.19248 | 0.0 | 1.52 Other | | 0.01455 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137412 ave 137412 max 137412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137412 Ave neighs/atom = 68.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741491106584, Press = 0.851419567863282 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8029.0143 -8029.0143 -8115.6261 -8115.6261 335.19679 335.19679 23621.113 23621.113 -748.07545 -748.07545 89000 -8027.0194 -8027.0194 -8115.116 -8115.116 340.94296 340.94296 23614.221 23614.221 10.946499 10.946499 Loop time of 13.8132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.395 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.59 | 13.59 | 13.59 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076787 | 0.076787 | 0.076787 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13169 | 0.13169 | 0.13169 | 0.0 | 0.95 Other | | 0.01444 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137249 ave 137249 max 137249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137249 Ave neighs/atom = 68.6245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720758396166, Press = 0.292829115627574 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8027.0194 -8027.0194 -8115.116 -8115.116 340.94296 340.94296 23614.221 23614.221 10.946499 10.946499 90000 -8030.3529 -8030.3529 -8116.1504 -8116.1504 332.04514 332.04514 23607.076 23607.076 603.78007 603.78007 Loop time of 15.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.682 ns/day, 4.224 hours/ns, 65.761 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15 | 15 | 15 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077343 | 0.077343 | 0.077343 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.76 Other | | 0.01446 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137248 ave 137248 max 137248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137248 Ave neighs/atom = 68.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738328807352, Press = 0.73530166377626 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8030.3529 -8030.3529 -8116.1504 -8116.1504 332.04514 332.04514 23607.076 23607.076 603.78007 603.78007 91000 -8027.4845 -8027.4845 -8113.4016 -8113.4016 332.50821 332.50821 23618.806 23618.806 -551.57544 -551.57544 Loop time of 13.1975 on 1 procs for 1000 steps with 2000 atoms Performance: 6.547 ns/day, 3.666 hours/ns, 75.772 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.005 | 13.005 | 13.005 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066039 | 0.066039 | 0.066039 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.85 Other | | 0.01413 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137208 ave 137208 max 137208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137208 Ave neighs/atom = 68.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773572362892, Press = 0.324415744480967 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8027.4845 -8027.4845 -8113.4016 -8113.4016 332.50821 332.50821 23618.806 23618.806 -551.57544 -551.57544 92000 -8030.9702 -8030.9702 -8115.5017 -8115.5017 327.14569 327.14569 23606.217 23606.217 443.87149 443.87149 Loop time of 13.1248 on 1 procs for 1000 steps with 2000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.192 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.922 | 12.922 | 12.922 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035962 | 0.035962 | 0.035962 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 1.00 Other | | 0.03475 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 68.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763347277017, Press = 0.567810802744897 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8030.9702 -8030.9702 -8115.5017 -8115.5017 327.14569 327.14569 23606.217 23606.217 443.87149 443.87149 93000 -8028.9597 -8028.9597 -8113.4556 -8113.4556 327.00789 327.00789 23615.743 23615.743 -181.25301 -181.25301 Loop time of 16.379 on 1 procs for 1000 steps with 2000 atoms Performance: 5.275 ns/day, 4.550 hours/ns, 61.054 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.209 | 16.209 | 16.209 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03861 | 0.03861 | 0.03861 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11622 | 0.11622 | 0.11622 | 0.0 | 0.71 Other | | 0.01546 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137272 ave 137272 max 137272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137272 Ave neighs/atom = 68.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768345051827, Press = 0.378756811996679 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8028.9597 -8028.9597 -8113.4556 -8113.4556 327.00789 327.00789 23615.743 23615.743 -181.25301 -181.25301 94000 -8033.0121 -8033.0121 -8116.6528 -8116.6528 323.69805 323.69805 23607.735 23607.735 299.44449 299.44449 Loop time of 16.6549 on 1 procs for 1000 steps with 2000 atoms Performance: 5.188 ns/day, 4.626 hours/ns, 60.043 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 | 16.404 | 16.404 | 16.404 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079225 | 0.079225 | 0.079225 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15562 | 0.15562 | 0.15562 | 0.0 | 0.93 Other | | 0.01593 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 68.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750106254395, Press = 0.454199968336775 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8033.0121 -8033.0121 -8116.6528 -8116.6528 323.69805 323.69805 23607.735 23607.735 299.44449 299.44449 95000 -8028.8625 -8028.8625 -8116.4915 -8116.4915 339.13314 339.13314 23611.223 23611.223 248.5837 248.5837 Loop time of 19.1895 on 1 procs for 1000 steps with 2000 atoms Performance: 4.502 ns/day, 5.330 hours/ns, 52.112 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061182 | 0.061182 | 0.061182 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16668 | 0.16668 | 0.16668 | 0.0 | 0.87 Other | | 0.03681 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137289 ave 137289 max 137289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137289 Ave neighs/atom = 68.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741385823308, Press = 0.401588325806514 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8028.8625 -8028.8625 -8116.4915 -8116.4915 339.13314 339.13314 23611.223 23611.223 248.5837 248.5837 96000 -8032.0114 -8032.0114 -8117.951 -8117.951 332.59507 332.59507 23611.911 23611.911 -57.873223 -57.873223 Loop time of 18.4871 on 1 procs for 1000 steps with 2000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.092 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 18.085 | 18.085 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089553 | 0.089553 | 0.089553 | 0.0 | 0.48 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.25582 | 0.25582 | 0.25582 | 0.0 | 1.38 Other | | 0.05679 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 68.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712861247709, Press = 0.527339474468059 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8032.0114 -8032.0114 -8117.951 -8117.951 332.59507 332.59507 23611.911 23611.911 -57.873223 -57.873223 97000 -8030.1148 -8030.1148 -8116.1594 -8116.1594 333.00164 333.00164 23613.156 23613.156 -39.081264 -39.081264 Loop time of 18.6583 on 1 procs for 1000 steps with 2000 atoms Performance: 4.631 ns/day, 5.183 hours/ns, 53.595 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.445 | 18.445 | 18.445 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080718 | 0.080718 | 0.080718 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.096494 | 0.096494 | 0.096494 | 0.0 | 0.52 Other | | 0.0362 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137219 ave 137219 max 137219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137219 Ave neighs/atom = 68.6095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716530935017, Press = 0.211819518493597 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8030.1148 -8030.1148 -8116.1594 -8116.1594 333.00164 333.00164 23613.156 23613.156 -39.081264 -39.081264 98000 -8027.8607 -8027.8607 -8115.4177 -8115.4177 338.85472 338.85472 23615.517 23615.517 -155.6099 -155.6099 Loop time of 19.0437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.511 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081846 | 0.081846 | 0.081846 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21732 | 0.21732 | 0.21732 | 0.0 | 1.14 Other | | 0.01687 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72238792825, Press = 0.442853492881415 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8027.8607 -8027.8607 -8115.4177 -8115.4177 338.85472 338.85472 23615.517 23615.517 -155.6099 -155.6099 99000 -8032.435 -8032.435 -8117.9074 -8117.9074 330.78714 330.78714 23610.651 23610.651 45.854001 45.854001 Loop time of 18.