LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 Created orthogonal box = (0 0 0) to (36.4065 36.4065 36.4065) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000682116 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) Initial system volume: 48254.2267051295 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12933.499 -12933.499 -13105.708 -13105.708 333.15 333.15 48254.227 48254.227 3810.8323 3810.8323 1000 -12747.453 -12747.453 -12923.784 -12923.784 341.12458 341.12458 48813.354 48813.354 -234.17709 -234.17709 Loop time of 76.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.270 hours/ns, 13.060 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.239 | 76.239 | 76.239 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082129 | 0.082129 | 0.082129 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22646 | 0.22646 | 0.22646 | 0.0 | 0.30 Other | | 0.02421 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12747.453 -12747.453 -12923.784 -12923.784 341.12458 341.12458 48813.354 48813.354 -234.17709 -234.17709 2000 -12762.324 -12762.324 -12927.179 -12927.179 318.9233 318.9233 48719.922 48719.922 1853.1179 1853.1179 Loop time of 85.6737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.798 hours/ns, 11.672 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.332 | 85.332 | 85.332 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075921 | 0.075921 | 0.075921 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24612 | 0.24612 | 0.24612 | 0.0 | 0.29 Other | | 0.01931 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27696e+06 ave 1.27696e+06 max 1.27696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276962 Ave neighs/atom = 319.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12762.324 -12762.324 -12927.179 -12927.179 318.9233 318.9233 48719.922 48719.922 1853.1179 1853.1179 3000 -12753.027 -12753.027 -12930.163 -12930.163 342.68063 342.68063 48791.795 48791.795 -411.27495 -411.27495 Loop time of 76.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.273 hours/ns, 13.058 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.291 | 76.291 | 76.291 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093599 | 0.093599 | 0.093599 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17838 | 0.17838 | 0.17838 | 0.0 | 0.23 Other | | 0.01928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27762e+06 ave 1.27762e+06 max 1.27762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277620 Ave neighs/atom = 319.405 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12753.027 -12753.027 -12930.163 -12930.163 342.68063 342.68063 48791.795 48791.795 -411.27495 -411.27495 4000 -12759.129 -12759.129 -12930.045 -12930.045 330.64696 330.64696 48769.952 48769.952 102.7242 102.7242 Loop time of 90.0184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 25.005 hours/ns, 11.109 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.71 | 89.71 | 89.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062714 | 0.062714 | 0.062714 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.22616 | 0.22616 | 0.22616 | 0.0 | 0.25 Other | | 0.01936 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27742e+06 ave 1.27742e+06 max 1.27742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277422 Ave neighs/atom = 319.356 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12759.129 -12759.129 -12930.045 -12930.045 330.64696 330.64696 48769.952 48769.952 102.7242 102.7242 5000 -12758.255 -12758.255 -12926.555 -12926.555 325.58702 325.58702 48824.743 48824.743 -989.60774 -989.60774 Loop time of 75.7038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.029 hours/ns, 13.209 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.394 | 75.394 | 75.394 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087532 | 0.087532 | 0.087532 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20321 | 0.20321 | 0.20321 | 0.0 | 0.27 Other | | 0.0192 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2779e+06 ave 1.2779e+06 max 1.2779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277896 Ave neighs/atom = 319.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.286609416214, Press = -271.126100451302 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12758.255 -12758.255 -12926.555 -12926.555 325.58702 325.58702 48824.743 48824.743 -989.60774 -989.60774 6000 -12755.08 -12755.08 -12928.262 -12928.262 335.03258 335.03258 48771.941 48771.941 444.01459 444.01459 Loop time of 82.6201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.950 hours/ns, 12.104 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.269 | 82.269 | 82.269 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06215 | 0.06215 | 0.06215 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25677 | 0.25677 | 0.25677 | 0.0 | 0.31 Other | | 0.03221 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277128 Ave neighs/atom = 319.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.655992615868, Press = -7.09618636549984 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12755.08 -12755.08 -12928.262 -12928.262 335.03258 335.03258 48771.941 48771.941 444.01459 444.01459 7000 -12759.252 -12759.252 -12929.168 -12929.168 328.71497 328.71497 48794.383 48794.383 -729.44449 -729.44449 Loop time of 84.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.578 hours/ns, 11.781 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.534 | 84.534 | 84.534 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062449 | 0.062449 | 0.062449 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26383 | 0.26383 | 0.26383 | 0.0 | 0.31 Other | | 0.01922 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27719e+06 ave 1.27719e+06 max 1.27719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277190 Ave neighs/atom = 319.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16646874467, Press = -20.1122973251129 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12759.252 -12759.252 -12929.168 -12929.168 328.71497 328.71497 48794.383 48794.383 -729.44449 -729.44449 8000 -12755.805 -12755.805 -12933.009 -12933.009 342.81289 342.81289 48732.069 48732.069 1304.7119 1304.7119 Loop time of 86.3602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 23.989 hours/ns, 11.579 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.045 | 86.045 | 86.045 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09448 | 0.09448 | 0.09448 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.23 Other | | 0.01925 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2776e+06 ave 1.2776e+06 max 1.2776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277604 Ave neighs/atom = 319.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877263529631, Press = -5.2153792455183 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12755.805 -12755.805 -12933.009 -12933.009 342.81289 342.81289 48732.069 48732.069 1304.7119 1304.7119 9000 -12758.144 -12758.144 -12931.234 -12931.234 334.8538 334.8538 48797.531 48797.531 -583.71836 -583.71836 Loop time of 75.0066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.835 hours/ns, 13.332 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.745 | 74.745 | 74.745 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08792 | 0.08792 | 0.08792 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.20 Other | | 0.02178 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27782e+06 ave 1.27782e+06 max 1.27782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277822 Ave neighs/atom = 319.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605026944891, Press = 9.45085538433442 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12758.144 -12758.144 -12931.234 -12931.234 334.8538 334.8538 48797.531 48797.531 -583.71836 -583.71836 10000 -12761.344 -12761.344 -12929.275 -12929.275 324.87402 324.87402 48828.659 48828.659 -1350.0221 -1350.0221 Loop time of 74.0621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.573 hours/ns, 13.502 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.797 | 73.797 | 73.797 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087976 | 0.087976 | 0.087976 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.20 Other | | 0.02569 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27766e+06 ave 1.27766e+06 max 1.27766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277656 Ave neighs/atom = 319.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725393030118, Press = -13.3921370630563 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12761.344 -12761.344 -12929.275 -12929.275 324.87402 324.87402 48828.659 48828.659 -1350.0221 -1350.0221 11000 -12752.306 -12752.306 -12927.16 -12927.16 338.26665 338.26665 48768.279 48768.279 441.36179 441.36179 Loop time of 81.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.662 hours/ns, 12.257 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.252 | 81.252 | 81.252 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20912 | 0.20912 | 0.20912 | 0.0 | 0.26 Other | | 0.01916 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27709e+06 ave 1.27709e+06 max 1.27709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277086 Ave neighs/atom = 319.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785238308394, Press = 0.632053002938253 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12752.306 -12752.306 -12927.16 -12927.16 338.26665 338.26665 48768.279 48768.279 441.36179 441.36179 12000 -12759.752 -12759.752 -12930.332 -12930.332 330.00015 330.00015 48764.563 48764.563 293.40045 293.40045 Loop time of 74.8174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.783 hours/ns, 13.366 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.534 | 74.534 | 74.534 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074844 | 0.074844 | 0.074844 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17595 | 0.17595 | 0.17595 | 0.0 | 0.24 Other | | 0.03209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2776e+06 ave 1.2776e+06 max 1.2776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277596 Ave neighs/atom = 319.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076371981145, Press = -2.35744609950429 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12759.752 -12759.752 -12930.332 -12930.332 330.00015 330.00015 48764.563 48764.563 293.40045 293.40045 13000 -12755.421 -12755.421 -12928.033 -12928.033 333.92992 333.92992 48763.622 48763.622 449.9339 449.9339 Loop time of 86.0892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.914 hours/ns, 11.616 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.77 | 85.77 | 85.77 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062295 | 0.062295 | 0.062295 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22405 | 0.22405 | 0.22405 | 0.0 | 0.26 Other | | 0.03243 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27773e+06 ave 1.27773e+06 max 1.27773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277726 Ave neighs/atom = 319.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133563169382, Press = -3.1273897032869 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12755.421 -12755.421 -12928.033 -12928.033 333.92992 333.92992 48763.622 48763.622 449.9339 449.9339 14000 -12759.3 -12759.3 -12931.7 -12931.7 333.52048 333.52048 48769.919 48769.919 274.91803 274.91803 Loop time of 74.7484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.763 hours/ns, 13.378 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.501 | 74.501 | 74.501 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06238 | 0.06238 | 0.06238 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.22 Other | | 0.0194 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27764e+06 ave 1.27764e+06 max 1.27764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277638 Ave neighs/atom = 319.