LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 Created orthogonal box = (0 0 0) to (35.2401 35.2401 35.2401) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000475883 secs Initial system volume: 43763.4533550221 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17970.383 -17970.383 -18111.578 -18111.578 273.15 273.15 43763.453 43763.453 3446.0812 3446.0812 1000 -17816.488 -17816.488 -17959.416 -17959.416 276.504 276.504 44221.883 44221.883 -117.00454 -117.00454 Loop time of 36.5485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.364 ns/day, 10.152 hours/ns, 27.361 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.904 | 35.904 | 35.904 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.53 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.38969 | 0.38969 | 0.38969 | 0.0 | 1.07 Other | | 0.06142 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17816.488 -17816.488 -17959.416 -17959.416 276.504 276.504 44221.883 44221.883 -117.00454 -117.00454 2000 -17827.802 -17827.802 -17963.686 -17963.686 262.87673 262.87673 44223.704 44223.704 -811.82888 -811.82888 Loop time of 35.6505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.903 hours/ns, 28.050 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.03 | 35.03 | 35.03 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48614 | 0.48614 | 0.48614 | 0.0 | 1.36 Other | | 0.0216 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697402 ave 697402 max 697402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697402 Ave neighs/atom = 174.351 Neighbor list builds = 0 Dangrous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17848.686 -17848.686 -17975.799 -17975.799 245.90952 245.90952 44154.141 44154.141 500.1725 500.1725 3000 -17845.957 -17845.957 -17979.174 -17979.174 257.71817 257.71817 44167.51 44167.51 -273.25826 -273.25826 Loop time of 35.5604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.121 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 | 34.963 | 34.963 | 34.963 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41147 | 0.41147 | 0.41147 | 0.0 | 1.16 Other | | 0.06224 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699566 ave 699566 max 699566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699566 Ave neighs/atom = 174.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17845.957 -17845.957 -17979.174 -17979.174 257.71817 257.71817 44167.51 44167.51 -273.25826 -273.25826 4000 -17846.243 -17846.243 -17978.235 -17978.235 255.34815 255.34815 44180.665 44180.665 -667.31406 -667.31406 Loop time of 34.159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.529 ns/day, 9.489 hours/ns, 29.275 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.533 | 33.533 | 33.533 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 0.42 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4408 | 0.4408 | 0.4408 | 0.0 | 1.29 Other | | 0.04169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699388 ave 699388 max 699388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699388 Ave neighs/atom = 174.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17846.243 -17846.243 -17978.235 -17978.235 255.34815 255.34815 44180.665 44180.665 -667.31406 -667.31406 5000 -17848.174 -17848.174 -17979.967 -17979.967 254.96332 254.96332 44142.305 44142.305 685.91469 685.91469 Loop time of 32.9648 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.157 hours/ns, 30.335 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 | 32.49 | 32.49 | 32.49 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073816 | 0.073816 | 0.073816 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3797 | 0.3797 | 0.3797 | 0.0 | 1.15 Other | | 0.02162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699316 ave 699316 max 699316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699316 Ave neighs/atom = 174.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.858479951567, Press = -389.392938569954 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17848.174 -17848.174 -17979.967 -17979.967 254.96332 254.96332 44142.305 44142.305 685.91469 685.91469 6000 -17844.883 -17844.883 -17976.177 -17976.177 253.99765 253.99765 44206.324 44206.324 -1564.3212 -1564.3212 Loop time of 32.3325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.981 hours/ns, 30.929 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.752 | 31.752 | 31.752 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36545 | 0.36545 | 0.36545 | 0.0 | 1.13 Other | | 0.08159 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699460 ave 699460 max 699460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699460 Ave neighs/atom = 174.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.676296336094, Press = 8.74829750455406 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17844.883 -17844.883 -17976.177 -17976.177 253.99765 253.99765 44206.324 44206.324 -1564.3212 -1564.3212 7000 -17848.861 -17848.861 -17978.308 -17978.308 250.42328 250.42328 44131.948 44131.948 1247.4646 1247.4646 Loop time of 31.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.834 hours/ns, 31.444 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.169 | 31.169 | 31.169 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18802 | 0.18802 | 0.18802 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38441 | 0.38441 | 0.38441 | 0.0 | 1.21 Other | | 0.06151 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 FullNghs: 697670 ave 697670 max 697670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697670 Ave neighs/atom = 174.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000026210523, Press = -14.235780301341 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17827.785 -17827.785 -17965.101 -17965.101 265.64773 265.64773 44200.362 44200.362 61.287229 61.287229 8000 -17822.988 -17822.988 -17963.419 -17963.419 271.67304 271.67304 44141.438 44141.438 2617.0818 2617.0818 Loop time of 32.841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.631 ns/day, 9.123 hours/ns, 30.450 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.281 | 32.281 | 32.281 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17352 | 0.17352 | 0.17352 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36478 | 0.36478 | 0.36478 | 0.0 | 1.11 Other | | 0.02146 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697744 ave 697744 max 697744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697744 Ave neighs/atom = 174.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997643688646, Press = 8.81389743064088 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17822.988 -17822.988 -17963.419 -17963.419 271.67304 271.67304 44141.438 44141.438 2617.0818 2617.0818 9000 -17825.69 -17825.69 -17966.585 -17966.585 272.57187 272.57187 44189.939 44189.939 393.78959 393.78959 Loop time of 32.4552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.015 hours/ns, 30.812 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 | 31.987 | 31.987 | 31.987 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071567 | 0.071567 | 0.071567 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35572 | 0.35572 | 0.35572 | 0.0 | 1.10 Other | | 0.04133 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698390 ave 698390 max 698390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698390 Ave neighs/atom = 174.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023826914575, Press = 17.760782013666 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17825.69 -17825.69 -17966.585 -17966.585 272.57187 272.57187 44189.939 44189.939 393.78959 393.78959 10000 -17826.515 -17826.515 -17965.823 -17965.823 269.50017 269.50017 44225.578 44225.578 -996.57161 -996.57161 Loop time of 31.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.851 hours/ns, 31.384 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.224 | 31.224 | 31.224 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.46514 | 0.46514 | 0.46514 | 0.0 | 1.46 Other | | 0.06138 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698166 ave 698166 max 698166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698166 Ave neighs/atom = 174.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185104200463, Press = 2.436071731734 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17826.515 -17826.515 -17965.823 -17965.823 269.50017 269.50017 44225.578 44225.578 -996.57161 -996.57161 11000 -17823.782 -17823.782 -17968.101 -17968.101 279.19536 279.19536 44213.834 44213.834 -668.99333 -668.99333 Loop time of 32.2819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.967 hours/ns, 30.977 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.589 | 31.589 | 31.589 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39836 | 0.39836 | 0.39836 | 0.0 | 1.23 Other | | 0.1115 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697784 ave 697784 max 697784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697784 Ave neighs/atom = 174.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.262091590942, Press = 1.17221353704473 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17823.782 -17823.782 -17968.101 -17968.101 279.19536 279.19536 44213.834 44213.834 -668.99333 -668.99333 12000 -17830.899 -17830.899 -17970.706 -17970.706 270.46578 270.46578 44181.178 44181.178 297.41637 297.41637 Loop time of 32.1055 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.918 hours/ns, 31.147 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.445 | 31.445 | 31.445 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48601 | 0.48601 | 0.48601 | 0.0 | 1.51 Other | | 0.06151 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697872 ave 697872 max 697872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697872 Ave neighs/atom = 174.