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.979 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.214 | 18.214 | 18.214 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059351 | 0.059351 | 0.059351 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23627 | 0.23627 | 0.23627 | 0.0 | 1.28 Other | | 0.0163 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137301 ave 137301 max 137301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137301 Ave neighs/atom = 68.6505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719405598554, Press = 0.0992296500440791 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8032.435 -8032.435 -8117.9074 -8117.9074 330.78714 330.78714 23610.651 23610.651 45.854001 45.854001 100000 -8028.6128 -8028.6128 -8115.1397 -8115.1397 334.86798 334.86798 23613.768 23613.768 -93.031721 -93.031721 Loop time of 18.3289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.559 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19951 | 0.19951 | 0.19951 | 0.0 | 1.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19564 | 0.19564 | 0.19564 | 0.0 | 1.07 Other | | 0.03585 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.69641953144, Press = 0.489197419324422 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8028.6128 -8028.6128 -8115.1397 -8115.1397 334.86798 334.86798 23613.768 23613.768 -93.031721 -93.031721 101000 -8031.4906 -8031.4906 -8115.2239 -8115.2239 324.05656 324.05656 23613.515 23613.515 -134.49577 -134.49577 Loop time of 18.6192 on 1 procs for 1000 steps with 2000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.708 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.327 | 18.327 | 18.327 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060412 | 0.060412 | 0.060412 | 0.0 | 0.32 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.21633 | 0.21633 | 0.21633 | 0.0 | 1.16 Other | | 0.01579 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 68.6435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.683556484671, Press = -0.237684147868007 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8031.4906 -8031.4906 -8115.2239 -8115.2239 324.05656 324.05656 23613.515 23613.515 -134.49577 -134.49577 102000 -8026.8886 -8026.8886 -8114.371 -8114.371 338.56562 338.56562 23602.744 23602.744 1041.5703 1041.5703 Loop time of 18.7504 on 1 procs for 1000 steps with 2000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.332 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19828 | 0.19828 | 0.19828 | 0.0 | 1.06 Other | | 0.01613 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137227 ave 137227 max 137227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137227 Ave neighs/atom = 68.6135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.685027497869, Press = 1.1594356869101 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8026.8886 -8026.8886 -8114.371 -8114.371 338.56562 338.56562 23602.744 23602.744 1041.5703 1041.5703 103000 -8031.8728 -8031.8728 -8115.9067 -8115.9067 325.2201 325.2201 23636.766 23636.766 -2238.4251 -2238.4251 Loop time of 18.5939 on 1 procs for 1000 steps with 2000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.781 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.303 | 18.303 | 18.303 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040168 | 0.040168 | 0.040168 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21557 | 0.21557 | 0.21557 | 0.0 | 1.16 Other | | 0.03552 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137296 ave 137296 max 137296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137296 Ave neighs/atom = 68.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.673947395066, Press = -0.53856784807109 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8031.8728 -8031.8728 -8115.9067 -8115.9067 325.2201 325.2201 23636.766 23636.766 -2238.4251 -2238.4251 104000 -8027.0445 -8027.0445 -8113.3417 -8113.3417 333.97936 333.97936 23591.518 23591.518 2068.7075 2068.7075 Loop time of 18.4388 on 1 procs for 1000 steps with 2000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.233 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.978 | 17.978 | 17.978 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11945 | 0.11945 | 0.11945 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32567 | 0.32567 | 0.32567 | 0.0 | 1.77 Other | | 0.0158 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137158 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 68.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.695137379898, Press = 0.767496814802936 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8027.0445 -8027.0445 -8113.3417 -8113.3417 333.97936 333.97936 23591.518 23591.518 2068.7075 2068.7075 105000 -8031.7472 -8031.7472 -8114.9518 -8114.9518 322.01042 322.01042 23624.534 23624.534 -1109.8959 -1109.8959 Loop time of 19.0329 on 1 procs for 1000 steps with 2000 atoms Performance: 4.540 ns/day, 5.287 hours/ns, 52.541 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17765 | 0.17765 | 0.17765 | 0.0 | 0.93 Other | | 0.03733 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 68.6555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.69421129408, Press = 0.155927631985918 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8031.7472 -8031.7472 -8114.9518 -8114.9518 322.01042 322.01042 23624.534 23624.534 -1109.8959 -1109.8959 106000 -8029.6667 -8029.6667 -8113.7762 -8113.7762 325.51245 325.51245 23608.413 23608.413 344.23048 344.23048 Loop time of 18.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.997 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059228 | 0.059228 | 0.059228 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.62 Other | | 0.01589 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137248 ave 137248 max 137248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137248 Ave neighs/atom = 68.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696414101135, Press = 0.254604273733713 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8029.6667 -8029.6667 -8113.7762 -8113.7762 325.51245 325.51245 23608.413 23608.413 344.23048 344.23048 107000 -8028.8786 -8028.8786 -8113.9193 -8113.9193 329.1161 329.1161 23619.953 23619.953 -652.13848 -652.13848 Loop time of 18.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.108 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.151 | 18.151 | 18.151 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078464 | 0.078464 | 0.078464 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21611 | 0.21611 | 0.21611 | 0.0 | 1.17 Other | | 0.03579 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137280 ave 137280 max 137280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137280 Ave neighs/atom = 68.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.668671573143, Press = 0.187799723392306 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8028.8786 -8028.8786 -8113.9193 -8113.9193 329.1161 329.1161 23619.953 23619.953 -652.13848 -652.13848 108000 -8033.5523 -8033.5523 -8115.2837 -8115.2837 316.309 316.309 23602.737 23602.737 738.4904 738.4904 Loop time of 18.2541 on 1 procs for 1000 steps with 2000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.782 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.945 | 17.945 | 17.945 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059153 | 0.059153 | 0.059153 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.95 Other | | 0.07599 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 68.