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960248704505, Press = 0.87274207774668 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12759.3 -12759.3 -12931.7 -12931.7 333.52048 333.52048 48769.919 48769.919 274.91803 274.91803 15000 -12757.872 -12757.872 -12929.499 -12929.499 332.02328 332.02328 48753.145 48753.145 821.36892 821.36892 Loop time of 80.9769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.494 hours/ns, 12.349 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.704 | 80.704 | 80.704 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062182 | 0.062182 | 0.062182 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19162 | 0.19162 | 0.19162 | 0.0 | 0.24 Other | | 0.01921 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277672 Ave neighs/atom = 319.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848660728252, Press = -3.64823714715241 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12757.872 -12757.872 -12929.499 -12929.499 332.02328 332.02328 48753.145 48753.145 821.36892 821.36892 16000 -12756.932 -12756.932 -12929.537 -12929.537 333.91779 333.91779 48794.452 48794.452 -406.19265 -406.19265 Loop time of 98.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.259 hours/ns, 10.190 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.742 | 97.742 | 97.742 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093612 | 0.093612 | 0.093612 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27586 | 0.27586 | 0.27586 | 0.0 | 0.28 Other | | 0.01936 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27772e+06 ave 1.27772e+06 max 1.27772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277724 Ave neighs/atom = 319.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890101635452, Press = 0.547307543243766 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12756.932 -12756.932 -12929.537 -12929.537 333.91779 333.91779 48794.452 48794.452 -406.19265 -406.19265 17000 -12762.717 -12762.717 -12930.901 -12930.901 325.362 325.362 48820.116 48820.116 -1428.6463 -1428.6463 Loop time of 76.8271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.341 hours/ns, 13.016 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.526 | 76.526 | 76.526 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062634 | 0.062634 | 0.062634 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21927 | 0.21927 | 0.21927 | 0.0 | 0.29 Other | | 0.01933 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27753e+06 ave 1.27753e+06 max 1.27753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277528 Ave neighs/atom = 319.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737215606389, Press = -3.45577318265997 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12762.717 -12762.717 -12930.901 -12930.901 325.362 325.362 48820.116 48820.116 -1428.6463 -1428.6463 18000 -12755.539 -12755.539 -12927.151 -12927.151 331.99421 331.99421 48680.852 48680.852 3012.361 3012.361 Loop time of 81.9718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.770 hours/ns, 12.199 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.639 | 81.639 | 81.639 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21297 | 0.21297 | 0.21297 | 0.0 | 0.26 Other | | 0.01919 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27748e+06 ave 1.27748e+06 max 1.27748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277478 Ave neighs/atom = 319.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.680328485418, Press = -3.08177748417922 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12755.539 -12755.539 -12927.151 -12927.151 331.99421 331.99421 48680.852 48680.852 3012.361 3012.361 19000 -12759.821 -12759.821 -12930.271 -12930.271 329.74584 329.74584 48797.725 48797.725 -747.25475 -747.25475 Loop time of 89.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.893 hours/ns, 11.159 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.275 | 89.275 | 89.275 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18824 | 0.18824 | 0.18824 | 0.0 | 0.21 Other | | 0.03343 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277906 Ave neighs/atom = 319.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652104386459, Press = 0.666378427647548 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12759.821 -12759.821 -12930.271 -12930.271 329.74584 329.74584 48797.725 48797.725 -747.25475 -747.25475 20000 -12754.087 -12754.087 -12930.258 -12930.258 340.81424 340.81424 48818.209 48818.209 -1026.4746 -1026.4746 Loop time of 80.32 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.002 | 80.002 | 80.002 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080397 | 0.080397 | 0.080397 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21806 | 0.21806 | 0.21806 | 0.0 | 0.27 Other | | 0.01941 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27764e+06 ave 1.27764e+06 max 1.27764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277640 Ave neighs/atom = 319.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.553875349787, Press = -3.02637263511366 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12754.087 -12754.087 -12930.258 -12930.258 340.81424 340.81424 48818.209 48818.209 -1026.4746 -1026.4746 21000 -12758.717 -12758.717 -12931.385 -12931.385 334.038 334.038 48745.203 48745.203 767.82596 767.82596 Loop time of 74.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.752 hours/ns, 13.386 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.458 | 74.458 | 74.458 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062708 | 0.062708 | 0.062708 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.20 Other | | 0.0321 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27733e+06 ave 1.27733e+06 max 1.27733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277332 Ave neighs/atom = 319.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.590367878821, Press = -1.83332478644757 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12758.717 -12758.717 -12931.385 -12931.385 334.038 334.038 48745.203 48745.203 767.82596 767.82596 22000 -12755.209 -12755.209 -12928.987 -12928.987 336.18636 336.18636 48758.418 48758.418 581.52103 581.52103 Loop time of 77.2856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.468 hours/ns, 12.939 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.983 | 76.983 | 76.983 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17465 | 0.17465 | 0.17465 | 0.0 | 0.23 Other | | 0.01953 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27797e+06 ave 1.27797e+06 max 1.27797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277972 Ave neighs/atom = 319.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.595050192759, Press = 1.34799991930634 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12755.209 -12755.209 -12928.987 -12928.987 336.18636 336.18636 48758.418 48758.418 581.52103 581.52103 23000 -12758.453 -12758.453 -12929.158 -12929.158 330.23938 330.23938 48879.397 48879.397 -2925.5967 -2925.5967 Loop time of 73.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.508 hours/ns, 13.545 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.554 | 73.554 | 73.554 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087897 | 0.087897 | 0.087897 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.23 Other | | 0.01903 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277666 Ave neighs/atom = 319.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.547152314672, Press = -3.00229642220097 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12758.453 -12758.453 -12929.158 -12929.158 330.23938 330.23938 48879.397 48879.397 -2925.5967 -2925.5967 24000 -12755.428 -12755.428 -12929.137 -12929.137 336.05168 336.05168 48729.223 48729.223 1526.4401 1526.4401 Loop time of 74.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.771 hours/ns, 13.373 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.497 | 74.497 | 74.497 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075444 | 0.075444 | 0.075444 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18501 | 0.18501 | 0.18501 | 0.0 | 0.25 Other | | 0.01932 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27706e+06 ave 1.27706e+06 max 1.27706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277060 Ave neighs/atom = 319.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.514054726434, Press = -2.92678012578589 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12755.428 -12755.428 -12929.137 -12929.137 336.05168 336.05168 48729.223 48729.223 1526.4401 1526.4401 25000 -12760.881 -12760.881 -12931.939 -12931.939 330.92478 330.92478 48760.16 48760.16 254.33987 254.33987 Loop time of 73.2863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.357 hours/ns, 13.645 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.019 | 73.019 | 73.019 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09115 | 0.09115 | 0.09115 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.21 Other | | 0.02428 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27768e+06 ave 1.27768e+06 max 1.27768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277680 Ave neighs/atom = 319.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.464344703507, Press = 2.05041644805206 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12760.881 -12760.881 -12931.939 -12931.939 330.92478 330.92478 48760.16 48760.16 254.33987 254.33987 26000 -12756.294 -12756.294 -12927.697 -12927.697 331.58921 331.58921 48811.771 48811.771 -757.79346 -757.79346 Loop time of 76.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.342 hours/ns, 13.016 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.578 | 76.578 | 76.578 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076587 | 0.076587 | 0.076587 | 0.0 | 0.10 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15677 | 0.15677 | 0.15677 | 0.0 | 0.20 Other | | 0.01922 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277906 Ave neighs/atom = 319.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.459220097089, Press = -1.82709327957074 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12756.294 -12756.294 -12927.697 -12927.697 331.58921 331.58921 48811.771 48811.771 -757.79346 -757.79346 27000 -12753.363 -12753.363 -12926.47 -12926.47 334.88642 334.88642 48764.897 48764.897 770.17702 770.17702 Loop time of 76.7506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.320 hours/ns, 13.029 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.448 | 76.448 | 76.448 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074966 | 0.074966 | 0.074966 | 0.0 | 0.10 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20678 | 0.20678 | 0.20678 | 0.0 | 0.27 Other | | 0.02052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27719e+06 ave 1.27719e+06 max 1.27719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277186 Ave neighs/atom = 319.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.43356777434, Press = -1.15162416328523 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12753.363 -12753.363 -12926.47 -12926.47 334.88642 334.88642 48764.897 48764.897 770.17702 770.17702 28000 -12759.764 -12759.764 -12932.252 -12932.252 333.68866 333.68866 48823.47 48823.47 -1432.4104 -1432.4104 Loop time of 71.073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.070 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.75 | 70.75 | 70.75 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07701 | 0.07701 | 0.07701 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21428 | 0.21428 | 0.21428 | 0.0 | 0.30 Other | | 0.0317 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27742e+06 ave 1.27742e+06 max 1.27742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277416 Ave neighs/atom = 319.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.501570712143, Press = 1.47481184885278 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12759.764 -12759.764 -12932.252 -12932.252 333.68866 333.68866 48823.47 48823.47 -1432.4104 -1432.4104 29000 -12753.631 -12753.631 -12927.507 -12927.507 336.37499 336.37499 48850.045 48850.045 -1877.2903 -1877.2903 Loop time of 72.2262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.063 hours/ns, 13.845 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.93 | 71.93 | 71.93 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074939 | 0.074939 | 0.074939 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.2022 | 0.2022 | 0.2022 | 0.0 | 0.28 Other | | 0.01898 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27738e+06 ave 1.27738e+06 max 1.27738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277376 Ave neighs/atom = 319.