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.068162805369, Press = 1.75400259975465 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17830.899 -17830.899 -17970.706 -17970.706 270.46578 270.46578 44181.178 44181.178 297.41637 297.41637 13000 -17821.481 -17821.481 -17964.712 -17964.712 277.08956 277.08956 44185.424 44185.424 798.11803 798.11803 Loop time of 33.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.603 ns/day, 9.220 hours/ns, 30.129 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 | 32.662 | 32.662 | 32.662 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33465 | 0.33465 | 0.33465 | 0.0 | 1.01 Other | | 0.04173 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698352 ave 698352 max 698352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698352 Ave neighs/atom = 174.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.013903374225, Press = 4.33344486590452 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17821.481 -17821.481 -17964.712 -17964.712 277.08956 277.08956 44185.424 44185.424 798.11803 798.11803 14000 -17825.746 -17825.746 -17967.113 -17967.113 273.4851 273.4851 44218.131 44218.131 -811.30627 -811.30627 Loop time of 32.7359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.093 hours/ns, 30.548 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.197 | 32.197 | 32.197 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092936 | 0.092936 | 0.092936 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40426 | 0.40426 | 0.40426 | 0.0 | 1.23 Other | | 0.04127 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698470 ave 698470 max 698470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698470 Ave neighs/atom = 174.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975557156731, Press = 5.83292089294929 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17825.746 -17825.746 -17967.113 -17967.113 273.4851 273.4851 44218.131 44218.131 -811.30627 -811.30627 15000 -17824.009 -17824.009 -17967.264 -17967.264 277.13667 277.13667 44251.227 44251.227 -2070.0581 -2070.0581 Loop time of 31.5226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.756 hours/ns, 31.723 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.024 | 31.024 | 31.024 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36485 | 0.36485 | 0.36485 | 0.0 | 1.16 Other | | 0.02112 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698006 ave 698006 max 698006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698006 Ave neighs/atom = 174.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850045816268, Press = -0.923552632748599 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17824.009 -17824.009 -17967.264 -17967.264 277.13667 277.13667 44251.227 44251.227 -2070.0581 -2070.0581 16000 -17828.276 -17828.276 -17969.436 -17969.436 273.08279 273.08279 44182.309 44182.309 383.84218 383.84218 Loop time of 31.8051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.835 hours/ns, 31.442 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 | 31.328 | 31.328 | 31.328 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3313 | 0.3313 | 0.3313 | 0.0 | 1.04 Other | | 0.02124 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697590 ave 697590 max 697590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697590 Ave neighs/atom = 174.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894555544278, Press = -2.09723206886812 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17828.276 -17828.276 -17969.436 -17969.436 273.08279 273.08279 44182.309 44182.309 383.84218 383.84218 17000 -17823.535 -17823.535 -17965.784 -17965.784 275.19116 275.19116 44175.84 44175.84 1061.983 1061.983 Loop time of 32.2787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.677 ns/day, 8.966 hours/ns, 30.980 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.753 | 31.753 | 31.753 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32451 | 0.32451 | 0.32451 | 0.0 | 1.01 Other | | 0.06768 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698438 ave 698438 max 698438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698438 Ave neighs/atom = 174.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842055656559, Press = 2.77180767971804 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17823.535 -17823.535 -17965.784 -17965.784 275.19116 275.19116 44175.84 44175.84 1061.983 1061.983 18000 -17829.477 -17829.477 -17968.199 -17968.199 268.36589 268.36589 44199.297 44199.297 -185.48479 -185.48479 Loop time of 32.7355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.093 hours/ns, 30.548 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.165 | 32.165 | 32.165 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18318 | 0.18318 | 0.18318 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3656 | 0.3656 | 0.3656 | 0.0 | 1.12 Other | | 0.02137 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698038 ave 698038 max 698038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698038 Ave neighs/atom = 174.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737949520312, Press = 3.76756166910796 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17829.477 -17829.477 -17968.199 -17968.199 268.36589 268.36589 44199.297 44199.297 -185.48479 -185.48479 19000 -17826.909 -17826.909 -17968.691 -17968.691 274.28703 274.28703 44214.731 44214.731 -794.06168 -794.06168 Loop time of 32.4934 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.026 hours/ns, 30.775 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 | 31.842 | 31.842 | 31.842 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13508 | 0.13508 | 0.13508 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43443 | 0.43443 | 0.43443 | 0.0 | 1.34 Other | | 0.08178 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698292 ave 698292 max 698292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698292 Ave neighs/atom = 174.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.713129425437, Press = 2.20485502356666 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17826.909 -17826.909 -17968.691 -17968.691 274.28703 274.28703 44214.731 44214.731 -794.06168 -794.06168 20000 -17823.073 -17823.073 -17965.27 -17965.27 275.08901 275.08901 44222.083 44222.083 -743.6072 -743.6072 Loop time of 31.8 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.833 hours/ns, 31.447 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.302 | 31.302 | 31.302 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36399 | 0.36399 | 0.36399 | 0.0 | 1.14 Other | | 0.0211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697870 ave 697870 max 697870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697870 Ave neighs/atom = 174.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.745206672772, Press = 0.99543709966741 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17823.073 -17823.073 -17965.27 -17965.27 275.08901 275.08901 44222.083 44222.083 -743.6072 -743.6072 21000 -17824.906 -17824.906 -17969.318 -17969.318 279.37436 279.37436 44203.795 44203.795 -369.27137 -369.27137 Loop time of 28.3434 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.873 hours/ns, 35.282 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.945 | 27.945 | 27.945 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052473 | 0.052473 | 0.052473 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30434 | 0.30434 | 0.30434 | 0.0 | 1.07 Other | | 0.04134 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697564 ave 697564 max 697564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697564 Ave neighs/atom = 174.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875806049064, Press = 0.535625677880048 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17824.906 -17824.906 -17969.318 -17969.318 279.37436 279.37436 44203.795 44203.795 -369.27137 -369.27137 22000 -17824.062 -17824.062 -17964.103 -17964.103 270.91832 270.91832 44202.556 44202.556 104.55796 104.55796 Loop time of 26.1987 on 1 procs for 1000 steps with 4000 atoms Performance: 3.298 ns/day, 7.277 hours/ns, 38.170 timestep73 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.055 | 28.055 | 28.055 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45579 | 0.45579 | 0.45579 | 0.0 | 1.59 Other | | 0.03141 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695542 ave 695542 max 695542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695542 Ave neighs/atom = 173.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258651368393, Press = -3.49727155675169 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17785.765 -17785.765 -17947.578 -17947.578 313.03796 313.03796 44232.576 44232.576 1185.3594 1185.3594 23000 -17785.072 -17785.072 -17944.343 -17944.343 308.12058 308.12058 44277.57 44277.57 -341.18627 -341.18627 Loop time of 27.0618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.193 ns/day, 7.517 hours/ns, 36.952 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.733 | 26.733 | 26.733 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082829 | 0.082829 | 0.082829 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20467 | 0.20467 | 0.20467 | 0.0 | 0.76 Other | | 0.04131 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695898 ave 695898 max 695898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695898 Ave neighs/atom = 173.