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.658216695077, Press = 0.107667363050333 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8033.5523 -8033.5523 -8115.2837 -8115.2837 316.309 316.309 23602.737 23602.737 738.4904 738.4904 109000 -8029.6171 -8029.6171 -8115.2703 -8115.2703 331.48679 331.48679 23622.213 23622.213 -910.67759 -910.67759 Loop time of 18.3702 on 1 procs for 1000 steps with 2000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.436 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.999 | 17.999 | 17.999 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099096 | 0.099096 | 0.099096 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21589 | 0.21589 | 0.21589 | 0.0 | 1.18 Other | | 0.05612 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137330 ave 137330 max 137330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137330 Ave neighs/atom = 68.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.663010836452, Press = 0.337987020169035 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8029.6171 -8029.6171 -8115.2703 -8115.2703 331.48679 331.48679 23622.213 23622.213 -910.67759 -910.67759 110000 -8026.4091 -8026.4091 -8114.2405 -8114.2405 339.91666 339.91666 23610.812 23610.812 294.85726 294.85726 Loop time of 17.8453 on 1 procs for 1000 steps with 2000 atoms Performance: 4.842 ns/day, 4.957 hours/ns, 56.037 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.536 | 17.536 | 17.536 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23478 | 0.23478 | 0.23478 | 0.0 | 1.32 Other | | 0.01549 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 68.6325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679855051523, Press = -0.126560017965334 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8026.4091 -8026.4091 -8114.2405 -8114.2405 339.91666 339.91666 23610.812 23610.812 294.85726 294.85726 111000 -8030.0038 -8030.0038 -8114.1803 -8114.1803 325.77193 325.77193 23607.364 23607.364 505.89928 505.89928 Loop time of 18.4613 on 1 procs for 1000 steps with 2000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.167 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.149 | 18.149 | 18.149 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099635 | 0.099635 | 0.099635 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.96 Other | | 0.03556 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137328 ave 137328 max 137328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137328 Ave neighs/atom = 68.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713783979653, Press = 0.722819031769973 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8030.0038 -8030.0038 -8114.1803 -8114.1803 325.77193 325.77193 23607.364 23607.364 505.89928 505.89928 112000 -8026.8608 -8026.8608 -8113.7499 -8113.7499 336.26959 336.26959 23627.163 23627.163 -1158.5814 -1158.5814 Loop time of 18.1754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.019 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.74 Other | | 0.03542 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137308 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 68.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723589967178, Press = -0.556700570422797 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8026.8608 -8026.8608 -8113.7499 -8113.7499 336.26959 336.26959 23627.163 23627.163 -1158.5814 -1158.5814 113000 -8031.736 -8031.736 -8114.644 -8114.644 320.86248 320.86248 23585.514 23585.514 2423.7863 2423.7863 Loop time of 17.5828 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.874 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.306 | 17.306 | 17.306 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047908 | 0.047908 | 0.047908 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21404 | 0.21404 | 0.21404 | 0.0 | 1.22 Other | | 0.01523 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137189 ave 137189 max 137189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137189 Ave neighs/atom = 68.5945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726463781521, Press = 0.770136617164946 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8031.736 -8031.736 -8114.644 -8114.644 320.86248 320.86248 23585.514 23585.514 2423.7863 2423.7863 114000 -8025.7945 -8025.7945 -8112.0387 -8112.0387 333.77369 333.77369 23644.916 23644.916 -2795.4953 -2795.4953 Loop time of 14.8861 on 1 procs for 1000 steps with 2000 atoms Performance: 5.804 ns/day, 4.135 hours/ns, 67.177 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.698 | 14.698 | 14.698 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038197 | 0.038197 | 0.038197 | 0.0 | 0.26 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.90 Other | | 0.01554 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 68.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739326547792, Press = -0.249197839426015 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8025.7945 -8025.7945 -8112.0387 -8112.0387 333.77369 333.77369 23644.916 23644.916 -2795.4953 -2795.4953 115000 -8031.0511 -8031.0511 -8114.7567 -8114.7567 323.94932 323.94932 23597.841 23597.841 1305.7563 1305.7563 Loop time of 15.9116 on 1 procs for 1000 steps with 2000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.847 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057942 | 0.057942 | 0.057942 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17405 | 0.17405 | 0.17405 | 0.0 | 1.09 Other | | 0.05534 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 68.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762112471218, Press = 0.239307307245854 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8031.0511 -8031.0511 -8114.7567 -8114.7567 323.94932 323.94932 23597.841 23597.841 1305.7563 1305.7563 116000 -8027.9602 -8027.9602 -8116.9211 -8116.9211 344.28817 344.28817 23620.411 23620.411 -499.37963 -499.37963 Loop time of 14.5214 on 1 procs for 1000 steps with 2000 atoms Performance: 5.950 ns/day, 4.034 hours/ns, 68.864 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.87 Other | | 0.01597 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137324 ave 137324 max 137324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137324 Ave neighs/atom = 68.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783334361758, Press = 0.169459942160168 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8027.9602 -8027.9602 -8116.9211 -8116.9211 344.28817 344.28817 23620.411 23620.411 -499.37963 -499.37963 117000 -8029.5268 -8029.5268 -8116.9817 -8116.9817 338.45936 338.45936 23609.908 23609.908 424.62236 424.62236 Loop time of 14.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 5.790 ns/day, 4.145 hours/ns, 67.015 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.692 | 14.692 | 14.692 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038434 | 0.038434 | 0.038434 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 1.04 Other | | 0.03578 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814585760574, Press = 0.0468445598985167 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8029.5268 -8029.5268 -8116.9817 -8116.9817 338.45936 338.45936 23609.908 23609.908 424.62236 424.62236 118000 -8025.995 -8025.995 -8111.3815 -8111.3815 330.45452 330.45452 23617.616 23617.616 -129.24272 -129.24272 Loop time of 13.4188 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.522 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.18 | 13.18 | 13.18 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058425 | 0.058425 | 0.058425 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16439 | 0.16439 | 0.16439 | 0.0 | 1.23 Other | | 0.01593 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 68.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828636898496, Press = 0.235123202644382 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8025.995 -8025.995 -8111.3815 -8111.3815 330.45452 330.45452 23617.616 23617.616 -129.24272 -129.24272 119000 -8029.504 -8029.504 -8114.6378 -8114.6378 329.47662 329.47662 23609.197 23609.197 324.00008 324.00008 Loop time of 14.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 5.919 ns/day, 4.055 hours/ns, 68.505 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.388 | 14.388 | 14.388 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039057 | 0.039057 | 0.039057 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11509 | 0.11509 | 0.11509 | 0.0 | 0.79 Other | | 0.05567 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137314 ave 137314 max 137314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137314 Ave neighs/atom = 68.