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.612024701104, Press = -4.40965751888215 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12753.631 -12753.631 -12927.507 -12927.507 336.37499 336.37499 48850.045 48850.045 -1877.2903 -1877.2903 30000 -12758.64 -12758.64 -12929.032 -12929.032 329.63483 329.63483 48730.122 48730.122 1626.2187 1626.2187 Loop time of 77.1824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.440 hours/ns, 12.956 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.877 | 76.877 | 76.877 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07263 | 0.07263 | 0.07263 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21289 | 0.21289 | 0.21289 | 0.0 | 0.28 Other | | 0.01942 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2772e+06 ave 1.2772e+06 max 1.2772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277202 Ave neighs/atom = 319.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676881509232, Press = -0.66010807114012 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12758.64 -12758.64 -12929.032 -12929.032 329.63483 329.63483 48730.122 48730.122 1626.2187 1626.2187 31000 -12753.161 -12753.161 -12926.148 -12926.148 334.65397 334.65397 48796.2 48796.2 -49.738277 -49.738277 Loop time of 74.1936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.609 hours/ns, 13.478 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.923 | 73.923 | 73.923 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062427 | 0.062427 | 0.062427 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.25 Other | | 0.01933 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27749e+06 ave 1.27749e+06 max 1.27749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277490 Ave neighs/atom = 319.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753950247586, Press = 1.17957555348807 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12753.161 -12753.161 -12926.148 -12926.148 334.65397 334.65397 48796.2 48796.2 -49.738277 -49.738277 32000 -12761.949 -12761.949 -12934.179 -12934.179 333.18947 333.18947 48806.208 48806.208 -1104.1501 -1104.1501 Loop time of 63.0408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.511 hours/ns, 15.863 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.789 | 62.789 | 62.789 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06195 | 0.06195 | 0.06195 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17021 | 0.17021 | 0.17021 | 0.0 | 0.27 Other | | 0.01922 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27699e+06 ave 1.27699e+06 max 1.27699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276994 Ave neighs/atom = 319.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70418790388, Press = -1.59081983336918 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12761.949 -12761.949 -12934.179 -12934.179 333.18947 333.18947 48806.208 48806.208 -1104.1501 -1104.1501 33000 -12758.757 -12758.757 -12929.685 -12929.685 330.67243 330.67243 48711.557 48711.557 1907.8071 1907.8071 Loop time of 59.9796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.661 hours/ns, 16.672 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.748 | 59.748 | 59.748 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061859 | 0.061859 | 0.061859 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.25 Other | | 0.01926 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27785e+06 ave 1.27785e+06 max 1.27785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277850 Ave neighs/atom = 319.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712209114095, Press = -1.6233401625026 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12758.757 -12758.757 -12929.685 -12929.685 330.67243 330.67243 48711.557 48711.557 1907.8071 1907.8071 34000 -12751.439 -12751.439 -12924.155 -12924.155 334.13106 334.13106 48787.12 48787.12 219.25858 219.25858 Loop time of 62.8704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.464 hours/ns, 15.906 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.634 | 62.634 | 62.634 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067347 | 0.067347 | 0.067347 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.24 Other | | 0.0192 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27778e+06 ave 1.27778e+06 max 1.27778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277778 Ave neighs/atom = 319.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75592512338, Press = 2.44058103340689 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12751.439 -12751.439 -12924.155 -12924.155 334.13106 334.13106 48787.12 48787.12 219.25858 219.25858 35000 -12759.16 -12759.16 -12927.555 -12927.555 325.77185 325.77185 48821.525 48821.525 -1023.2401 -1023.2401 Loop time of 61.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.074 hours/ns, 16.269 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.211 | 61.211 | 61.211 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085772 | 0.085772 | 0.085772 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.25 Other | | 0.01898 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27711e+06 ave 1.27711e+06 max 1.27711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277114 Ave neighs/atom = 319.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812794863164, Press = -0.546859787442901 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12759.16 -12759.16 -12927.555 -12927.555 325.77185 325.77185 48821.525 48821.525 -1023.2401 -1023.2401 36000 -12756.768 -12756.768 -12926.327 -12926.327 328.02372 328.02372 48804.235 48804.235 -481.68707 -481.68707 Loop time of 61.7363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.149 hours/ns, 16.198 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.5 | 61.5 | 61.5 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066873 | 0.066873 | 0.066873 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.24 Other | | 0.0191 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27712e+06 ave 1.27712e+06 max 1.27712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277122 Ave neighs/atom = 319.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859270697433, Press = -1.23413875102264 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12756.768 -12756.768 -12926.327 -12926.327 328.02372 328.02372 48804.235 48804.235 -481.68707 -481.68707 37000 -12758.599 -12758.599 -12927.432 -12927.432 326.61913 326.61913 48746.789 48746.789 1062.3388 1062.3388 Loop time of 64.4242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.896 hours/ns, 15.522 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.151 | 64.151 | 64.151 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062413 | 0.062413 | 0.062413 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1918 | 0.1918 | 0.1918 | 0.0 | 0.30 Other | | 0.01933 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27719e+06 ave 1.27719e+06 max 1.27719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277186 Ave neighs/atom = 319.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892928477139, Press = -1.33517276981875 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12758.599 -12758.599 -12927.432 -12927.432 326.61913 326.61913 48746.789 48746.789 1062.3388 1062.3388 38000 -12751.871 -12751.871 -12929.55 -12929.55 343.73114 343.73114 48775.464 48775.464 309.83486 309.83486 Loop time of 60.4332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.787 hours/ns, 16.547 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.19 | 60.19 | 60.19 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061397 | 0.061397 | 0.061397 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.25 Other | | 0.032 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 10 0 0 0 0 FullNghs: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279470 Ave neighs/atom = 319.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.350665805128, Press = 1.1922970801822 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12840.755 -12840.755 -12975.131 -12975.131 259.95939 259.95939 48585.898 48585.898 1562.6863 1562.6863 39000 -12841.583 -12841.583 -12973.73 -12973.73 255.64878 255.64878 48592.14 48592.14 1292.2309 1292.2309 Loop time of 59.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.661 hours/ns, 16.672 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.751 | 59.751 | 59.751 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061712 | 0.061712 | 0.061712 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.25 Other | | 0.0186 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27939e+06 ave 1.27939e+06 max 1.27939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279394 Ave neighs/atom = 319.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.308601004099, Press = 2.13107225326569 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12841.583 -12841.583 -12973.73 -12973.73 255.64878 255.64878 48592.14 48592.14 1292.2309 1292.2309 40000 -12844.005 -12844.005 -12973.17 -12973.17 249.87926 249.87926 48643.342 48643.342 -184.16492 -184.16492 Loop time of 62.2374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.288 hours/ns, 16.068 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.991 | 61.991 | 61.991 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062721 | 0.062721 | 0.062721 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.26 Other | | 0.01912 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27938e+06 ave 1.27938e+06 max 1.27938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279380 Ave neighs/atom = 319.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.293948256177, Press = 1.61679779018445 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12844.005 -12844.005 -12973.17 -12973.17 249.87926 249.87926 48643.342 48643.342 -184.16492 -184.16492 41000 -12840.404 -12840.404 -12970.349 -12970.349 251.38698 251.38698 48685.371 48685.371 -1106.2475 -1106.2475 Loop time of 63.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.534 hours/ns, 15.842 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.889 | 62.889 | 62.889 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06209 | 0.06209 | 0.06209 | 0.0 | 0.10 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.24 Other | | 0.019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27943e+06 ave 1.27943e+06 max 1.27943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279428 Ave neighs/atom = 319.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.332813128629, Press = 1.17036578236747 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12840.404 -12840.404 -12970.349 -12970.349 251.38698 251.38698 48685.371 48685.371 -1106.2475 -1106.2475 42000 -12844.871 -12844.871 -12973.748 -12973.748 249.32206 249.32206 48681.635 48681.635 -1163.6506 -1163.6506 Loop time of 59.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.630 hours/ns, 16.703 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.636 | 59.636 | 59.636 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061714 | 0.061714 | 0.061714 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.25 Other | | 0.01902 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279052 Ave neighs/atom = 319.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.337932658911, Press = 1.49920358501921 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12844.871 -12844.871 -12973.748 -12973.748 249.32206 249.32206 48681.635 48681.635 -1163.6506 -1163.6506 43000 -12843.147 -12843.147 -12970.699 -12970.699 246.75783 246.75783 48729.243 48729.243 -2425.9626 -2425.9626 Loop time of 58.6572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.294 hours/ns, 17.