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257664867138, Press = -4.21952551212871 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17785.072 -17785.072 -17944.343 -17944.343 308.12058 308.12058 44277.57 44277.57 -341.18627 -341.18627 24000 -17782.283 -17782.283 -17945.301 -17945.301 315.37019 315.37019 44304.065 44304.065 -1339.2914 -1339.2914 Loop time of 29.3791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.161 hours/ns, 34.038 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.791 | 28.791 | 28.791 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092668 | 0.092668 | 0.092668 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45458 | 0.45458 | 0.45458 | 0.0 | 1.55 Other | | 0.04126 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histo 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697782 ave 697782 max 697782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697782 Ave neighs/atom = 174.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038984924033, Press = 1.54760381052428 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17822.935 -17822.935 -17964.746 -17964.746 274.34275 274.34275 44203.24 44203.24 73.675617 73.675617 25000 -17828.061 -17828.061 -17966.886 -17966.886 268.56765 268.56765 44235.63 44235.63 -1548.8757 -1548.8757 Loop time of 28.4342 on 1 procs for 1000 steps with 4000 atoms Performance: 3.039 ns/day, 7.898 hours/ns, 35.169 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.987 | 27.987 | 27.987 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29355 | 0.29355 | 0.29355 | 0.0 | 1.03 Other | | 0.02122 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697948 ave 697948 max 697948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697948 Ave neighs/atom = 174.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000623077812, Press = 1.53109837071251 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17828.061 -17828.061 -17966.886 -17966.886 268.56765 268.56765 44235.63 44235.63 -1548.8757 -1548.8757 26000 -17825.086 -17825.086 -17966.509 -17966.509 273.59394 273.59394 44226.845 44226.845 -1098.0306 -1098.0306 Loop time of 26.5081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.363 hours/ns, 37.724 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.139 | 26.139 | 26.139 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067983 | 0.067983 | 0.067983 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23984 | 0.23984 | 0.23984 | 0.0 | 0.90 Other | | 0.06131 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697974 ave 697974 max 697974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697974 Ave neighs/atom = 174.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.967052454964, Press = -1.62582835524806 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17825.086 -17825.086 -17966.509 -17966.509 273.59394 273.59394 44226.845 44226.845 -1098.0306 -1098.0306 27000 -17822.259 -17822.259 -17964.707 -17964.707 275.57439 275.57439 44173.535 44173.535 1282.0497 1282.0497 Loop time of 26.7077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.442 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 | 26.291 | 26.291 | 26.291 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07205 | 0.07205 | 0.07205 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32335 | 0.32335 | 0.32335 | 0.0 | 1.21 Other | | 0.02113 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697740 ave 697740 max 697740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697740 Ave neighs/atom = 174.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928421588049, Press = -0.371305411856618 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17822.259 -17822.259 -17964.707 -17964.707 275.57439 275.57439 44173.535 44173.535 1282.0497 1282.0497 28000 -17825.742 -17825.742 -17966.925 -17966.925 273.1298 273.1298 44176.129 44176.129 924.15872 924.15872 Loop time of 26.6425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.401 hours/ns, 37.534 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 | 26.216 | 26.216 | 26.216 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052258 | 0.052258 | 0.052258 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35271 | 0.35271 | 0.35271 | 0.0 | 1.32 Other | | 0.02137 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698214 ave 698214 max 698214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698214 Ave neighs/atom = 174.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930036193106, Press = 2.06130485958336 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17825.742 -17825.742 -17966.925 -17966.925 273.1298 273.1298 44176.129 44176.129 924.15872 924.15872 29000 -17823.146 -17823.146 -17965.61 -17965.61 275.6065 275.6065 44222.821 44222.821 -837.54799 -837.54799 Loop time of 26.946 on 1 procs for 1000 steps with 4000 atoms Performance: 3.206 ns/day, 7.485 hours/ns, 37.111 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 | 26.446 | 26.446 | 26.446 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092876 | 0.092876 | 0.092876 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | | 0.0 | 0.00 Modify | 0.38434 | 0.38434 | 0.38434 | 0.0 | 1.45 Other | | 0.03132 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694814 ave 694814 max 694814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694814 Ave neighs/atom = 173.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775112041496, Press = 1.74758671501424 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17763.648 -17763.648 -17936.829 -17936.829 335.02949 335.02949 44329.971 44329.971 -1211.1511 -1211.1511 30000 -17752.111 -17752.111 -17928.726 -17928.726 341.67302 341.67302 44305.412 44305.412 615.8459 615.8459 Loop time of 26.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.371 hours/ns, 37.688 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 | 26.108 | 26.108 | 26.108 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092462 | 0.092462 | 0.092462 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26292 | 0.26292 | 0.26292 | 0.0 | 0.99 Other | | 0.07102 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694078 ave 694078 max 694078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694078 Ave neighs/atom = 173.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834463452367, Press = 0.760489702128234 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17752.111 -17752.111 -17928.726 -17928.726 341.67302 341.67302 44305.412 44305.412 615.8459 615.8459 31000 -17762.158 -17762.158 -17930.602 -17930.602 325.86641 325.86641 44307.705 44307.705 120.97341 120.97341 Loop time of 26.6142 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.393 hours/ns, 37.574 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 | 26.175 | 26.175 | 26.175 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092829 | 0.092829 | 0.092829 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26487 | 0.26487 | 0.26487 | 0.0 | 1.00 Other | | 0.08162 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694056 ave 694056 max 694056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694056 Ave neighs/atom = 173.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892509059345, Press = 0.525824450347609 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17762.158 -17762.158 -17930.602 -17930.602 325.86641 325.86641 44307.705 44307.705 120.97341 120.97341 32000 -17756.516 -17756.516 -17932.66 -17932.66 340.76177 340.76177 44314.984 44314.984 -139.24969 -139.24969 Loop time of 26.5874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.250 ns/day, 7.385 hours/ns, 37.612 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.189 | 26.189 | 26.189 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092724 | 0.092724 | 0.092724 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26466 | 0.26466 | 0.26466 | 0.0 | 1.00 Other | | 0.04131 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694216 ave 694216 max 694216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694216 Ave neighs/atom = 173.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978145830156, Press = 0.263733716444152 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17756.516 -17756.516 -17932.66 -17932.66 340.76177 340.76177 44314.984 44314.984 -139.24969 -139.24969 33000 -17762.777 -17762.777 -17934.413 -17934.413 332.04182 332.04182 44308.488 44308.488 -157.12361 -157.12361 Loop time of 24.3948 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.776 hours/ns, 40.992 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.916 | 23.916 | 23.916 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082668 | 0.082668 | 0.082668 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33455 | 0.33455 | 0.33455 | 0.0 | 1.37 Other | | 0.06121 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694282 ave 694282 max 694282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694282 Ave neighs/atom = 173.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.998998590917, Press = 0.368349019769628 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17762.777 -17762.777 -17934.413 -17934.413 332.04182 332.04182 44308.488 44308.488 -157.12361 -157.12361 34000 -17758.493 -17758.493 -17932.97 -17932.97 337.53822 337.53822 44331.559 44331.559 -854.24946 -854.24946 Loop time of 26.6894 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.414 hours/ns, 37.468 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 | 26.131 | 26.131 | 26.131 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39456 | 0.39456 | 0.39456 | 0.0 | 1.48 Other | | 0.06138 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694098 ave 694098 max 694098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694098 Ave neighs/atom = 173.