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821054216075, Press = -0.356836640096639 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8029.504 -8029.504 -8114.6378 -8114.6378 329.47662 329.47662 23609.197 23609.197 324.00008 324.00008 120000 -8030.7314 -8030.7314 -8116.424 -8116.424 331.63917 331.63917 23604.89 23604.89 586.28621 586.28621 Loop time of 12.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 6.978 ns/day, 3.439 hours/ns, 80.764 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.173 | 12.173 | 12.173 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099328 | 0.099328 | 0.099328 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.094513 | 0.094513 | 0.094513 | 0.0 | 0.76 Other | | 0.01507 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137308 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 68.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812950562114, Press = 0.70908832955566 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8030.7314 -8030.7314 -8116.424 -8116.424 331.63917 331.63917 23604.89 23604.89 586.28621 586.28621 121000 -8029.0265 -8029.0265 -8114.1014 -8114.1014 329.24858 329.24858 23634.019 23634.019 -1906.452 -1906.452 Loop time of 12.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.083 ns/day, 3.388 hours/ns, 81.983 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.991 | 11.991 | 11.991 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037599 | 0.037599 | 0.037599 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 1.26 Other | | 0.01575 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 68.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803170707596, Press = -0.547074940917288 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8029.0265 -8029.0265 -8114.1014 -8114.1014 329.24858 329.24858 23634.019 23634.019 -1906.452 -1906.452 122000 -8032.5914 -8032.5914 -8116.5381 -8116.5381 324.88226 324.88226 23580.458 23580.458 2780.9193 2780.9193 Loop time of 13.4185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.524 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.208 | 13.208 | 13.208 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080172 | 0.080172 | 0.080172 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.86 Other | | 0.01548 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137240 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802095023419, Press = 0.558572072554713 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8032.5914 -8032.5914 -8116.5381 -8116.5381 324.88226 324.88226 23580.458 23580.458 2780.9193 2780.9193 123000 -8029.2081 -8029.2081 -8116.2101 -8116.2101 336.7064 336.7064 23640.973 23640.973 -2456.6091 -2456.6091 Loop time of 12.3875 on 1 procs for 1000 steps with 2000 atoms Performance: 6.975 ns/day, 3.441 hours/ns, 80.727 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11549 | 0.11549 | 0.11549 | 0.0 | 0.93 Other | | 0.01519 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137354 ave 137354 max 137354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137354 Ave neighs/atom = 68.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775826525935, Press = -0.0116579394349251 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8029.2081 -8029.2081 -8116.2101 -8116.2101 336.7064 336.7064 23640.973 23640.973 -2456.6091 -2456.6091 124000 -8031.8128 -8031.8128 -8116.4279 -8116.4279 327.46916 327.46916 23596.81 23596.81 1461.8229 1461.8229 Loop time of 12.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 6.898 ns/day, 3.479 hours/ns, 79.836 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.296 | 12.296 | 12.296 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038545 | 0.038545 | 0.038545 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17502 | 0.17502 | 0.17502 | 0.0 | 1.40 Other | | 0.0157 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774755366971, Press = 0.033374592913214 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8031.8128 -8031.8128 -8116.4279 -8116.4279 327.46916 327.46916 23596.81 23596.81 1461.8229 1461.8229 125000 -8027.3598 -8027.3598 -8113.1283 -8113.1283 331.93281 331.93281 23626.045 23626.045 -1129.7843 -1129.7843 Loop time of 12.6823 on 1 procs for 1000 steps with 2000 atoms Performance: 6.813 ns/day, 3.523 hours/ns, 78.850 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.533 | 12.533 | 12.533 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.095021 | 0.095021 | 0.095021 | 0.0 | 0.75 Other | | 0.01557 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137268 ave 137268 max 137268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137268 Ave neighs/atom = 68.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751704999705, Press = 0.119931409361659 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8027.3598 -8027.3598 -8113.1283 -8113.1283 331.93281 331.93281 23626.045 23626.045 -1129.7843 -1129.7843 126000 -8029.9054 -8029.9054 -8116.5931 -8116.5931 335.49029 335.49029 23604.703 23604.703 746.69375 746.69375 Loop time of 11.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 7.217 ns/day, 3.325 hours/ns, 83.533 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.693 | 11.693 | 11.693 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078102 | 0.078102 | 0.078102 | 0.0 | 0.65 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18407 | 0.18407 | 0.18407 | 0.0 | 1.54 Other | | 0.01559 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137253 ave 137253 max 137253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137253 Ave neighs/atom = 68.6265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752286270423, Press = -0.132875927701291 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8029.9054 -8029.9054 -8116.5931 -8116.5931 335.49029 335.49029 23604.703 23604.703 746.69375 746.69375 127000 -8028.5868 -8028.5868 -8117.7947 -8117.7947 345.24408 345.24408 23623.361 23623.361 -801.6197 -801.6197 Loop time of 11.8603 on 1 procs for 1000 steps with 2000 atoms Performance: 7.285 ns/day, 3.295 hours/ns, 84.315 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.63 | 11.63 | 11.63 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059895 | 0.059895 | 0.059895 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 1.31 Other | | 0.01548 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 68.6585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782923198311, Press = 0.661356872911455 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8028.5868 -8028.5868 -8117.7947 -8117.7947 345.24408 345.24408 23623.361 23623.361 -801.6197 -801.6197 128000 -8030.0757 -8030.0757 -8116.732 -8116.732 335.36913 335.36913 23613.119 23613.119 -80.104245 -80.104245 Loop time of 12.5754 on 1 procs for 1000 steps with 2000 atoms Performance: 6.871 ns/day, 3.493 hours/ns, 79.520 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.385 | 12.385 | 12.385 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040419 | 0.040419 | 0.040419 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13503 | 0.13503 | 0.13503 | 0.0 | 1.07 Other | | 0.01528 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 68.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78122249269, Press = -0.844375978726282 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8030.0757 -8030.0757 -8116.732 -8116.732 335.36913 335.36913 23613.119 23613.119 -80.104245 -80.104245 129000 -8030.0206 -8030.0206 -8115.6855 -8115.6855 331.53182 331.53182 23600.228 23600.228 1053.0125 1053.0125 Loop time of 14.2095 on 1 procs for 1000 steps with 2000 atoms Performance: 6.080 ns/day, 3.947 hours/ns, 70.376 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.951 | 13.951 | 13.951 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040312 | 0.040312 | 0.040312 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17854 | 0.17854 | 0.17854 | 0.0 | 1.26 Other | | 0.03979 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137240 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777214736324, Press = 0.675529644903906 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8030.0206 -8030.0206 -8115.6855 -8115.6855 331.53182 331.53182 23600.228 23600.228 1053.0125 1053.0125 130000 -8030.3816 -8030.3816 -8117.3039 -8117.3039 336.39836 336.39836 23624.752 23624.752 -1209.1918 -1209.1918 Loop time of 12.1094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.135 ns/day, 3.364 hours/ns, 82.581 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.858 | 11.858 | 11.858 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058674 | 0.058674 | 0.058674 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15661 | 0.15661 | 0.15661 | 0.0 | 1.29 Other | | 0.03589 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137320 ave 137320 max 137320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137320 Ave neighs/atom = 68.