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.426 | 58.426 | 58.426 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062085 | 0.062085 | 0.062085 | 0.0 | 0.11 Output | 2.408e-0| 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.26 Other | | 0.01867 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279090 Ave neighs/atom = 319.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410142715186, Press = 1.53450084886418 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12819.31 -12819.31 -12961.309 -12961.309 274.70671 274.70671 48675.643 48675.643 22.252425 22.252425 44000 -12817.763 -12817.763 -12960.26 -12960.26 275.67023 275.67023 48658.281 48658.281 644.49258 644.49258 Loop time of 59.0598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.405 hours/ns, 16.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.828 | 58.828 | 58.828 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062188 | 0.062188 | 0.062188 | 0.0 | 0.11 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.25 Other | | 0.01891 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278982 Ave neighs/atom = 319.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39582904627, Press = 0.931920941455493 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12817.763 -12817.763 -12960.26 -12960.26 275.67023 275.67023 48658.281 48658.281 644.49258 644.49258 45000 -12822.699 -12822.699 -12963.464 -12963.464 272.3197 272.3197 48647.561 48647.561 700.7833 700.7833 Loop time of 56.1795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.605 hours/ns, 17.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.953 | 55.953 | 55.953 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06013 | 0.06013 | 0.06013 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.26 Other | | 0.01847 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278976 Ave neighs/atom = 319.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425613831032, Press = 0.251136879539954 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12822.699 -12822.699 -12963.464 -12963.464 272.3197 272.3197 48647.561 48647.561 700.7833 700.7833 46000 -12818.071 -12818.071 -12959.901 -12959.901 274.37865 274.37865 48636.448 48636.448 1207.8782 1207.8782 Loop time of 55.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.011 | 55.011 | 55.011 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059983 | 0.059983 | 0.059983 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14572 | 0.14572 | 0.14572 | 0.0 | 0.26 Other | | 0.01824 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27916e+06 ave 1.27916e+06 max 1.27916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279160 Ave neighs/atom = 319.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400345991081, Press = 0.416913575128277 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12818.071 -12818.071 -12959.901 -12959.901 274.37865 274.37865 48636.448 48636.448 1207.8782 1207.8782 47000 -12819.697 -12819.697 -12963.935 -12963.935 279.03661 279.03661 48638.122 48638.122 1018.5754 1018.5754 Loop time of 55.8271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.508 hours/ns, 17.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.602 | 55.602 | 55.602 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060091 | 0.060091 | 0.060091 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14667 | 0.14667 | 0.14667 | 0.0 | 0.26 Other | | 0.01823 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27903e+06 ave 1.27903e+06 max 1.27903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279032 Ave neighs/atom = 319.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393908804629, Press = -0.0891584751017527 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12819.697 -12819.697 -12963.935 -12963.935 279.03661 279.03661 48638.122 48638.122 1018.5754 1018.5754 48000 -12822.393 -12822.393 -12962.65 -12962.65 271.33639 271.33639 48633.341 48633.341 1163.6542 1163.6542 Loop time of 55.472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.409 hours/ns, 18.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.248 | 55.248 | 55.248 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059794 | 0.059794 | 0.059794 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14621 | 0.14621 | 0.14621 | 0.0 | 0.26 Other | | 0.01827 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279120 Ave neighs/atom = 319.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404520351657, Press = -0.060153321175332 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12822.393 -12822.393 -12962.65 -12962.65 271.33639 271.33639 48633.341 48633.341 1163.6542 1163.6542 49000 -12819.352 -12819.352 -12961.888 -12961.888 275.7447 275.7447 48644.613 48644.613 854.36129 854.36129 Loop time of 54.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.232 hours/ns, 18.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.611 | 54.611 | 54.611 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059998 | 0.059998 | 0.059998 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.27 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2792e+06 ave 1.2792e+06 max 1.2792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279202 Ave neighs/atom = 319.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408478072252, Press = 0.17805731834029 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12819.352 -12819.352 -12961.888 -12961.888 275.7447 275.7447 48644.613 48644.613 854.36129 854.36129 50000 -12821.911 -12821.911 -12964.421 -12964.421 275.69404 275.69404 48633.364 48633.364 1153.5111 1153.5111 Loop time of 56.1145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.587 hours/ns, 17.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.889 | 55.889 | 55.889 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060349 | 0.060349 | 0.060349 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.26 Other | | 0.01835 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279092 Ave neighs/atom = 319.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397606250741, Press = -0.474693687855519 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12821.911 -12821.911 -12964.421 -12964.421 275.69404 275.69404 48633.364 48633.364 1153.5111 1153.5111 51000 -12819.178 -12819.178 -12960.722 -12960.722 273.8268 273.8268 48654.334 48654.334 753.4458 753.4458 Loop time of 55.6225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.451 hours/ns, 17.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.397 | 55.397 | 55.397 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059869 | 0.059869 | 0.059869 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.27 Other | | 0.0182 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27924e+06 ave 1.27924e+06 max 1.27924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279236 Ave neighs/atom = 319.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422660267973, Press = -0.661261519828875 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12819.178 -12819.178 -12960.722 -12960.722 273.8268 273.8268 48654.334 48654.334 753.4458 753.4458 52000 -12823.156 -12823.156 -12963.12 -12963.12 270.76978 270.76978 48705.44 48705.44 -942.21721 -942.21721 Loop time of 55.8647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.518 hours/ns, 17.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.639 | 55.639 | 55.639 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060122 | 0.060122 | 0.060122 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14712 | 0.14712 | 0.14712 | 0.0 | 0.26 Other | | 0.01841 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278950 Ave neighs/atom = 319.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448271617725, Press = -1.12461364445923 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12823.156 -12823.156 -12963.12 -12963.12 270.76978 270.76978 48705.44 48705.44 -942.21721 -942.21721 53000 -12820.178 -12820.178 -12962.835 -12962.835 275.97985 275.97985 48724.232 48724.232 -1502.0316 -1502.0316 Loop time of 55.9116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.531 hours/ns, 17.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.684 | 55.684 | 55.684 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060826 | 0.060826 | 0.060826 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.26 Other | | 0.01981 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278962 Ave neighs/atom = 319.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45196198295, Press = -0.549263807110052 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12820.178 -12820.178 -12962.835 -12962.835 275.97985 275.97985 48724.232 48724.232 -1502.0316 -1502.0316 54000 -12821.082 -12821.082 -12962.56 -12962.56 273.69909 273.69909 48693.14 48693.14 -575.9618 -575.9618 Loop time of 55.4123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.392 hours/ns, 18.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.188 | 55.188 | 55.188 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059929 | 0.059929 | 0.059929 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.26 Other | | 0.01823 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27901e+06 ave 1.27901e+06 max 1.27901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279012 Ave neighs/atom = 319.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412234334561, Press = 0.263247686969906 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12821.082 -12821.082 -12962.56 -12962.56 273.69909 273.69909 48693.14 48693.14 -575.9618 -575.9618 55000 -12820.566 -12820.566 -12962.792 -12962.792 275.14608 275.14608 48713.79 48713.79 -1041.5217 -1041.5217 Loop time of 55.5187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.422 hours/ns, 18.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.294 | 55.294 | 55.294 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059966 | 0.059966 | 0.059966 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.26 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278962 Ave neighs/atom = 319.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418523749161, Press = 0.715164662627119 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12820.566 -12820.566 -12962.792 -12962.792 275.14608 275.14608 48713.79 48713.79 -1041.5217 -1041.5217 56000 -12826.998 -12826.998 -12965.218 -12965.218 267.39685 267.39685 48681.194 48681.194 -337.96591 -337.96591 Loop time of 55.4575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.405 hours/ns, 18.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.233 | 55.233 | 55.233 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059894 | 0.059894 | 0.059894 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.26 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278948 Ave neighs/atom = 319.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383976391033, Press = 1.0648624600157 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12826.998 -12826.998 -12965.218 -12965.218 267.39685 267.39685 48681.194 48681.194 -337.96591 -337.96591 57000 -12818.12 -12818.12 -12962.427 -12962.427 279.17194 279.17194 48648.764 48648.764 857.21033 857.21033 Loop time of 56.0108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.559 hours/ns, 17.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.786 | 55.786 | 55.786 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060018 | 0.060018 | 0.060018 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14683 | 0.14683 | 0.14683 | 0.0 | 0.26 Other | | 0.01825 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27913e+06 ave 1.27913e+06 max 1.27913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279130 Ave neighs/atom = 319.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.35599568252, Press = 1.26880179157665 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12818.12 -12818.12 -12962.427 -12962.427 279.17194 279.17194 48648.764 48648.764 857.21033 857.21033 58000 -12820.064 -12820.064 -12960.461 -12960.461 271.60799 271.60799 48628.643 48628.643 1512.1695 1512.1695 Loop time of 54.8521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.237 hours/ns, 18.