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024439837284, Press = 0.863671818992548 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17758.493 -17758.493 -17932.97 -17932.97 337.53822 337.53822 44331.559 44331.559 -854.24946 -854.24946 35000 -17762.681 -17762.681 -17936.015 -17936.015 335.3262 335.3262 44273.371 44273.371 1071.8031 1071.8031 Loop time of 26.1858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.299 ns/day, 7.274 hours/ns, 38.189 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.669 | 25.669 | 25.669 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35505 | 0.35505 | 0.35505 | 0.0 | 1.36 Other | | 0.04135 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694286 ave 694286 max 694286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694286 Ave neighs/atom = 173.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041950836386, Press = 1.07661948405503 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17762.681 -17762.681 -17936.015 -17936.015 335.3262 335.3262 44273.371 44273.371 1071.8031 1071.8031 36000 -17759.461 -17759.461 -17932.143 -17932.143 334.06441 334.06441 44339.492 44339.492 -1161.1355 -1161.1355 Loop time of 25.4376 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.066 hours/ns, 39.312 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.83 | 24.83 | 24.83 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14407 | 0.14407 | 0.14407 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42212 | 0.42212 | 0.42212 | 0.0 | 1.66 Other | | 0.04133 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695050 ave 695050 max 695050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695050 Ave neighs/atom = 173.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.01727226653, Press = -0.398238769791041 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17759.461 -17759.461 -17932.143 -17932.143 334.06441 334.06441 44339.492 44339.492 -1161.1355 -1161.1355 37000 -17763.596 -17763.596 -17936.137 -17936.137 333.79242 333.79242 44271.884 44271.884 1081.3149 1081.3149 Loop time of 24.2291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.566 ns/day, 6.730 hours/ns, 41.273 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.852 | 23.852 | 23.852 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23385 | 0.23385 | 0.23385 | 0.0 | 0.97 Other | | 0.02134 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693836 ave 693836 max 693836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693836 Ave neighs/atom = 173.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971941222208, Press = 1.80412857323119 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17763.596 -17763.596 -17936.137 -17936.137 333.79242 333.79242 44271.884 44271.884 1081.3149 1081.3149 38000 -17760.381 -17760.381 -17935.114 -17935.114 338.0324 338.0324 44314.172 44314.172 -432.08831 -432.08831 Loop time of 19.1808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.135 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13315 | 0.13315 | 0.13315 | 0.0 | 0.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26673 | 0.26673 | 0.26673 | 0.0 | 1.39 Other | | 0.02238 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695064 ave 695064 max 695064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695064 Ave neighs/atom = 173.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984886117081, Press = -1.75203159648902 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17760.381 -17760.381 -17935.114 -17935.114 338.0324 338.0324 44314.172 44314.172 -432.08831 -432.08831 39000 -17757.316 -17757.316 -17930.819 -17930.819 335.6523 335.6523 44373.365 44373.365 -2290.5907 -2290.5907 Loop time of 26.5096 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.364 hours/ns, 37.722 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 | 26.083 | 26.083 | 26.083 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09221 | 0.09221 | 0.09221 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31306 | 0.31306 | 0.31306 | 0.0 | 1.18 Other | | 0.02128 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694370 ave 694370 max 694370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694370 Ave neighs/atom = 173.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.990456893235, Press = 3.1177696789469 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17757.316 -17757.316 -17930.819 -17930.819 335.6523 335.6523 44373.365 44373.365 -2290.5907 -2290.5907 40000 -17763.952 -17763.952 -17933.492 -17933.492 327.98715 327.98715 44275.16 44275.16 1144.4234 1144.4234 Loop time of 25.3092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.030 hours/ns, 39.511 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.84 | 24.84 | 24.84 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072676 | 0.072676 | 0.072676 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37498 | 0.37498 | 0.37498 | 0.0 | 1.48 Other | | 0.02142 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693600 ave 693600 max 693600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693600 Ave neighs/atom = 173.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938524783711, Press = 0.211609496543467 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17763.952 -17763.952 -17933.492 -17933.492 327.98715 327.98715 44275.16 44275.16 1144.4234 1144.4234 41000 -17760.858 -17760.858 -17933.336 -17933.336 333.66994 333.66994 44334.854 44334.854 -1105.5589 -1105.5589 Loop time of 23.5515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.669 ns/day, 6.542 hours/ns, 42.460 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 | 23.191 | 23.191 | 23.191 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073506 | 0.073506 | 0.073506 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26545 | 0.26545 | 0.26545 | 0.0 | 1.13 Other | | 0.02183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694822 ave 694822 max 694822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694822 Ave neighs/atom = 173.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935499640771, Press = -0.152040115956169 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17760.858 -17760.858 -17933.336 -17933.336 333.66994 333.66994 44334.854 44334.854 -1105.5589 -1105.5589 42000 -17765.771 -17765.771 -17934.785 -17934.785 326.96839 326.96839 44275.123 44275.123 1022.6818 1022.6818 Loop time of 19.4662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.407 hours/ns, 51.371 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.167 | 19.167 | 19.167 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082286 | 0.082286 | 0.082286 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19551 | 0.19551 | 0.19551 | 0.0 | 1.00 Other | | 0.02117 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694120 ave 694120 max 694120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694120 Ave neighs/atom = 173.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873219708989, Press = 1.78667012695174 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17765.771 -17765.771 -17934.785 -17934.785 326.96839 326.96839 44275.123 44275.123 1022.6818 1022.6818 43000 -17759.357 -17759.357 -17933.138 -17933.138 336.19031 336.19031 44290.939 44290.939 696.26596 696.26596 Loop time of 25.6424 on 1 procs for 1000 steps with 4000 atoms Performance: 3.369 ns/day, 7.123 hours/ns, 38.998 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.124 | 25.124 | 25.124 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3442 | 0.3442 | 0.3442 | 0.0 | 1.34 Other | | 0.06142 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695196 ave 695196 max 695196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695196 Ave neighs/atom = 173.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83921084191, Press = -0.900832764754694 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17759.357 -17759.357 -17933.138 -17933.138 336.19031 336.19031 44290.939 44290.939 696.26596 696.26596 44000 -17764.759 -17764.759 -17935.201 -17935.201 329.732 329.732 44342.426 44342.426 -1685.6568 -1685.6568 Loop time of 24.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.201 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 24.306 | 24.306 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35534 | 0.35534 | 0.35534 | 0.0 | 1.43 Other | | 0.08128 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694230 ave 694230 max 694230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694230 Ave neighs/atom = 173.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827003919763, Press = 1.03405400968334 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17764.759 -17764.759 -17935.201 -17935.201 329.732 329.732 44342.426 44342.426 -1685.6568 -1685.6568 45000 -17759.93 -17759.93 -17932.281 -17932.281 333.42487 333.42487 44224.199 44224.199 3355.154 3355.154 Loop time of 25.995 on 1 procs for 1000 steps with 4000 atoms Performance: 3.324 ns/day, 7.221 hours/ns, 38.469 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.619 | 25.619 | 25.619 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071848 | 0.071848 | 0.071848 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28272 | 0.28272 | 0.28272 | 0.0 | 1.09 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694192 ave 694192 max 694192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694192 Ave neighs/atom = 173.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834653144947, Press = 0.726422641446207 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17759.93 -17759.93 -17932.281 -17932.281 333.42487 333.42487 44224.199 44224.199 3355.154 3355.154 46000 -17760.037 -17760.037 -17931.775 -17931.775 332.23948 332.23948 44347.647 44347.647 -1467.4749 -1467.4749 Loop time of 25.7625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.354 ns/day, 7.156 hours/ns, 38.816 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.375 | 25.375 | 25.375 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052469 | 0.052469 | 0.052469 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3132 | 0.3132 | 0.3132 | 0.0 | 1.22 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695272 ave 695272 max 695272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695272 Ave neighs/atom = 173.