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755122136762, Press = -0.264940658267111 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8030.3816 -8030.3816 -8117.3039 -8117.3039 336.39836 336.39836 23624.752 23624.752 -1209.1918 -1209.1918 131000 -8027.6344 -8027.6344 -8113.569 -8113.569 332.57577 332.57577 23597.775 23597.775 1406.7645 1406.7645 Loop time of 11.894 on 1 procs for 1000 steps with 2000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.076 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.744 | 11.744 | 11.744 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.095279 | 0.095279 | 0.095279 | 0.0 | 0.80 Other | | 0.01545 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137205 ave 137205 max 137205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137205 Ave neighs/atom = 68.6025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771303764556, Press = 0.269893903632818 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8027.6344 -8027.6344 -8113.569 -8113.569 332.57577 332.57577 23597.775 23597.775 1406.7645 1406.7645 132000 -8026.6301 -8026.6301 -8113.3697 -8113.3697 335.69146 335.69146 23643.314 23643.314 -2805.8007 -2805.8007 Loop time of 13.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 6.541 ns/day, 3.669 hours/ns, 75.708 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099015 | 0.099015 | 0.099015 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13905 | 0.13905 | 0.13905 | 0.0 | 1.05 Other | | 0.05675 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137361 ave 137361 max 137361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137361 Ave neighs/atom = 68.6805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779021931496, Press = -0.174693784116657 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8026.6301 -8026.6301 -8113.3697 -8113.3697 335.69146 335.69146 23643.314 23643.314 -2805.8007 -2805.8007 133000 -8029.277 -8029.277 -8117.1217 -8117.1217 339.96816 339.96816 23540.912 23540.912 6564.441 6564.441 Loop time of 12.7187 on 1 procs for 1000 steps with 2000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.624 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.475 | 12.475 | 12.475 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059319 | 0.059319 | 0.059319 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.01 Other | | 0.05603 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137250 ave 137250 max 137250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137250 Ave neighs/atom = 68.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80751862212, Press = 0.11061629146598 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8029.277 -8029.277 -8117.1217 -8117.1217 339.96816 339.96816 23540.912 23540.912 6564.441 6564.441 134000 -8028.3838 -8028.3838 -8115.5272 -8115.5272 337.25394 337.25394 23645.034 23645.034 -2865.0088 -2865.0088 Loop time of 10.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 8.568 ns/day, 2.801 hours/ns, 99.168 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9291 | 9.9291 | 9.9291 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.098561 | 0.098561 | 0.098561 | 0.0 | 0.98 Other | | 0.01595 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137439 ave 137439 max 137439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137439 Ave neighs/atom = 68.7195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811184908192, Press = 0.352857632186591 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8028.3838 -8028.3838 -8115.5272 -8115.5272 337.25394 337.25394 23645.034 23645.034 -2865.0088 -2865.0088 135000 -8030.2609 -8030.2609 -8117.3356 -8117.3356 336.98825 336.98825 23596.488 23596.488 1392.2123 1392.2123 Loop time of 14.5795 on 1 procs for 1000 steps with 2000 atoms Performance: 5.926 ns/day, 4.050 hours/ns, 68.589 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.392 | 14.392 | 14.392 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057723 | 0.057723 | 0.057723 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.79 Other | | 0.01499 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137228 ave 137228 max 137228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137228 Ave neighs/atom = 68.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810201662891, Press = -0.190980916514541 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8030.2609 -8030.2609 -8117.3356 -8117.3356 336.98825 336.98825 23596.488 23596.488 1392.2123 1392.2123 136000 -8026.9032 -8026.9032 -8114.6536 -8114.6536 339.60304 339.60304 23623.397 23623.397 -891.39135 -891.39135 Loop time of 21.5003 on 1 procs for 1000 steps with 2000 atoms Performance: 4.019 ns/day, 5.972 hours/ns, 46.511 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 | 21.176 | 21.176 | 21.176 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076638 | 0.076638 | 0.076638 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1937 | 0.1937 | 0.1937 | 0.0 | 0.90 Other | | 0.05438 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137285 ave 137285 max 137285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137285 Ave neighs/atom = 68.6425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810256067522, Press = 0.440495896016665 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8026.9032 -8026.9032 -8114.6536 -8114.6536 339.60304 339.60304 23623.397 23623.397 -891.39135 -891.39135 137000 -8032.1606 -8032.1606 -8116.2026 -8116.2026 325.25132 325.25132 23606.515 23606.515 443.89545 443.89545 Loop time of 21.8289 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.811 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.468 | 21.468 | 21.468 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04698 | 0.04698 | 0.04698 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23887 | 0.23887 | 0.23887 | 0.0 | 1.09 Other | | 0.07458 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137289 ave 137289 max 137289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137289 Ave neighs/atom = 68.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812806523615, Press = -0.318568087273875 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8032.1606 -8032.1606 -8116.2026 -8116.2026 325.25132 325.25132 23606.515 23606.515 443.89545 443.89545 138000 -8028.2623 -8028.2623 -8114.2113 -8114.2113 332.63165 332.63165 23607.788 23607.788 430.20986 430.20986 Loop time of 22.9792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.760 ns/day, 6.383 hours/ns, 43.518 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 | 22.544 | 22.544 | 22.544 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19754 | 0.19754 | 0.19754 | 0.0 | 0.86 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18332 | 0.18332 | 0.18332 | 0.0 | 0.80 Other | | 0.05459 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137258 ave 137258 max 137258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137258 Ave neighs/atom = 68.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803565670047, Press = 0.750042794174615 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8028.2623 -8028.2623 -8114.2113 -8114.2113 332.63165 332.63165 23607.788 23607.788 430.20986 430.20986 139000 -8031.5164 -8031.5164 -8116.7611 -8116.7611 329.90558 329.90558 23637.943 23637.943 -2350.6048 -2350.6048 Loop time of 22.4721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.242 hours/ns, 44.500 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 | 22.113 | 22.113 | 22.113 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097449 | 0.097449 | 0.097449 | 0.0 | 0.43 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24704 | 0.24704 | 0.24704 | 0.0 | 1.10 Other | | 0.01497 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 68.