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.628 | 54.628 | 54.628 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059623 | 0.059623 | 0.059623 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14637 | 0.14637 | 0.14637 | 0.0 | 0.27 Other | | 0.01817 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279116 Ave neighs/atom = 319.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361226404744, Press = 0.737632249110583 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12820.064 -12820.064 -12960.461 -12960.461 271.60799 271.60799 48628.643 48628.643 1512.1695 1512.1695 59000 -12821.752 -12821.752 -12962.004 -12962.004 271.3265 271.3265 48643.527 48643.527 1005.0943 1005.0943 Loop time of 55.466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.407 hours/ns, 18.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.242 | 55.242 | 55.242 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059965 | 0.059965 | 0.059965 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.26 Other | | 0.01815 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27901e+06 ave 1.27901e+06 max 1.27901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279012 Ave neighs/atom = 319.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389950193547, Press = 0.260355338842031 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12821.752 -12821.752 -12962.004 -12962.004 271.3265 271.3265 48643.527 48643.527 1005.0943 1005.0943 60000 -12822.109 -12822.109 -12962.966 -12962.966 272.49737 272.49737 48629.826 48629.826 1361.4692 1361.4692 Loop time of 55.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.490 hours/ns, 17.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.539 | 55.539 | 55.539 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060057 | 0.060057 | 0.060057 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14669 | 0.14669 | 0.14669 | 0.0 | 0.26 Other | | 0.01831 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27893e+06 ave 1.27893e+06 max 1.27893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278934 Ave neighs/atom = 319.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406277304952, Press = 0.214182118062768 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12822.109 -12822.109 -12962.966 -12962.966 272.49737 272.49737 48629.826 48629.826 1361.4692 1361.4692 61000 -12824.412 -12824.412 -12964.125 -12964.125 270.28413 270.28413 48644.384 48644.384 860.50224 860.50224 Loop time of 54.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.278 hours/ns, 18.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.776 | 54.776 | 54.776 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 0.26 Other | | 0.01811 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2791e+06 ave 1.2791e+06 max 1.2791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279104 Ave neighs/atom = 319.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414201465974, Press = -0.185158152306262 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12824.412 -12824.412 -12964.125 -12964.125 270.28413 270.28413 48644.384 48644.384 860.50224 860.50224 62000 -12819.384 -12819.384 -12963.362 -12963.362 278.53599 278.53599 48665.66 48665.66 328.21939 328.21939 Loop time of 54.9888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.275 hours/ns, 18.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.765 | 54.765 | 54.765 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059584 | 0.059584 | 0.059584 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 0.27 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2791e+06 ave 1.2791e+06 max 1.2791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279098 Ave neighs/atom = 319.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400357723905, Press = -0.265448670602596 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12819.384 -12819.384 -12963.362 -12963.362 278.53599 278.53599 48665.66 48665.66 328.21939 328.21939 63000 -12824.694 -12824.694 -12964.81 -12964.81 271.06442 271.06442 48669.374 48669.374 55.581117 55.581117 Loop time of 55.1573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.321 hours/ns, 18.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.933 | 54.933 | 54.933 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059916 | 0.059916 | 0.059916 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.27 Other | | 0.01812 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27904e+06 ave 1.27904e+06 max 1.27904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279042 Ave neighs/atom = 319.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374195976534, Press = -0.989448573094262 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12824.694 -12824.694 -12964.81 -12964.81 271.06442 271.06442 48669.374 48669.374 55.581117 55.581117 64000 -12817.468 -12817.468 -12958.812 -12958.812 273.44032 273.44032 48700.44 48700.44 -345.40475 -345.40475 Loop time of 54.8928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.248 hours/ns, 18.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.669 | 54.669 | 54.669 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059587 | 0.059587 | 0.059587 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14591 | 0.14591 | 0.14591 | 0.0 | 0.27 Other | | 0.01804 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278990 Ave neighs/atom = 319.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376660300775, Press = -0.82313594413282 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12817.468 -12817.468 -12958.812 -12958.812 273.44032 273.44032 48700.44 48700.44 -345.40475 -345.40475 65000 -12821.326 -12821.326 -12963.612 -12963.612 275.26218 275.26218 48710.746 48710.746 -1073.8125 -1073.8125 Loop time of 57.0361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.843 hours/ns, 17.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.808 | 56.808 | 56.808 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060787 | 0.060787 | 0.060787 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.26 Other | | 0.01854 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27887e+06 ave 1.27887e+06 max 1.27887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278872 Ave neighs/atom = 319.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375628550054, Press = -0.253548580627266 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12821.326 -12821.326 -12963.612 -12963.612 275.26218 275.26218 48710.746 48710.746 -1073.8125 -1073.8125 66000 -12818.201 -12818.201 -12960.909 -12960.909 276.0778 276.0778 48730.062 48730.062 -1553.8257 -1553.8257 Loop time of 54.3321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.092 hours/ns, 18.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.109 | 54.109 | 54.109 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059854 | 0.059854 | 0.059854 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.27 Other | | 0.01819 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279018 Ave neighs/atom = 319.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369442887581, Press = 0.0450195274453226 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12818.201 -12818.201 -12960.909 -12960.909 276.0778 276.0778 48730.062 48730.062 -1553.8257 -1553.8257 67000 -12822.412 -12822.412 -12964.466 -12964.466 274.81252 274.81252 48707.989 48707.989 -1005.6043 -1005.6043 Loop time of 55.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.348 hours/ns, 18.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.027 | 55.027 | 55.027 | 55.013 | 55.013 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060029 | 0.060029 | 0.060029 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.26 Other | | 0.01831 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27807e+06 ave 1.27807e+06 max 1.27807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278074 Ave neighs/atom = 319.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858859960306, Press = -1.40001416197579 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12779.019 -12779.019 -12939.952 -12939.952 311.33496 311.33496 48773.406 48773.406 -953.48317 -953.48317 68000 -12771.799 -12771.799 -12935.006 -12935.006 315.73507 315.73507 48708.265 48708.265 1355.4541 1355.4541 Loop time of 55.6841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.468 hours/ns, 17.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.458 | 55.458 | 55.458 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060593 | 0.060593 | 0.060593 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.26 Other | | 0.01843 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27799e+06 ave 1.27799e+06 max 1.27799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277986 Ave neighs/atom = 319.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868130030661, Press = 0.694338845288614 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12771.799 -12771.799 -12935.006 -12935.006 315.73507 315.73507 48708.265 48708.265 1355.4541 1355.4541 69000 -12779.943 -12779.943 -12939.437 -12939.437 308.55204 308.55204 48760.023 48760.023 -493.30535 -493.30535 Loop time of 52.0603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.461 hours/ns, 19.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.842 | 51.842 | 51.842 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 0.27 Other | | 0.01775 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27807e+06 ave 1.27807e+06 max 1.27807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278072 Ave neighs/atom = 319.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890306825328, Press = -1.03893253507281 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12779.943 -12779.943 -12939.437 -12939.437 308.55204 308.55204 48760.023 48760.023 -493.30535 -493.30535 70000 -12777.361 -12777.361 -12940.192 -12940.192 315.00759 315.00759 48748.722 48748.722 98.434389 98.434389 Loop time of 49.9 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.861 hours/ns, 20.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.686 | 49.686 | 49.686 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057168 | 0.057168 | 0.057168 | 0.0 | 0.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.13972 | 0.13972 | 0.13972 | 0.0 | 0.28 Other | | 0.01737 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27802e+06 ave 1.27802e+06 max 1.27802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278020 Ave neighs/atom = 319.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898397260948, Press = -0.280590714782414 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12777.361 -12777.361 -12940.192 -12940.192 315.00759 315.00759 48748.722 48748.722 98.434389 98.434389 71000 -12782.083 -12782.083 -12944.223 -12944.223 313.67243 313.67243 48744.467 48744.467 -411.94605 -411.94605 Loop time of 49.2411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.678 hours/ns, 20.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.028 | 49.028 | 49.028 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056755 | 0.056755 | 0.056755 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.28 Other | | 0.0172 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277914 Ave neighs/atom = 319.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895564329198, Press = -0.842252908939935 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12782.083 -12782.083 -12944.223 -12944.223 313.67243 313.67243 48744.467 48744.467 -411.94605 -411.94605 72000 -12777.411 -12777.411 -12939.273 -12939.273 313.13236 313.13236 48718.441 48718.441 946.66529 946.66529 Loop time of 54.2816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.078 hours/ns, 18.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.054 | 54.054 | 54.054 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061037 | 0.061037 | 0.061037 | 0.0 | 0.11 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.27 Other | | 0.0189 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27831e+06 ave 1.27831e+06 max 1.27831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278312 Ave neighs/atom = 319.