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794893237934, Press = -0.506524085381674 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17760.037 -17760.037 -17931.775 -17931.775 332.23948 332.23948 44347.647 44347.647 -1467.4749 -1467.4749 47000 -17764.244 -17764.244 -17936.207 -17936.207 332.6745 332.6745 44303.205 44303.205 -181.62772 -181.62772 Loop time of 26.0305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.319 ns/day, 7.231 hours/ns, 38.416 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.553 | 25.553 | 25.553 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13258 | 0.13258 | 0.13258 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3031 | 0.3031 | 0.3031 | 0.0 | 1.16 Other | | 0.04138 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693700 ave 693700 max 693700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693700 Ave neighs/atom = 173.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79266621116, Press = 1.22763241318379 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17764.244 -17764.244 -17936.207 -17936.207 332.6745 332.6745 44303.205 44303.205 -181.62772 -181.62772 48000 -17761.206 -17761.206 -17933.655 -17933.655 333.61502 333.61502 44272.661 44272.661 1269.8761 1269.8761 Loop time of 19.8993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.528 hours/ns, 50.253 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084892 | 0.084892 | 0.084892 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27904 | 0.27904 | 0.27904 | 0.0 | 1.40 Other | | 0.0213 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694592 ave 694592 max 694592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694592 Ave neighs/atom = 173.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806085768856, Press = -0.0337028845959038 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17761.206 -17761.206 -17933.655 -17933.655 333.61502 333.61502 44272.661 44272.661 1269.8761 1269.8761 49000 -17763.36 -17763.36 -17931.555 -17931.555 325.3851 325.3851 44360.188 44360.188 -1997.4517 -1997.4517 Loop time of 24.0611 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.684 hours/ns, 41.561 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.624 | 23.624 | 23.624 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092508 | 0.092508 | 0.092508 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30378 | 0.30378 | 0.30378 | 0.0 | 1.26 Other | | 0.04133 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694924 ave 694924 max 694924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694924 Ave neighs/atom = 173.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753214000573, Press = 0.654728850412687 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17763.36 -17763.36 -17931.555 -17931.555 325.3851 325.3851 44360.188 44360.188 -1997.4517 -1997.4517 50000 -17761.007 -17761.007 -17934.227 -17934.227 335.10666 335.10666 44276.621 44276.621 1137.3197 1137.3197 Loop time of 22.7462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.798 ns/day, 6.318 hours/ns, 43.963 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.263 | 22.263 | 22.263 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34977 | 0.34977 | 0.34977 | 0.0 | 1.54 Other | | 0.02139 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693554 ave 693554 max 693554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693554 Ave neighs/atom = 173.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73605708079, Press = 0.821079512997381 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17761.007 -17761.007 -17934.227 -17934.227 335.10666 335.10666 44276.621 44276.621 1137.3197 1137.3197 51000 -17760.245 -17760.245 -17928.521 -17928.521 325.54184 325.54184 44314.565 44314.565 187.15116 187.15116 Loop time of 20.8731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.139 ns/day, 5.798 hours/ns, 47.908 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 | 20.518 | 20.518 | 20.518 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091677 | 0.091677 | 0.091677 | 0.0 | 0.44 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24242 | 0.24242 | 0.24242 | 0.0 | 1.16 Other | | 0.0209 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694514 ave 694514 max 694514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694514 Ave neighs/atom = 173.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693964840849, Press = 0.440299050147518 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17760.245 -17760.245 -17928.521 -17928.521 325.54184 325.54184 44314.565 44314.565 187.15116 187.15116 52000 -17763.373 -17763.373 -17935.1 -17935.1 332.21751 332.21751 44297.586 44297.586 171.08306 171.08306 Loop time of 22.1121 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.142 hours/ns, 45.224 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.654 | 21.654 | 21.654 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24406 | 0.24406 | 0.24406 | 0.0 | 1.10 Other | | 0.04113 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693654 ave 693654 max 693654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693654 Ave neighs/atom = 173.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702375385015, Press = 0.488340142297614 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17763.373 -17763.373 -17935.1 -17935.1 332.21751 332.21751 44297.586 44297.586 171.08306 171.08306 53000 -17755.124 -17755.124 -17933.056 -17933.056 344.22242 344.22242 44334.66 44334.66 -914.16519 -914.16519 Loop time of 22.605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.822 ns/day, 6.279 hours/ns, 44.238 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.187 | 22.187 | 22.187 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052372 | 0.052372 | 0.052372 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28395 | 0.28395 | 0.28395 | 0.0 | 1.26 Other | | 0.08137 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694708 ave 694708 max 694708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694708 Ave neighs/atom = 173.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759414421267, Press = -0.412189469583819 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17755.124 -17755.124 -17933.056 -17933.056 344.22242 344.22242 44334.66 44334.66 -914.16519 -914.16519 54000 -17764.211 -17764.211 -17934.512 -17934.512 329.45928 329.45928 44310.875 44310.875 -308.90697 -308.90697 Loop time of 27.9325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.093 ns/day, 7.759 hours/ns, 35.801 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 | 27.431 | 27.431 | 27.431 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32507 | 0.32507 | 0.32507 | 0.0 | 1.16 Other | | 0.0416 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693954 ave 693954 max 693954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693954 Ave neighs/atom = 173.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783304214529, Press = 2.02106966597947 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17764.211 -17764.211 -17934.512 -17934.512 329.45928 329.45928 44310.875 44310.875 -308.90697 -308.90697 55000 -17760.138 -17760.138 -17930.049 -17930.049 328.705 328.705 44276.178 44276.178 1493.8166 1493.8166 Loop time of 29.183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.961 ns/day, 8.106 hours/ns, 34.267 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.672 | 28.672 | 28.672 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072632 | 0.072632 | 0.072632 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39743 | 0.39743 | 0.39743 | 0.0 | 1.36 Other | | 0.04131 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694406 ave 694406 max 694406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694406 Ave neighs/atom = 173.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827260220353, Press = -0.632216471960343 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17760.138 -17760.138 -17930.049 -17930.049 328.705 328.705 44276.178 44276.178 1493.8166 1493.8166 56000 -17758.635 -17758.635 -17929.23 -17929.23 330.02913 330.02913 44344.117 44344.117 -1079.6739 -1079.6739 Loop time of 28.0723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.798 hours/ns, 35.622 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 | 27.604 | 27.604 | 27.604 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072508 | 0.072508 | 0.072508 | 0.0 | 0.26 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.37407 | 0.37407 | 0.37407 | 0.0 | 1.33 Other | | 0.02132 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694560 ave 694560 max 694560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694560 Ave neighs/atom = 173.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841575470286, Press = 0.522884732096102 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17758.635 -17758.635 -17929.23 -17929.23 330.02913 330.02913 44344.117 44344.117 -1079.6739 -1079.6739 57000 -17765.33 -17765.33 -17935.8 -17935.8 329.7862 329.7862 44281.464 44281.464 622.75828 622.75828 Loop time of 25.8253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.346 ns/day, 7.174 hours/ns, 38.722 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.356 | 25.356 | 25.356 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092609 | 0.092609 | 0.092609 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35483 | 0.35483 | 0.35483 | 0.0 | 1.37 Other | | 0.02136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693816 ave 693816 max 693816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693816 Ave neighs/atom = 173.