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784722542813, Press = -0.784308263547161 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8031.5164 -8031.5164 -8116.7611 -8116.7611 329.90558 329.90558 23637.943 23637.943 -2350.6048 -2350.6048 140000 -8029.9931 -8029.9931 -8115.4052 -8115.4052 330.55348 330.55348 23587.839 23587.839 2151.0064 2151.0064 Loop time of 20.3358 on 1 procs for 1000 steps with 2000 atoms Performance: 4.249 ns/day, 5.649 hours/ns, 49.174 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.992 | 19.992 | 19.992 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056284 | 0.056284 | 0.056284 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27307 | 0.27307 | 0.27307 | 0.0 | 1.34 Other | | 0.01441 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137139 ave 137139 max 137139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137139 Ave neighs/atom = 68.5695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801229798682, Press = 0.527268688258928 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8029.9931 -8029.9931 -8115.4052 -8115.4052 330.55348 330.55348 23587.839 23587.839 2151.0064 2151.0064 141000 -8025.2561 -8025.2561 -8114.3432 -8114.3432 344.7761 344.7761 23630.951 23630.951 -1499.6755 -1499.6755 Loop time of 21.9577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.542 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 | 21.645 | 21.645 | 21.645 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056008 | 0.056008 | 0.056008 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24156 | 0.24156 | 0.24156 | 0.0 | 1.10 Other | | 0.01488 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137363 ave 137363 max 137363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137363 Ave neighs/atom = 68.6815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818979006222, Press = 0.0443367181428621 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8025.2561 -8025.2561 -8114.3432 -8114.3432 344.7761 344.7761 23630.951 23630.951 -1499.6755 -1499.6755 142000 -8031.22 -8031.22 -8116.4218 -8116.4218 329.73981 329.73981 23589.287 23589.287 1914.3708 1914.3708 Loop time of 21.8991 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.083 hours/ns, 45.664 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 | 21.552 | 21.552 | 21.552 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09872 | 0.09872 | 0.09872 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23378 | 0.23378 | 0.23378 | 0.0 | 1.07 Other | | 0.01421 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838892420646, Press = 0.141783953147551 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8031.22 -8031.22 -8116.4218 -8116.4218 329.73981 329.73981 23589.287 23589.287 1914.3708 1914.3708 143000 -8032.0606 -8032.0606 -8118.2141 -8118.2141 333.42287 333.42287 23636.816 23636.816 -2315.8831 -2315.8831 Loop time of 26.1166 on 1 procs for 1000 steps with 2000 atoms Performance: 3.308 ns/day, 7.255 hours/ns, 38.290 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 | 25.582 | 25.582 | 25.582 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11704 | 0.11704 | 0.11704 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.36313 | 0.36313 | 0.36313 | 0.0 | 1.39 Other | | 0.05454 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137387 ave 137387 max 137387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137387 Ave neighs/atom = 68.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846119689128, Press = 0.276853882114554 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8032.0606 -8032.0606 -8118.2141 -8118.2141 333.42287 333.42287 23636.816 23636.816 -2315.8831 -2315.8831 144000 -8029.0152 -8029.0152 -8113.6929 -8113.6929 327.71181 327.71181 23584.738 23584.738 2458.3938 2458.3938 Loop time of 25.9662 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.512 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 | 25.594 | 25.594 | 25.594 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12299 | 0.12299 | 0.12299 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21455 | 0.21455 | 0.21455 | 0.0 | 0.83 Other | | 0.03432 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398 ave 5398 max 5398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 68.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825990553229, Press = -0.249910870166679 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8029.0152 -8029.0152 -8113.6929 -8113.6929 327.71181 327.71181 23584.738 23584.738 2458.3938 2458.3938 145000 -8033.3042 -8033.3042 -8117.5591 -8117.5591 326.07518 326.07518 23640.027 23640.027 -2578.2769 -2578.2769 Loop time of 26.8846 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.196 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 | 26.48 | 26.48 | 26.48 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2534 | 0.2534 | 0.2534 | 0.0 | 0.94 Other | | 0.03449 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137466 ave 137466 max 137466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137466 Ave neighs/atom = 68.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818094014237, Press = 1.18601061701417 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8033.3042 -8033.3042 -8117.5591 -8117.5591 326.07518 326.07518 23640.027 23640.027 -2578.2769 -2578.2769 146000 -8029.3196 -8029.3196 -8115.8354 -8115.8354 334.82515 334.82515 23611.288 23611.288 107.874 107.874 Loop time of 25.5574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.128 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.211 | 25.211 | 25.211 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037957 | 0.037957 | 0.037957 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29377 | 0.29377 | 0.29377 | 0.0 | 1.15 Other | | 0.01457 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137127 ave 137127 max 137127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137127 Ave neighs/atom = 68.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829814192929, Press = -0.453573859851336 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8029.3196 -8029.3196 -8115.8354 -8115.8354 334.82515 334.82515 23611.288 23611.288 107.874 107.874 147000 -8027.6386 -8027.6386 -8116.9807 -8116.9807 345.7632 345.7632 23607.962 23607.962 240.67702 240.67702 Loop time of 25.7706 on 1 procs for 1000 steps with 2000 atoms Performance: 3.353 ns/day, 7.159 hours/ns, 38.804 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.404 | 25.404 | 25.404 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098163 | 0.098163 | 0.098163 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25361 | 0.25361 | 0.25361 | 0.0 | 0.98 Other | | 0.01484 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 68.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840774506825, Press = 0.572109217280738 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8027.6386 -8027.6386 -8116.9807 -8116.9807 345.7632 345.7632 23607.962 23607.962 240.67702 240.67702 148000 -8028.9991 -8028.9991 -8115.0411 -8115.0411 332.99123 332.99123 23623.878 23623.878 -1005.7745 -1005.7745 Loop time of 25.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 3.425 ns/day, 7.006 hours/ns, 39.647 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.668 | 24.668 | 24.668 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052911 | 0.052911 | 0.052911 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44724 | 0.44724 | 0.44724 | 0.0 | 1.77 Other | | 0.05461 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137272 ave 137272 max 137272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137272 Ave neighs/atom = 68.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865442363095, Press = -0.148086513490976 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8028.9991 -8028.9991 -8115.0411 -8115.0411 332.99123 332.99123 23623.878 23623.878 -1005.7745 -1005.7745 149000 -8026.8815 -8026.8815 -8114.8173 -8114.8173 340.3209 340.3209 23592.398 23592.398 1867.866 1867.866 Loop time of 31.1704 on 1 procs for 1000 steps with 2000 atoms Performance: 2.772 ns/day, 8.658 hours/ns, 32.082 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.612 | 30.612 | 30.612 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35101 | 0.35101 | 0.35101 | 0.0 | 1.13 Other | | 0.06042 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 68.