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869452721085, Press = 0.0196704050578215 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12777.411 -12777.411 -12939.273 -12939.273 313.13236 313.13236 48718.441 48718.441 946.66529 946.66529 73000 -12775.293 -12775.293 -12939.519 -12939.519 317.70689 317.70689 48779.131 48779.131 -835.87492 -835.87492 Loop time of 52.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.626 hours/ns, 18.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.432 | 52.432 | 52.432 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059952 | 0.059952 | 0.059952 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14334 | 0.14334 | 0.14334 | 0.0 | 0.27 Other | | 0.01812 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278062 Ave neighs/atom = 319.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851965651183, Press = -1.25211058008694 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12775.293 -12775.293 -12939.519 -12939.519 317.70689 317.70689 48779.131 48779.131 -835.87492 -835.87492 74000 -12783.334 -12783.334 -12944.062 -12944.062 310.93989 310.93989 48714.49 48714.49 491.25984 491.25984 Loop time of 52.1471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.485 hours/ns, 19.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.926 | 51.926 | 51.926 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059601 | 0.059601 | 0.059601 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14348 | 0.14348 | 0.14348 | 0.0 | 0.28 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27785e+06 ave 1.27785e+06 max 1.27785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277848 Ave neighs/atom = 319.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846774067633, Press = 0.13210528385312 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12783.334 -12783.334 -12944.062 -12944.062 310.93989 310.93989 48714.49 48714.49 491.25984 491.25984 75000 -12777.429 -12777.429 -12940.526 -12940.526 315.52216 315.52216 48768.268 48768.268 -570.09488 -570.09488 Loop time of 53.7239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.923 hours/ns, 18.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.499 | 53.499 | 53.499 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060338 | 0.060338 | 0.060338 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14618 | 0.14618 | 0.14618 | 0.0 | 0.27 Other | | 0.01831 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27821e+06 ave 1.27821e+06 max 1.27821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278214 Ave neighs/atom = 319.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832445116088, Press = -1.14007207114463 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12777.429 -12777.429 -12940.526 -12940.526 315.52216 315.52216 48768.268 48768.268 -570.09488 -570.09488 76000 -12784.013 -12784.013 -12942.129 -12942.129 305.887 305.887 48718.497 48718.497 508.4832 508.4832 Loop time of 51.8725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.409 hours/ns, 19.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.653 | 51.653 | 51.653 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059217 | 0.059217 | 0.059217 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14272 | 0.14272 | 0.14272 | 0.0 | 0.28 Other | | 0.01803 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27785e+06 ave 1.27785e+06 max 1.27785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277852 Ave neighs/atom = 319.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811255022988, Press = 0.182746120419738 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12784.013 -12784.013 -12942.129 -12942.129 305.887 305.887 48718.497 48718.497 508.4832 508.4832 77000 -12777.326 -12777.326 -12938.078 -12938.078 310.98534 310.98534 48760.897 48760.897 -245.72306 -245.72306 Loop time of 52.0411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.456 hours/ns, 19.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.821 | 51.821 | 51.821 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059495 | 0.059495 | 0.059495 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.27 Other | | 0.0179 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27826e+06 ave 1.27826e+06 max 1.27826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278258 Ave neighs/atom = 319.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796888570313, Press = -0.88993552981263 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12777.326 -12777.326 -12938.078 -12938.078 310.98534 310.98534 48760.897 48760.897 -245.72306 -245.72306 78000 -12778.842 -12778.842 -12938.138 -12938.138 308.16801 308.16801 48742.298 48742.298 143.65167 143.65167 Loop time of 53.1894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.775 hours/ns, 18.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.966 | 52.966 | 52.966 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060129 | 0.060129 | 0.060129 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14483 | 0.14483 | 0.14483 | 0.0 | 0.27 Other | | 0.01815 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277864 Ave neighs/atom = 319.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836859882251, Press = -0.459811454447092 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12778.842 -12778.842 -12938.138 -12938.138 308.16801 308.16801 48742.298 48742.298 143.65167 143.65167 79000 -12775.495 -12775.495 -12938.892 -12938.892 316.10287 316.10287 48745.606 48745.606 256.65227 256.65227 Loop time of 52.8525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.681 hours/ns, 18.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.631 | 52.631 | 52.631 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.27 Other | | 0.01823 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278102 Ave neighs/atom = 319.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841787266753, Press = -0.953669926869942 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12775.495 -12775.495 -12938.892 -12938.892 316.10287 316.10287 48745.606 48745.606 256.65227 256.65227 80000 -12779.784 -12779.784 -12940.295 -12940.295 310.51855 310.51855 48773.557 48773.557 -634.86502 -634.86502 Loop time of 52.1017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.473 hours/ns, 19.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.88 | 51.88 | 51.88 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059749 | 0.059749 | 0.059749 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14349 | 0.14349 | 0.14349 | 0.0 | 0.28 Other | | 0.01801 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278038 Ave neighs/atom = 319.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824585138185, Press = 0.195269648977082 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12779.784 -12779.784 -12940.295 -12940.295 310.51855 310.51855 48773.557 48773.557 -634.86502 -634.86502 81000 -12780.248 -12780.248 -12941.621 -12941.621 312.18653 312.18653 48699.146 48699.146 1324.7368 1324.7368 Loop time of 53.0369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.732 hours/ns, 18.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.814 | 52.814 | 52.814 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060279 | 0.060279 | 0.060279 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 0.27 Other | | 0.01833 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27776e+06 ave 1.27776e+06 max 1.27776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277760 Ave neighs/atom = 319.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816471063848, Press = -1.39873025957844 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12780.248 -12780.248 -12941.621 -12941.621 312.18653 312.18653 48699.146 48699.146 1324.7368 1324.7368 82000 -12774.994 -12774.994 -12940.9 -12940.9 320.95565 320.95565 48763.749 48763.749 -411.28832 -411.28832 Loop time of 52.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.455 hours/ns, 19.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.818 | 51.818 | 51.818 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059103 | 0.059103 | 0.059103 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14247 | 0.14247 | 0.14247 | 0.0 | 0.27 Other | | 0.01794 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278042 Ave neighs/atom = 319.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811403195878, Press = 0.213975363503668 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12774.994 -12774.994 -12940.9 -12940.9 320.95565 320.95565 48763.749 48763.749 -411.28832 -411.28832 83000 -12780.525 -12780.525 -12939.588 -12939.588 307.71783 307.71783 48733.595 48733.595 544.59704 544.59704 Loop time of 52.326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.535 hours/ns, 19.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.105 | 52.105 | 52.105 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059972 | 0.059972 | 0.059972 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.27 Other | | 0.01812 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278050 Ave neighs/atom = 319.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828384862026, Press = -0.782159016529789 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12780.525 -12780.525 -12939.588 -12939.588 307.71783 307.71783 48733.595 48733.595 544.59704 544.59704 84000 -12780.882 -12780.882 -12939.958 -12939.958 307.7434 307.7434 48738.727 48738.727 154.15091 154.15091 Loop time of 50.2134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.948 hours/ns, 19.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.997 | 49.997 | 49.997 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058386 | 0.058386 | 0.058386 | 0.0 | 0.12 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.28 Other | | 0.01761 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278062 Ave neighs/atom = 319.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844203790489, Press = -0.443484430850803 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12780.882 -12780.882 -12939.958 -12939.958 307.7434 307.7434 48738.727 48738.727 154.15091 154.15091 85000 -12772.892 -12772.892 -12936.932 -12936.932 317.34516 317.34516 48786.755 48786.755 -825.85602 -825.85602 Loop time of 49.0229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.762 ns/day, 13.617 hours/ns, 20.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.809 | 48.809 | 48.809 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057791 | 0.057791 | 0.057791 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1391 | 0.1391 | 0.1391 | 0.0 | 0.28 Other | | 0.01738 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27809e+06 ave 1.27809e+06 max 1.27809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278094 Ave neighs/atom = 319.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856377053371, Press = -0.680943178848963 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12772.892 -12772.892 -12936.932 -12936.932 317.34516 317.34516 48786.755 48786.755 -825.85602 -825.85602 86000 -12779.802 -12779.802 -12940.979 -12940.979 311.80749 311.80749 48710.604 48710.604 1113.3176 1113.3176 Loop time of 45.7749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.715 hours/ns, 21.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.568 | 45.568 | 45.568 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055613 | 0.055613 | 0.055613 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13461 | 0.13461 | 0.13461 | 0.0 | 0.29 Other | | 0.01635 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277830 Ave neighs/atom = 319.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867270042591, Press = -0.116005079552883 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12779.802 -12779.802 -12940.979 -12940.979 311.80749 311.80749 48710.604 48710.604 1113.3176 1113.3176 87000 -12773.548 -12773.548 -12938.219 -12938.219 318.56792 318.56792 48799.142 48799.142 -1194.3827 -1194.3827 Loop time of 45.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.501 | 45.501 | 45.501 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055294 | 0.055294 | 0.055294 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.29 Other | | 0.01626 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278130 Ave neighs/atom = 319.