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874700850871, Press = 0.968469996614878 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17765.33 -17765.33 -17935.8 -17935.8 329.7862 329.7862 44281.464 44281.464 622.75828 622.75828 58000 -17759.962 -17759.962 -17932.968 -17932.968 334.69245 334.69245 44315.104 44315.104 -152.81469 -152.81469 Loop time of 25.4328 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.065 hours/ns, 39.319 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.01 | 25.01 | 25.01 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093414 | 0.093414 | 0.093414 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2854 | 0.2854 | 0.2854 | 0.0 | 1.12 Other | | 0.04349 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694932 ave 694932 max 694932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694932 Ave neighs/atom = 173.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865289268104, Press = -0.847013931465516 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17759.962 -17759.962 -17932.968 -17932.968 334.69245 334.69245 44315.104 44315.104 -152.81469 -152.81469 59000 -17765.194 -17765.194 -17936.144 -17936.144 330.714 330.714 44344.407 44344.407 -1836.1216 -1836.1216 Loop time of 28.0004 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.778 hours/ns, 35.714 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.459 | 27.459 | 27.459 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36615 | 0.36615 | 0.36615 | 0.0 | 1.31 Other | | 0.02168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694366 ave 694366 max 694366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694366 Ave neighs/atom = 173.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835173308785, Press = 1.85483584024237 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17765.194 -17765.194 -17936.144 -17936.144 330.714 330.714 44344.407 44344.407 -1836.1216 -1836.1216 60000 -17759.321 -17759.321 -17929.743 -17929.743 329.69263 329.69263 44250.326 44250.326 2546.0029 2546.0029 Loop time of 27.2544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.170 ns/day, 7.571 hours/ns, 36.691 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.675 | 26.675 | 26.675 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4055 | 0.4055 | 0.4055 | 0.0 | 1.49 Other | | 0.04133 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694154 ave 694154 max 694154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694154 Ave neighs/atom = 173.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809312697652, Press = -0.0632971493423291 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17759.321 -17759.321 -17929.743 -17929.743 329.69263 329.69263 44250.326 44250.326 2546.0029 2546.0029 61000 -17765.294 -17765.294 -17932.214 -17932.214 322.91858 322.91858 44336.6 44336.6 -1214.9525 -1214.9525 Loop time of 29.735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.260 hours/ns, 33.630 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.322 | 29.322 | 29.322 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073244 | 0.073244 | 0.073244 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3184 | 0.3184 | 0.3184 | 0.0 | 1.07 Other | | 0.02152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694618 ave 694618 max 694618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694618 Ave neighs/atom = 173.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796504241811, Press = -0.100102265964504 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17765.294 -17765.294 -17932.214 -17932.214 322.91858 322.91858 44336.6 44336.6 -1214.9525 -1214.9525 62000 -17764.995 -17764.995 -17936.72 -17936.72 332.2137 332.2137 44270.424 44270.424 1013.1997 1013.1997 Loop time of 30.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.403 hours/ns, 33.058 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 | 29.698 | 29.698 | 29.698 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09278 | 0.09278 | 0.09278 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43701 | 0.43701 | 0.43701 | 0.0 | 1.44 Other | | 0.02146 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694272 ave 694272 max 694272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694272 Ave neighs/atom = 173.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805563773871, Press = 1.10560905051089 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17764.995 -17764.995 -17936.72 -17936.72 332.2137 332.2137 44270.424 44270.424 1013.1997 1013.1997 63000 -17760.73 -17760.73 -17935.035 -17935.035 337.20379 337.20379 44297.042 44297.042 281.77935 281.77935 Loop time of 30.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.369 hours/ns, 33.193 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 | 29.486 | 29.486 | 29.486 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093168 | 0.093168 | 0.093168 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48559 | 0.48559 | 0.48559 | 0.0 | 1.61 Other | | 0.06159 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694650 ave 694650 max 694650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694650 Ave neighs/atom = 173.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775204075933, Press = -0.353209828360444 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17760.73 -17760.73 -17935.035 -17935.035 337.20379 337.20379 44297.042 44297.042 281.77935 281.77935 64000 -17762.182 -17762.182 -17932.196 -17932.196 328.90352 328.90352 44302.895 44302.895 236.14168 236.14168 Loop time of 34.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.517 ns/day, 9.534 hours/ns, 29.135 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.779 | 33.779 | 33.779 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38654 | 0.38654 | 0.38654 | 0.0 | 1.13 Other | | 0.05163 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694140 ave 694140 max 694140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694140 Ave neighs/atom = 173.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792043906885, Press = 0.450375652597149 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17762.182 -17762.182 -17932.196 -17932.196 328.90352 328.90352 44302.895 44302.895 236.14168 236.14168 65000 -17751.685 -17751.685 -17929.613 -17929.613 344.21302 344.21302 44322.42 44322.42 -133.30265 -133.30265 Loop time of 33.5966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.765 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 | 32.976 | 32.976 | 32.976 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46638 | 0.46638 | 0.46638 | 0.0 | 1.39 Other | | 0.02136 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694130 ave 694130 max 694130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694130 Ave neighs/atom = 173.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805430209267, Press = 0.339929212425631 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17751.685 -17751.685 -17929.613 -17929.613 344.21302 344.21302 44322.42 44322.42 -133.30265 -133.30265 66000 -17761.262 -17761.262 -17931.289 -17931.289 328.92929 328.92929 44303.109 44303.109 338.51397 338.51397 Loop time of 34.1715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.492 hours/ns, 29.264 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.495 | 33.495 | 33.495 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2038 | 0.2038 | 0.2038 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38135 | 0.38135 | 0.38135 | 0.0 | 1.12 Other | | 0.09135 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693952 ave 693952 max 693952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693952 Ave neighs/atom = 173.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845794307988, Press = 0.450715395747495 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17761.262 -17761.262 -17931.289 -17931.289 328.92929 328.92929 44303.109 44303.109 338.51397 338.51397 67000 -17757.31 -17757.31 -17929.411 -17929.411 332.93968 332.93968 44321.176 44321.176 -147.57117 -147.57117 Loop time of 33.7759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.558 ns/day, 9.382 hours/ns, 29.607 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 | 33.055 | 33.055 | 33.055 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5452 | 0.5452 | 0.5452 | 0.0 | 1.61 Other | | 0.04139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694344 ave 694344 max 694344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694344 Ave neighs/atom = 173.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844498730384, Press = 0.217124372098081 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17757.31 -17757.31 -17929.411 -17929.411 332.93968 332.93968 44321.176 44321.176 -147.57117 -147.57117 68000 -17758.206 -17758.206 -17934.395 -17934.395 340.85114 340.85114 44308.83 44308.83 -91.491281 -91.491281 Loop time of 31.6713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.798 hours/ns, 31.574 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.151 | 31.151 | 31.151 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073681 | 0.073681 | 0.073681 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.42482 | 0.42482 | 0.42482 | 0.0 | 1.34 Other | | 0.02183 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693920 ave 693920 max 693920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693920 Ave neighs/atom = 173.