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871968898557, Press = 0.452763959234166 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8026.8815 -8026.8815 -8114.8173 -8114.8173 340.3209 340.3209 23592.398 23592.398 1867.866 1867.866 150000 -8029.668 -8029.668 -8115.3225 -8115.3225 331.49192 331.49192 23659.492 23659.492 -4327.5407 -4327.5407 Loop time of 33.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.192 hours/ns, 30.220 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.467 | 32.467 | 32.467 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15638 | 0.15638 | 0.15638 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.38395 | 0.38395 | 0.38395 | 0.0 | 1.16 Other | | 0.08421 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 68.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874108088656, Press = -0.113290264365108 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8029.668 -8029.668 -8115.3225 -8115.3225 331.49192 331.49192 23659.492 23659.492 -4327.5407 -4327.5407 151000 -8027.8665 -8027.8665 -8115.1811 -8115.1811 337.91649 337.91649 23555.523 23555.523 5121.6209 5121.6209 Loop time of 34.1406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.531 ns/day, 9.483 hours/ns, 29.291 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.688 | 33.688 | 33.688 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095945 | 0.095945 | 0.095945 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29191 | 0.29191 | 0.29191 | 0.0 | 0.86 Other | | 0.06419 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137179 ave 137179 max 137179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137179 Ave neighs/atom = 68.5895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882934252943, Press = 0.223286015960022 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8027.8665 -8027.8665 -8115.1811 -8115.1811 337.91649 337.91649 23555.523 23555.523 5121.6209 5121.6209 152000 -8026.4503 -8026.4503 -8115.0648 -8115.0648 342.94703 342.94703 23634.24 23634.24 -1849.81 -1849.81 Loop time of 32.4914 on 1 procs for 1000 steps with 2000 atoms Performance: 2.659 ns/day, 9.025 hours/ns, 30.777 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.868 | 31.868 | 31.868 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.43299 | 0.43299 | 0.43299 | 0.0 | 1.33 Other | | 0.04452 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 68.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892261152161, Press = 0.370137921679986 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8026.4503 -8026.4503 -8115.0648 -8115.0648 342.94703 342.94703 23634.24 23634.24 -1849.81 -1849.81 153000 -8030.7123 -8030.7123 -8116.2482 -8116.2482 331.03264 331.03264 23599.727 23599.727 988.86242 988.86242 Loop time of 33.7024 on 1 procs for 1000 steps with 2000 atoms Performance: 2.564 ns/day, 9.362 hours/ns, 29.671 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.252 | 33.252 | 33.252 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16779 | 0.16779 | 0.16779 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23747 | 0.23747 | 0.23747 | 0.0 | 0.70 Other | | 0.04472 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913727165578, Press = 0.0117088093171611 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8030.7123 -8030.7123 -8116.2482 -8116.2482 331.03264 331.03264 23599.727 23599.727 988.86242 988.86242 154000 -8026.4578 -8026.4578 -8113.3798 -8113.3798 336.39713 336.39713 23627.9 23627.9 -1295.8095 -1295.8095 Loop time of 33.019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.617 ns/day, 9.172 hours/ns, 30.286 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.215 | 32.215 | 32.215 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.59978 | 0.59978 | 0.59978 | 0.0 | 1.82 Other | | 0.05515 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137369 ave 137369 max 137369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137369 Ave neighs/atom = 68.6845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929009545805, Press = 0.493395176184798 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8026.4578 -8026.4578 -8113.3798 -8113.3798 336.39713 336.39713 23627.9 23627.9 -1295.8095 -1295.8095 155000 -8031.0694 -8031.0694 -8116.8272 -8116.8272 331.89156 331.89156 23605.273 23605.273 542.60286 542.60286 Loop time of 31.8267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.841 hours/ns, 31.420 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.361 | 31.361 | 31.361 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21745 | 0.21745 | 0.21745 | 0.0 | 0.68 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.23403 | 0.23403 | 0.23403 | 0.0 | 0.74 Other | | 0.01447 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137219 ave 137219 max 137219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137219 Ave neighs/atom = 68.6095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935279556877, Press = -0.339022464988039 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8031.0694 -8031.0694 -8116.8272 -8116.8272 331.89156 331.89156 23605.273 23605.273 542.60286 542.60286 156000 -8026.9911 -8026.9911 -8113.7808 -8113.7808 335.88518 335.88518 23607.53 23607.53 583.46158 583.46158 Loop time of 31.6393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.606 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.161 | 31.161 | 31.161 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14665 | 0.14665 | 0.14665 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25661 | 0.25661 | 0.25661 | 0.0 | 0.81 Other | | 0.07469 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137286 ave 137286 max 137286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137286 Ave neighs/atom = 68.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938928175965, Press = 1.07783943683468 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8026.9911 -8026.9911 -8113.7808 -8113.7808 335.88518 335.88518 23607.53 23607.53 583.46158 583.46158 157000 -8028.1412 -8028.1412 -8114.3411 -8114.3411 333.60243 333.60243 23627.87 23627.87 -1250.7449 -1250.7449 Loop time of 30.9788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.280 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.505 | 30.505 | 30.505 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13614 | 0.13614 | 0.13614 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2935 | 0.2935 | 0.2935 | 0.0 | 0.95 Other | | 0.04444 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137364 ave 137364 max 137364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137364 Ave neighs/atom = 68.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940862953614, Press = -0.24714781466817 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8028.1412 -8028.1412 -8114.3411 -8114.3411 333.60243 333.60243 23627.87 23627.87 -1250.7449 -1250.7449 158000 -8029.7742 -8029.7742 -8115.6242 -8115.6242 332.24843 332.24843 23599.355 23599.355 1102.971 1102.971 Loop time of 29.7678 on 1 procs for 1000 steps with 2000 atoms Performance: 2.902 ns/day, 8.269 hours/ns, 33.593 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.432 | 29.432 | 29.432 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19446 | 0.19446 | 0.19446 | 0.0 | 0.65 Other | | 0.03468 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 68.6155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963890369825, Press = 0.413751940901835 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8029.7742 -8029.7742 -8115.6242 -8115.6242 332.24843 332.24843 23599.355 23599.355 1102.971 1102.971 159000 -8025.718 -8025.718 -8113.0459 -8113.0459 337.96804 337.96804 23626.124 23626.124 -1090.0981 -1090.0981 Loop time of 30.879 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.577 hours/ns, 32.384 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17689 | 0.17689 | 0.17689 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27412 | 0.27412 | 0.27412 | 0.0 | 0.89 Other | | 0.01465 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 68.6605 Neighbor list builds = 0 Dangerous builds = 0 23612.8699942171 LAMMPS calculation completed = 0.249973475534323 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8050.7505 -8050.7505 -8127.3831 -8127.3831 296.57615 296.57615 23596.344 23596.344 643.34037 643.34037 160000 -8048.3767 -8048.3767 -8125.7913 -8125.7913 299.60255 299.60255 23582.176 23582.176 2022.556 2022.556 Loop time of 30.2009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.112 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.767 | 29.767 | 29.767 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066224 | 0.066224 | 0.066224 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31302 | 0.31302 | 0.31302 | 0.0 | 1.04 Other | | 0.05428 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137022 ave 137022 max 137022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137022 Ave neighs/atom = 68.