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896797295688, Press = -0.752366109862762 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12773.548 -12773.548 -12938.219 -12938.219 318.56792 318.56792 48799.142 48799.142 -1194.3827 -1194.3827 88000 -12779.867 -12779.867 -12941.955 -12941.955 313.57122 313.57122 48709.236 48709.236 989.5449 989.5449 Loop time of 46.4281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.897 hours/ns, 21.539 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.219 | 46.219 | 46.219 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055636 | 0.055636 | 0.055636 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13716 | 0.13716 | 0.13716 | 0.0 | 0.30 Other | | 0.01647 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27759e+06 ave 1.27759e+06 max 1.27759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277590 Ave neighs/atom = 319.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911328934336, Press = -0.307773396621994 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12779.867 -12779.867 -12941.955 -12941.955 313.57122 313.57122 48709.236 48709.236 989.5449 989.5449 89000 -12778.237 -12778.237 -12936.89 -12936.89 306.92503 306.92503 48786.056 48786.056 -925.77092 -925.77092 Loop time of 45.7444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.707 hours/ns, 21.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.538 | 45.538 | 45.538 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055321 | 0.055321 | 0.055321 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13477 | 0.13477 | 0.13477 | 0.0 | 0.29 Other | | 0.01638 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27823e+06 ave 1.27823e+06 max 1.27823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278234 Ave neighs/atom = 319.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925669077805, Press = -0.513906171516007 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12778.237 -12778.237 -12936.89 -12936.89 306.92503 306.92503 48786.056 48786.056 -925.77092 -925.77092 90000 -12780.813 -12780.813 -12942.51 -12942.51 312.8123 312.8123 48712.221 48712.221 917.14834 917.14834 Loop time of 46.5573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.933 hours/ns, 21.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.349 | 46.349 | 46.349 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055847 | 0.055847 | 0.055847 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13599 | 0.13599 | 0.13599 | 0.0 | 0.29 Other | | 0.01646 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27764e+06 ave 1.27764e+06 max 1.27764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277642 Ave neighs/atom = 319.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913187198676, Press = -0.496556391052268 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12780.813 -12780.813 -12942.51 -12942.51 312.8123 312.8123 48712.221 48712.221 917.14834 917.14834 91000 -12774.728 -12774.728 -12936.757 -12936.757 313.45647 313.45647 48773.26 48773.26 -470.41932 -470.41932 Loop time of 45.7395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.705 hours/ns, 21.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.533 | 45.533 | 45.533 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055156 | 0.055156 | 0.055156 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1348 | 0.1348 | 0.1348 | 0.0 | 0.29 Other | | 0.01624 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27814e+06 ave 1.27814e+06 max 1.27814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278136 Ave neighs/atom = 319.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90173797161, Press = -0.227637336155163 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12774.728 -12774.728 -12936.757 -12936.757 313.45647 313.45647 48773.26 48773.26 -470.41932 -470.41932 92000 -12779.318 -12779.318 -12938.276 -12938.276 307.51499 307.51499 48707.833 48707.833 1147.5136 1147.5136 Loop time of 46.2689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.852 hours/ns, 21.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.061 | 46.061 | 46.061 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055552 | 0.055552 | 0.055552 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13594 | 0.13594 | 0.13594 | 0.0 | 0.29 Other | | 0.01659 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277672 Ave neighs/atom = 319.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899451150611, Press = -0.898845105897153 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12779.318 -12779.318 -12938.276 -12938.276 307.51499 307.51499 48707.833 48707.833 1147.5136 1147.5136 93000 -12783.38 -12783.38 -12944.429 -12944.429 311.56049 311.56049 48786.339 48786.339 -1494.0307 -1494.0307 Loop time of 45.5163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.643 hours/ns, 21.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.31 | 45.31 | 45.31 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055321 | 0.055321 | 0.055321 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.30 Other | | 0.01619 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278134 Ave neighs/atom = 319.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890400342702, Press = -0.0324437385568887 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12783.38 -12783.38 -12944.429 -12944.429 311.56049 311.56049 48786.339 48786.339 -1494.0307 -1494.0307 94000 -12778.441 -12778.441 -12937.099 -12937.099 306.93453 306.93453 48729.017 48729.017 791.93601 791.93601 Loop time of 46.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.922 hours/ns, 21.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.313 | 46.313 | 46.313 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05589 | 0.05589 | 0.05589 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.29 Other | | 0.0165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27818e+06 ave 1.27818e+06 max 1.27818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278176 Ave neighs/atom = 319.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870119755627, Press = -0.817584416285721 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12778.441 -12778.441 -12937.099 -12937.099 306.93453 306.93453 48729.017 48729.017 791.93601 791.93601 95000 -12780.505 -12780.505 -12941.19 -12941.19 310.85567 310.85567 48748.513 48748.513 -147.42993 -147.42993 Loop time of 45.5467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.652 hours/ns, 21.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.34 | 45.34 | 45.34 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05548 | 0.05548 | 0.05548 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13447 | 0.13447 | 0.13447 | 0.0 | 0.30 Other | | 0.01633 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27782e+06 ave 1.27782e+06 max 1.27782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277822 Ave neighs/atom = 319.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868802914271, Press = -0.384231986506414 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12780.505 -12780.505 -12941.19 -12941.19 310.85567 310.85567 48748.513 48748.513 -147.42993 -147.42993 96000 -12775.983 -12775.983 -12938.411 -12938.411 314.22834 314.22834 48787.449 48787.449 -903.79351 -903.79351 Loop time of 45.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.706 hours/ns, 21.862 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.536 | 45.536 | 45.536 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055069 | 0.055069 | 0.055069 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.29 Other | | 0.0164 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27809e+06 ave 1.27809e+06 max 1.27809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278094 Ave neighs/atom = 319.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886765227047, Press = -0.718581627244285 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12775.983 -12775.983 -12938.411 -12938.411 314.22834 314.22834 48787.449 48787.449 -903.79351 -903.79351 97000 -12775.57 -12775.57 -12939.825 -12939.825 317.76346 317.76346 48706.531 48706.531 1247.2752 1247.2752 Loop time of 45.701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.695 hours/ns, 21.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.496 | 45.496 | 45.496 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054526 | 0.054526 | 0.054526 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13456 | 0.13456 | 0.13456 | 0.0 | 0.29 Other | | 0.01635 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27793e+06 ave 1.27793e+06 max 1.27793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277934 Ave neighs/atom = 319.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884255741509, Press = 0.00461964485072605 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12775.57 -12775.57 -12939.825 -12939.825 317.76346 317.76346 48706.531 48706.531 1247.2752 1247.2752 98000 -12778.53 -12778.53 -12939.687 -12939.687 311.76937 311.76937 48797.979 48797.979 -1453.0088 -1453.0088 Loop time of 45.3203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.589 hours/ns, 22.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.115 | 45.115 | 45.115 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054962 | 0.054962 | 0.054962 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13381 | 0.13381 | 0.13381 | 0.0 | 0.30 Other | | 0.01604 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278218 Ave neighs/atom = 319.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897051893711, Press = -0.678405516417196 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12778.53 -12778.53 -12939.687 -12939.687 311.76937 311.76937 48797.979 48797.979 -1453.0088 -1453.0088 99000 -12776.072 -12776.072 -12941.116 -12941.116 319.28921 319.28921 48656.504 48656.504 2650.4706 2650.4706 Loop time of 47.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.325 hours/ns, 20.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.759 | 47.759 | 47.759 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056374 | 0.056374 | 0.056374 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.29 Other | | 0.01669 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277910 Ave neighs/atom = 319.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901397103072, Press = 0.236891481842936 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12776.072 -12776.072 -12941.116 -12941.116 319.28921 319.28921 48656.504 48656.504 2650.4706 2650.4706 100000 -12777.346 -12777.346 -12941.852 -12941.852 318.24766 318.24766 48807.926 48807.926 -1801.6274 -1801.6274 Loop time of 46.05 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.792 hours/ns, 21.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.843 | 45.843 | 45.843 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055404 | 0.055404 | 0.055404 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13521 | 0.13521 | 0.13521 | 0.0 | 0.29 Other | | 0.01642 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27854e+06 ave 1.27854e+06 max 1.27854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278538 Ave neighs/atom = 319.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926850438064, Press = -0.855708396889047 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12777.346 -12777.346 -12941.852 -12941.852 318.24766 318.24766 48807.926 48807.926 -1801.6274 -1801.6274 101000 -12777.995 -12777.995 -12940.41 -12940.41 314.20268 314.20268 48703.659 48703.659 1399.6333 1399.6333 Loop time of 46.5298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.321 | 46.321 | 46.321 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056042 | 0.056042 | 0.056042 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.29 Other | | 0.01646 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277828 Ave neighs/atom = 319.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924151317696, Press = 0.0746825960518708 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12777.995 -12777.995 -12940.41 -12940.41 314.20268 314.20268 48703.659 48703.659 1399.6333 1399.6333 102000 -12783.466 -12783.466 -12939.671 -12939.671 302.18809 302.18809 48763.215 48763.215 -679.88495 -679.88495 Loop time of 46.