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822925559223, Press = 0.417035228574926 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17758.206 -17758.206 -17934.395 -17934.395 340.85114 340.85114 44308.83 44308.83 -91.491281 -91.491281 69000 -17764.938 -17764.938 -17935.107 -17935.107 329.20235 329.20235 44292.91 44292.91 276.41437 276.41437 Loop time of 34.6502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.493 ns/day, 9.625 hours/ns, 28.860 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 | 34.074 | 34.074 | 34.074 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44172 | 0.44172 | 0.44172 | 0.0 | 1.27 Other | | 0.02135 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694426 ave 694426 max 694426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694426 Ave neighs/atom = 173.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798596882091, Press = -0.0776876839962919 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17764.938 -17764.938 -17935.107 -17935.107 329.20235 329.20235 44292.91 44292.91 276.41437 276.41437 70000 -17760.335 -17760.335 -17930.003 -17930.003 328.23402 328.23402 44317.691 44317.691 -174.42245 -174.42245 Loop time of 33.9687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.436 hours/ns, 29.439 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 | 33.407 | 33.407 | 33.407 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38643 | 0.38643 | 0.38643 | 0.0 | 1.14 Other | | 0.02165 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694676 ave 694676 max 694676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694676 Ave neighs/atom = 173.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786724918106, Press = 0.825763697308011 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17760.335 -17760.335 -17930.003 -17930.003 328.23402 328.23402 44317.691 44317.691 -174.42245 -174.42245 71000 -17761.04 -17761.04 -17932.922 -17932.922 332.51859 332.51859 44275.975 44275.975 1256.1634 1256.1634 Loop time of 32.8899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.627 ns/day, 9.136 hours/ns, 30.404 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.194 | 32.194 | 32.194 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19373 | 0.19373 | 0.19373 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42071 | 0.42071 | 0.42071 | 0.0 | 1.28 Other | | 0.08169 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694330 ave 694330 max 694330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694330 Ave neighs/atom = 173.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788055786774, Press = -0.028717893628124 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17761.04 -17761.04 -17932.922 -17932.922 332.51859 332.51859 44275.975 44275.975 1256.1634 1256.1634 72000 -17756.134 -17756.134 -17930.402 -17930.402 337.13274 337.13274 44378.446 44378.446 -2433.6614 -2433.6614 Loop time of 33.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.373 hours/ns, 29.637 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 | 33.019 | 33.019 | 33.019 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17356 | 0.17356 | 0.17356 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5266 | 0.5266 | 0.5266 | 0.0 | 1.56 Other | | 0.02167 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694650 ave 694650 max 694650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694650 Ave neighs/atom = 173.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82945510837, Press = -0.149317680627993 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17756.134 -17756.134 -17930.402 -17930.402 337.13274 337.13274 44378.446 44378.446 -2433.6614 -2433.6614 73000 -17758.129 -17758.129 -17929.51 -17929.51 331.54834 331.54834 44283.947 44283.947 1236.1865 1236.1865 Loop time of 33.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.992 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.7 | 32.7 | 32.7 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4756 | 0.4756 | 0.4756 | 0.0 | 1.43 Other | | 0.04144 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693266 ave 693266 max 693266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693266 Ave neighs/atom = 173.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841023862426, Press = 1.02324966346292 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17758.129 -17758.129 -17929.51 -17929.51 331.54834 331.54834 44283.947 44283.947 1236.1865 1236.1865 74000 -17765.179 -17765.179 -17937.818 -17937.818 333.98239 333.98239 44299.791 44299.791 -241.18723 -241.18723 Loop time of 34.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.451 hours/ns, 29.393 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 | 33.35 | 33.35 | 33.35 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13369 | 0.13369 | 0.13369 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43661 | 0.43661 | 0.43661 | 0.0 | 1.28 Other | | 0.1017 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694338 ave 694338 max 694338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694338 Ave neighs/atom = 173.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860588275782, Press = -0.00922630736518892 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17765.179 -17765.179 -17937.818 -17937.818 333.98239 333.98239 44299.791 44299.791 -241.18723 -241.18723 75000 -17756.775 -17756.775 -17932.25 -17932.25 339.46742 339.46742 44322.406 44322.406 -401.81348 -401.81348 Loop time of 33.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.293 hours/ns, 29.892 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.771 | 32.771 | 32.771 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46573 | 0.46573 | 0.46573 | 0.0 | 1.39 Other | | 0.06143 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694676 ave 694676 max 694676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694676 Ave neighs/atom = 173.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854882125847, Press = 0.268992147716853 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17756.775 -17756.775 -17932.25 -17932.25 339.46742 339.46742 44322.406 44322.406 -401.81348 -401.81348 76000 -17764.173 -17764.173 -17933.298 -17933.298 327.18403 327.18403 44290.008 44290.008 555.01924 555.01924 Loop time of 32.3078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.974 hours/ns, 30.952 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.655 | 31.655 | 31.655 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43696 | 0.43696 | 0.43696 | 0.0 | 1.35 Other | | 0.08157 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693614 ave 693614 max 693614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693614 Ave neighs/atom = 173.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858124709312, Press = 0.0693428093643442 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17764.173 -17764.173 -17933.298 -17933.298 327.18403 327.18403 44290.008 44290.008 555.01924 555.01924 77000 -17759.75 -17759.75 -17931.568 -17931.568 332.39418 332.39418 44320.478 44320.478 -417.28457 -417.28457 Loop time of 32.8778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.628 ns/day, 9.133 hours/ns, 30.416 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.359 | 32.359 | 32.359 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052823 | 0.052823 | 0.052823 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39502 | 0.39502 | 0.39502 | 0.0 | 1.20 Other | | 0.07143 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694392 ave 694392 max 694392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694392 Ave neighs/atom = 173.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827204034439, Press = -0.130624098500125 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17759.75 -17759.75 -17931.568 -17931.568 332.39418 332.39418 44320.478 44320.478 -417.28457 -417.28457 78000 -17765.543 -17765.543 -17936.964 -17936.964 331.62394 331.62394 44311.33 44311.33 -523.758 -523.758 Loop time of 37.9 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.385 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.219 | 37.219 | 37.219 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42584 | 0.42584 | 0.42584 | 0.0 | 1.12 Other | | 0.08155 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693830 ave 693830 max 693830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693830 Ave neighs/atom = 173.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820419352173, Press = 0.927244208445492 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17765.543 -17765.543 -17936.964 -17936.964 331.62394 331.62394 44311.33 44311.33 -523.758 -523.758 79000 -17758.068 -17758.068 -17931.034 -17931.034 334.61503 334.61503 44259.021 44259.021 2098.0473 2098.0473 Loop time of 38.061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.274 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.42 | 37.42 | 37.42 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40602 | 0.40602 | 0.40602 | 0.0 | 1.07 Other | | 0.1015 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694604 ave 694604 max 694604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694604 Ave neighs/atom = 173.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848558082947, Press = -0.104011395312472 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17758.068 -17758.068 -17931.034 -17931.034 334.61503 334.61503 44259.021 44259.021 2098.0473 2098.0473 80000 -17760.794 -17760.794 -17932.465 -17932.465 332.11048 332.11048 44346.276 44346.276 -1528.3348 -1528.3348 Loop time of 38.5012 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.973 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.841 | 37.841 | 37.841 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053071 | 0.053071 | 0.053071 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.50545 | 0.50545 | 0.50545 | 0.0 | 1.31 Other | | 0.1016 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694786 ave 694786 max 694786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694786 Ave neighs/atom = 173.