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890428266613, Press = 0.205168974326101 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8048.3767 -8048.3767 -8125.7913 -8125.7913 299.60255 299.60255 23582.176 23582.176 2022.556 2022.556 161000 -8050.6093 -8050.6093 -8126.6274 -8126.6274 294.19787 294.19787 23569.889 23569.889 3043.5064 3043.5064 Loop time of 29.1277 on 1 procs for 1000 steps with 2000 atoms Performance: 2.966 ns/day, 8.091 hours/ns, 34.332 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.515 | 28.515 | 28.515 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17671 | 0.17671 | 0.17671 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37213 | 0.37213 | 0.37213 | 0.0 | 1.28 Other | | 0.06394 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137150 ave 137150 max 137150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137150 Ave neighs/atom = 68.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891381777293, Press = -0.0667869602869462 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8050.6093 -8050.6093 -8126.6274 -8126.6274 294.19787 294.19787 23569.889 23569.889 3043.5064 3043.5064 162000 -8046.0123 -8046.0123 -8122.732 -8122.732 296.91332 296.91332 23595.752 23595.752 816.57293 816.57293 Loop time of 27.2998 on 1 procs for 1000 steps with 2000 atoms Performance: 3.165 ns/day, 7.583 hours/ns, 36.630 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.831 | 26.831 | 26.831 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13813 | 0.13813 | 0.13813 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29637 | 0.29637 | 0.29637 | 0.0 | 1.09 Other | | 0.03402 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 68.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90009336332, Press = -0.342521845548733 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8046.0123 -8046.0123 -8122.732 -8122.732 296.91332 296.91332 23595.752 23595.752 816.57293 816.57293 163000 -8050.5438 -8050.5438 -8127.5558 -8127.5558 298.04427 298.04427 23615.382 23615.382 -1172.0312 -1172.0312 Loop time of 26.2077 on 1 procs for 1000 steps with 2000 atoms Performance: 3.297 ns/day, 7.280 hours/ns, 38.157 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 | 25.845 | 25.845 | 25.845 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19352 | 0.19352 | 0.19352 | 0.0 | 0.74 Other | | 0.0524 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 68.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915694963196, Press = -0.224945697949195 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8050.5438 -8050.5438 -8127.5558 -8127.5558 298.04427 298.04427 23615.382 23615.382 -1172.0312 -1172.0312 164000 -8049.4734 -8049.4734 -8126.5077 -8126.5077 298.13043 298.13043 23615.972 23615.972 -1131.6448 -1131.6448 Loop time of 28.8412 on 1 procs for 1000 steps with 2000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.673 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 | 28.348 | 28.348 | 28.348 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17899 | 0.17899 | 0.17899 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25938 | 0.25938 | 0.25938 | 0.0 | 0.90 Other | | 0.05452 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918549336118, Press = 0.0251149014664357 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8049.4734 -8049.4734 -8126.5077 -8126.5077 298.13043 298.13043 23615.972 23615.972 -1131.6448 -1131.6448 165000 -8053.6278 -8053.6278 -8126.4859 -8126.4859 281.96862 281.96862 23609.791 23609.791 -695.87006 -695.87006 Loop time of 26.7265 on 1 procs for 1000 steps with 2000 atoms Performance: 3.233 ns/day, 7.424 hours/ns, 37.416 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.25 | 26.25 | 26.25 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097855 | 0.097855 | 0.097855 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36354 | 0.36354 | 0.36354 | 0.0 | 1.36 Other | | 0.01496 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136977 ave 136977 max 136977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136977 Ave neighs/atom = 68.4885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912084855127, Press = 0.115977105022048 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8053.6278 -8053.6278 -8126.4859 -8126.4859 281.96862 281.96862 23609.791 23609.791 -695.87006 -695.87006 166000 -8050.2885 -8050.2885 -8126.0714 -8126.0714 293.28743 293.28743 23606.343 23606.343 -322.06363 -322.06363 Loop time of 23.6723 on 1 procs for 1000 steps with 2000 atoms Performance: 3.650 ns/day, 6.576 hours/ns, 42.243 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 | 23.355 | 23.355 | 23.355 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036224 | 0.036224 | 0.036224 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24694 | 0.24694 | 0.24694 | 0.0 | 1.04 Other | | 0.03397 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137031 ave 137031 max 137031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137031 Ave neighs/atom = 68.5155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921024295015, Press = 0.216722186801472 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8050.2885 -8050.2885 -8126.0714 -8126.0714 293.28743 293.28743 23606.343 23606.343 -322.06363 -322.06363 167000 -8048.0042 -8048.0042 -8124.5881 -8124.5881 296.38735 296.38735 23593.415 23593.415 939.84577 939.84577 Loop time of 22.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 3.760 ns/day, 6.382 hours/ns, 43.523 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 | 22.631 | 22.631 | 22.631 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21602 | 0.21602 | 0.21602 | 0.0 | 0.94 Other | | 0.01489 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137079 ave 137079 max 137079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137079 Ave neighs/atom = 68.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930661293625, Press = 0.218323405660237 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8048.0042 -8048.0042 -8124.5881 -8124.5881 296.38735 296.38735 23593.415 23593.415 939.84577 939.84577 168000 -8051.522 -8051.522 -8126.5296 -8126.5296 290.28703 290.28703 23579.711 23579.711 2101.7522 2101.7522 Loop time of 25.5076 on 1 procs for 1000 steps with 2000 atoms Performance: 3.387 ns/day, 7.085 hours/ns, 39.204 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 | 25.102 | 25.102 | 25.102 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24278 | 0.24278 | 0.24278 | 0.0 | 0.95 Other | | 0.04451 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137099 ave 137099 max 137099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137099 Ave neighs/atom = 68.5495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948445610794, Press = 0.11181394320833 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8051.522 -8051.522 -8126.5296 -8126.5296 290.28703 290.28703 23579.711 23579.711 2101.7522 2101.7522 169000 -8048.5193 -8048.5193 -8125.5053 -8125.5053 297.94362 297.94362 23585.448 23585.448 1663.2242 1663.2242 Loop time of 24.1609 on 1 procs for 1000 steps with 2000 atoms Performance: 3.576 ns/day, 6.711 hours/ns, 41.389 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.697 | 23.697 | 23.697 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25135 | 0.25135 | 0.25135 | 0.0 | 1.04 Other | | 0.05361 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137078 ave 137078 max 137078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137078 Ave neighs/atom = 68.539 Neighbor list builds = 0 Dangerous builds = 0 23603.7724060864 LAMMPS calculation completed