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.549 | 46.549 | 46.549 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055911 | 0.055911 | 0.055911 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13578 | 0.13578 | 0.13578 | 0.0 | 0.29 Other | | 0.01674 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278032 Ave neighs/atom = 319.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919369177343, Press = -0.792053618153363 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12783.466 -12783.466 -12939.671 -12939.671 302.18809 302.18809 48763.215 48763.215 -679.88495 -679.88495 103000 -12776.682 -12776.682 -12937.706 -12937.706 311.51216 311.51216 48706.137 48706.137 1421.1329 1421.1329 Loop time of 46.7831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.995 hours/ns, 21.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.575 | 46.575 | 46.575 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055848 | 0.055848 | 0.055848 | 0.0 | 0.12 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.13572 | 0.13572 | 0.13572 | 0.0 | 0.29 Other | | 0.01653 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27811e+06 ave 1.27811e+06 max 1.27811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278110 Ave neighs/atom = 319.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90546838246, Press = -0.0905863620853095 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12776.682 -12776.682 -12937.706 -12937.706 311.51216 311.51216 48706.137 48706.137 1421.1329 1421.1329 104000 -12779.879 -12779.879 -12941.537 -12941.537 312.73854 312.73854 48773.392 48773.392 -851.01131 -851.01131 Loop time of 46.9808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.050 hours/ns, 21.285 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.772 | 46.772 | 46.772 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056176 | 0.056176 | 0.056176 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13571 | 0.13571 | 0.13571 | 0.0 | 0.29 Other | | 0.01664 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277862 Ave neighs/atom = 319.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900995701301, Press = -0.60708569991215 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12779.879 -12779.879 -12941.537 -12941.537 312.73854 312.73854 48773.392 48773.392 -851.01131 -851.01131 105000 -12777.948 -12777.948 -12937.965 -12937.965 309.56361 309.56361 48741.119 48741.119 282.96255 282.96255 Loop time of 46.1119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.686 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.905 | 45.905 | 45.905 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055626 | 0.055626 | 0.055626 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13523 | 0.13523 | 0.13523 | 0.0 | 0.29 Other | | 0.0165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278038 Ave neighs/atom = 319.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902835384603, Press = -0.221103392488735 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12777.948 -12777.948 -12937.965 -12937.965 309.56361 309.56361 48741.119 48741.119 282.96255 282.96255 106000 -12783.433 -12783.433 -12943.554 -12943.554 309.76414 309.76414 48767.229 48767.229 -898.8756 -898.8756 Loop time of 46.6199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.411 | 46.411 | 46.411 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055969 | 0.055969 | 0.055969 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13628 | 0.13628 | 0.13628 | 0.0 | 0.29 Other | | 0.01642 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27832e+06 ave 1.27832e+06 max 1.27832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278318 Ave neighs/atom = 319.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883146165787, Press = -0.442022077895836 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12783.433 -12783.433 -12943.554 -12943.554 309.76414 309.76414 48767.229 48767.229 -898.8756 -898.8756 107000 -12775.005 -12775.005 -12937.579 -12937.579 314.5108 314.5108 48730.109 48730.109 646.14029 646.14029 Loop time of 46.6139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.405 | 46.405 | 46.405 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055966 | 0.055966 | 0.055966 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13611 | 0.13611 | 0.13611 | 0.0 | 0.29 Other | | 0.0166 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278332 Ave neighs/atom = 319.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881128670353, Press = -0.160843192651138 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12775.005 -12775.005 -12937.579 -12937.579 314.5108 314.5108 48730.109 48730.109 646.14029 646.14029 108000 -12779.569 -12779.569 -12940.859 -12940.859 312.0267 312.0267 48730.513 48730.513 344.70005 344.70005 Loop time of 45.6356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.677 hours/ns, 21.913 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.429 | 45.429 | 45.429 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055195 | 0.055195 | 0.055195 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13474 | 0.13474 | 0.13474 | 0.0 | 0.30 Other | | 0.01634 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27819e+06 ave 1.27819e+06 max 1.27819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278186 Ave neighs/atom = 319.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898958359231, Press = -0.713974382488649 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12779.569 -12779.569 -12940.859 -12940.859 312.0267 312.0267 48730.513 48730.513 344.70005 344.70005 109000 -12773.487 -12773.487 -12939.159 -12939.159 320.50276 320.50276 48785.712 48785.712 -970.44502 -970.44502 Loop time of 45.8074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.724 hours/ns, 21.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.601 | 45.601 | 45.601 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054821 | 0.054821 | 0.054821 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.29 Other | | 0.01647 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27817e+06 ave 1.27817e+06 max 1.27817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278170 Ave neighs/atom = 319.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914694936933, Press = 0.218569653334526 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12773.487 -12773.487 -12939.159 -12939.159 320.50276 320.50276 48785.712 48785.712 -970.44502 -970.44502 110000 -12779.855 -12779.855 -12943.336 -12943.336 316.26541 316.26541 48703.15 48703.15 1100.0447 1100.0447 Loop time of 45.1397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.539 hours/ns, 22.153 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.935 | 44.935 | 44.935 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054713 | 0.054713 | 0.054713 | 0.0 | 0.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.30 Other | | 0.01623 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278054 Ave neighs/atom = 319.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929860311217, Press = -0.956980030037954 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12779.855 -12779.855 -12943.336 -12943.336 316.26541 316.26541 48703.15 48703.15 1100.0447 1100.0447 111000 -12772.629 -12772.629 -12938.2 -12938.2 320.30861 320.30861 48784.735 48784.735 -976.54089 -976.54089 Loop time of 46.0657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.796 hours/ns, 21.708 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.859 | 45.859 | 45.859 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054666 | 0.054666 | 0.054666 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.29 Other | | 0.01635 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27814e+06 ave 1.27814e+06 max 1.27814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278144 Ave neighs/atom = 319.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945584300158, Press = -0.0392873309616867 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12772.629 -12772.629 -12938.2 -12938.2 320.30861 320.30861 48784.735 48784.735 -976.54089 -976.54089 112000 -12776.596 -12776.596 -12937.641 -12937.641 311.55139 311.55139 48732.809 48732.809 537.63869 537.63869 Loop time of 45.6718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.465 | 45.465 | 45.465 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055353 | 0.055353 | 0.055353 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13475 | 0.13475 | 0.13475 | 0.0 | 0.30 Other | | 0.01634 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.278e+06 ave 1.278e+06 max 1.278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277996 Ave neighs/atom = 319.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94543515905, Press = -0.481663852612106 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12776.596 -12776.596 -12937.641 -12937.641 311.55139 311.55139 48732.809 48732.809 537.63869 537.63869 113000 -12784.09 -12784.09 -12943.817 -12943.817 309.00164 309.00164 48745.265 48745.265 -449.34286 -449.34286 Loop time of 46.7708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.561 | 46.561 | 46.561 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055969 | 0.055969 | 0.055969 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1372 | 0.1372 | 0.1372 | 0.0 | 0.29 Other | | 0.01653 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277826 Ave neighs/atom = 319.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93987234805, Press = -0.336608167532527 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12784.09 -12784.09 -12943.817 -12943.817 309.00164 309.00164 48745.265 48745.265 -449.34286 -449.34286 114000 -12778.967 -12778.967 -12938.596 -12938.596 308.81297 308.81297 48780.45 48780.45 -739.10307 -739.10307 Loop time of 45.3967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.610 hours/ns, 22.028 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.191 | 45.191 | 45.191 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055077 | 0.055077 | 0.055077 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.30 Other | | 0.01617 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27853e+06 ave 1.27853e+06 max 1.27853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278526 Ave neighs/atom = 319.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945614509478, Press = 0.0180359243865105 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12778.967 -12778.967 -12938.596 -12938.596 308.81297 308.81297 48780.45 48780.45 -739.10307 -739.10307 115000 -12782.122 -12782.122 -12941.719 -12941.719 308.75166 308.75166 48694.793 48694.793 1505.0895 1505.0895 Loop time of 45.3124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.107 | 45.107 | 45.107 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05498 | 0.05498 | 0.05498 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.30 Other | | 0.01609 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277666 Ave neighs/atom = 319.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952045153204, Press = -0.710820765950263 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12782.122 -12782.122 -12941.719 -12941.719 308.75166 308.75166 48694.793 48694.793 1505.0895 1505.0895 116000 -12777.322 -12777.322 -12939.4 -12939.4 313.55144 313.55144 48769.317 48769.317 -575.56615 -575.56615 Loop time of 45.9971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.777 hours/ns, 21.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.79 | 45.79 | 45.79 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055319 | 0.055319 | 0.055319 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13493 | 0.13493 | 0.13493 | 0.0 | 0.29 Other | | 0.01644 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27821e+06 ave 1.27821e+06 max 1.27821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278212 Ave neighs/atom = 319.553 Neighbor list builds = 0 Dangerous builds = 0 48745.9636581663 LAMMPS calculation completed