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856979136031, Press = -0.172019709425917 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17760.794 -17760.794 -17932.465 -17932.465 332.11048 332.11048 44346.276 44346.276 -1528.3348 -1528.3348 81000 -17757.717 -17757.717 -17932.292 -17932.292 337.72693 337.72693 44301.019 44301.019 373.51026 373.51026 Loop time of 34.6538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.857 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 | 34.029 | 34.029 | 34.029 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43644 | 0.43644 | 0.43644 | 0.0 | 1.26 Other | | 0.02135 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694204 ave 694204 max 694204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694204 Ave neighs/atom = 173.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891701128262, Press = 0.464024408781428 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17757.717 -17757.717 -17932.292 -17932.292 337.72693 337.72693 44301.019 44301.019 373.51026 373.51026 82000 -17759.603 -17759.603 -17932.461 -17932.461 334.40664 334.40664 44305.418 44305.418 192.413 192.413 Loop time of 39.1621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.878 hours/ns, 25.535 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.521 | 38.521 | 38.521 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09319 | 0.09319 | 0.09319 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50659 | 0.50659 | 0.50659 | 0.0 | 1.29 Other | | 0.04171 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694470 ave 694470 max 694470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694470 Ave neighs/atom = 173.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902029283097, Press = -0.000656489652019315 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17759.603 -17759.603 -17932.461 -17932.461 334.40664 334.40664 44305.418 44305.418 192.413 192.413 83000 -17765.458 -17765.458 -17932.889 -17932.889 323.90681 323.90681 44317.446 44317.446 -496.51988 -496.51988 Loop time of 37.12 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.940 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.362 | 36.362 | 36.362 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59241 | 0.59241 | 0.59241 | 0.0 | 1.60 Other | | 0.02166 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694278 ave 694278 max 694278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694278 Ave neighs/atom = 173.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903903698796, Press = 0.15380707139629 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17765.458 -17765.458 -17932.889 -17932.889 323.90681 323.90681 44317.446 44317.446 -496.51988 -496.51988 84000 -17760.639 -17760.639 -17932.283 -17932.283 332.05765 332.05765 44284.876 44284.876 909.54086 909.54086 Loop time of 38.5591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.711 hours/ns, 25.934 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.845 | 37.845 | 37.845 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19293 | 0.19293 | 0.19293 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4604 | 0.4604 | 0.4604 | 0.0 | 1.19 Other | | 0.06122 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694302 ave 694302 max 694302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694302 Ave neighs/atom = 173.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895442025357, Press = 0.410806720662345 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17760.639 -17760.639 -17932.283 -17932.283 332.05765 332.05765 44284.876 44284.876 909.54086 909.54086 85000 -17764.327 -17764.327 -17935.345 -17935.345 330.84592 330.84592 44303.597 44303.597 -132.23701 -132.23701 Loop time of 37.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.355 hours/ns, 26.826 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 | 36.79 | 36.79 | 36.79 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093005 | 0.093005 | 0.093005 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33379 | 0.33379 | 0.33379 | 0.0 | 0.90 Other | | 0.0614 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695080 ave 695080 max 695080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695080 Ave neighs/atom = 173.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875962990143, Press = -0.566935446863424 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17764.327 -17764.327 -17935.345 -17935.345 330.84592 330.84592 44303.597 44303.597 -132.23701 -132.23701 86000 -17760.891 -17760.891 -17932.545 -17932.545 332.07634 332.07634 44329.627 44329.627 -908.60633 -908.60633 Loop time of 38.9641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.823 hours/ns, 25.665 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 | 38.236 | 38.236 | 38.236 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17339 | 0.17339 | 0.17339 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4728 | 0.4728 | 0.4728 | 0.0 | 1.21 Other | | 0.08148 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694492 ave 694492 max 694492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694492 Ave neighs/atom = 173.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885191604831, Press = 0.841587325522964 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17760.891 -17760.891 -17932.545 -17932.545 332.07634 332.07634 44329.627 44329.627 -908.60633 -908.60633 87000 -17759.549 -17759.549 -17932.831 -17932.831 335.22408 335.22408 44241.951 44241.951 2627.1693 2627.1693 Loop time of 38.6629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.740 hours/ns, 25.865 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.054 | 38.054 | 38.054 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19308 | 0.19308 | 0.19308 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39442 | 0.39442 | 0.39442 | 0.0 | 1.02 Other | | 0.02154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693902 ave 693902 max 693902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693902 Ave neighs/atom = 173.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891959085083, Press = -0.0969057649611839 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17759.549 -17759.549 -17932.831 -17932.831 335.22408 335.22408 44241.951 44241.951 2627.1693 2627.1693 88000 -17762.702 -17762.702 -17933.207 -17933.207 329.85432 329.85432 44329.007 44329.007 -882.71016 -882.71016 Loop time of 37.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.514 hours/ns, 26.420 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.19 | 37.19 | 37.19 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13373 | 0.13373 | 0.13373 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46579 | 0.46579 | 0.46579 | 0.0 | 1.23 Other | | 0.06163 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694860 ave 694860 max 694860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694860 Ave neighs/atom = 173.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909666840467, Press = 0.0996305699945862 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17762.702 -17762.702 -17933.207 -17933.207 329.85432 329.85432 44329.007 44329.007 -882.71016 -882.71016 89000 -17761.019 -17761.019 -17934.929 -17934.929 336.44137 336.44137 44292.397 44292.397 405.19144 405.19144 Loop time of 37.9555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.543 hours/ns, 26.347 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 | 37.219 | 37.219 | 37.219 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17386 | 0.17386 | 0.17386 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54072 | 0.54072 | 0.54072 | 0.0 | 1.42 Other | | 0.02138 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693918 ave 693918 max 693918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693918 Ave neighs/atom = 173.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926219951881, Press = 0.166576491219532 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17761.019 -17761.019 -17934.929 -17934.929 336.44137 336.44137 44292.397 44292.397 405.19144 405.19144 90000 -17757.35 -17757.35 -17929.013 -17929.013 332.09342 332.09342 44327.99 44327.99 -359.87249 -359.87249 Loop time of 38.2347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.621 hours/ns, 26.154 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.513 | 37.513 | 37.513 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093346 | 0.093346 | 0.093346 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58711 | 0.58711 | 0.58711 | 0.0 | 1.54 Other | | 0.04154 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694576 ave 694576 max 694576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694576 Ave neighs/atom = 173.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947571232195, Press = 0.140427094295882 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17757.35 -17757.35 -17929.013 -17929.013 332.09342 332.09342 44327.99 44327.99 -359.87249 -359.87249 91000 -17761.185 -17761.185 -17935.201 -17935.201 336.64619 336.64619 44260.844 44260.844 1640.7902 1640.7902 Loop time of 37.7114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.517 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.041 | 37.041 | 37.041 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20117 | 0.20117 | 0.20117 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42708 | 0.42708 | 0.42708 | 0.0 | 1.13 Other | | 0.04208 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693726 ave 693726 max 693726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693726 Ave neighs/atom = 173.431 Neighbor list builds = 0 Dangerous builds = 0 44306.841196811 LAMMPS calculation completed