LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000463009 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 225140.684924316 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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.4319 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) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6676.5576 -6676.5576 -6838.4284 -6838.4284 313.15 313.15 225140.68 225140.68 767.95181 767.95181 1000 -6495.2006 -6495.2006 -6658.634 -6658.634 316.17293 316.17293 230627.91 230627.91 -108.17485 -108.17485 Loop time of 45.2224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.562 hours/ns, 22.113 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.396 | 44.396 | 44.396 | 0.0 | 98.17 Neigh | 0.43007 | 0.43007 | 0.43007 | 0.0 | 0.95 Comm | 0.099504 | 0.099504 | 0.099504 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27538 | 0.27538 | 0.27538 | 0.0 | 0.61 Other | | 0.02146 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50979e+06 ave 1.50979e+06 max 1.50979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509794 Ave neighs/atom = 377.449 Neighbor list builds = 7 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6495.2006 -6495.2006 -6658.634 -6658.634 316.17293 316.17293 230627.91 230627.91 -108.17485 -108.17485 2000 -6502.7527 -6502.7527 -6669.6932 -6669.6932 322.95769 322.95769 230386 230386 -108.66543 -108.66543 Loop time of 43.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 12.002 hours/ns, 23.145 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.653 | 42.653 | 42.653 | 0.0 | 98.72 Neigh | 0.26836 | 0.26836 | 0.26836 | 0.0 | 0.62 Comm | 0.08789 | 0.08789 | 0.08789 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17501 | 0.17501 | 0.17501 | 0.0 | 0.41 Other | | 0.02139 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51065e+06 ave 1.51065e+06 max 1.51065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510650 Ave neighs/atom = 377.663 Neighbor list builds = 6 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6502.7527 -6502.7527 -6669.6932 -6669.6932 322.95769 322.95769 230386 230386 -108.66543 -108.66543 3000 -6510.7917 -6510.7917 -6676.0215 -6676.0215 319.64828 319.64828 229969.54 229969.54 39.096688 39.096688 Loop time of 44.8036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.445 hours/ns, 22.320 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.299 | 44.299 | 44.299 | 0.0 | 98.87 Neigh | 0.22194 | 0.22194 | 0.22194 | 0.0 | 0.50 Comm | 0.087136 | 0.087136 | 0.087136 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.39 Other | | 0.02127 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5099e+06 ave 1.5099e+06 max 1.5099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509904 Ave neighs/atom = 377.476 Neighbor list builds = 6 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6510.7917 -6510.7917 -6676.0215 -6676.0215 319.64828 319.64828 229969.54 229969.54 39.096688 39.096688 4000 -6518.9056 -6518.9056 -6675.3055 -6675.3055 302.56623 302.56623 229884.68 229884.68 32.984879 32.984879 Loop time of 41.5156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.532 hours/ns, 24.087 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.966 | 40.966 | 40.966 | 0.0 | 98.68 Neigh | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.59 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17388 | 0.17388 | 0.17388 | 0.0 | 0.42 Other | | 0.02185 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51056e+06 ave 1.51056e+06 max 1.51056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510560 Ave neighs/atom = 377.64 Neighbor list builds = 6 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6518.9056 -6518.9056 -6675.3055 -6675.3055 302.56623 302.56623 229884.68 229884.68 32.984879 32.984879 5000 -6502.8025 -6502.8025 -6667.2627 -6667.2627 318.15949 318.15949 230371.51 230371.51 -68.78034921 -122.14921 Loop time of 43.052 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.959 hours/ns, 23.228 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.373 | 42.373 | 42.373 | 0.0 | 98.42 Neigh | 0.33446 | 0.33446 | 0.33446 | 0.0 | 0.78 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19517 | 0.19517 | 0.19517 | 0.0 | 0.45 Other | | 0.04157 | | | 0.10 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: 1.50923e+06 ave 1.50923e+06 max 1.50923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509232 Ave neighs/atom = 377.308 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 301.378097889998, Press = -52.6236481930991 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6524.9102 -6524.9102 -6678.3765 -6678.3765 296.89104 296.89104 230120.79 230120.79 -122.14921 -122.14921 6000 -6537.8202 -6537.8202 -6684.4525 -6684.4525 283.67003 283.67003 229250.23 229250.23 197.71023 197.71023 Loop time of 42.9227 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.923 hours/ns, 23.298 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.304 | 42.304 | 42.304 | 0.0 | 98.56 Neigh | 0.28111 | 0.28111 | 0.28111 | 0.0 | 0.65 Comm | 0.087078 | 0.087078 | 0.087078 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18941 | 0.18941 | 0.18941 | 0.0 | 0.44 Other | | 0.06128 | | | 0.14 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: 1.51223e+06 ave 1.51223e+06 max 1.51223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512230 Ave neighs/atom = 378.058 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.326388828809, Press = -6.30114976715421 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6537.8202 -6537.8202 -6684.4525 -6684.4525 283.67003 283.67003 229250.23 229250.23 197.71023 197.71023 7000 -6523.3537 -6523.3537 -6679.0403 -6679.0403 301.18631 301.18631 230468.7 230468.7 -292.101 -292.101 Loop time of 42.7948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.887 hours/ns, 23.367 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.262 | 42.262 | 42.262 | 0.0 | 98.76 Neigh | 0.22498 | 0.22498 | 0.22498 | 0.0 | 0.53 Comm | 0.06687 | 0.06687 | 0.06687 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21922 | 0.21922 | 0.21922 | 0.0 | 0.51 Other | | 0.0214 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51114e+06 ave 1.51114e+06 max 1.51114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511144 Ave neighs/atom = 377.786 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.184017247814, Press = 0.264232241712307 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6523.3537 -6523.3537 -6679.0403 -6679.0403 301.18631 301.18631 230468.7 230468.7 -292.101 -292.101 8000 -6532.0527 -6532.0527 -6684.4141 -6684.4141 294.75357 294.75357 229270.7 229270.7 209.642 209.642 Loop time of 42.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.791 hours/ns, 23.559 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.905 | 41.905 | 41.905 | 0.0 | 98.73 Neigh | 0.27251 | 0.27251 | 0.27251 | 0.0 | 0.64 Comm | 0.08702 | 0.08702 | 0.08702 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16004 | 0.16004 | 0.16004 | 0.0 | 0.38 Other | | 0.0213 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5126e+06 ave 1.5126e+06 max 1.5126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512598 Ave neighs/atom = 378.149 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.468278602788, Press = -2.86360887608871 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6532.0527 -6532.0527 -6684.4141 -6684.4141 294.75357 294.75357 229270.7 229270.7 209.642 209.642 9000 -6525.3519 -6525.3519 -6678.9134 -6678.9134 297.0751 297.0751 230156.04 230156.04 -151.95057 -151.95057 Loop time of 41.7255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.590 hours/ns, 23.966 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.212 | 41.212 | 41.212 | 0.0 | 98.77 Neigh | 0.19901 | 0.19901 | 0.19901 | 0.0 | 0.48 Comm | 0.086878 | 0.086878 | 0.086878 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20626 | 0.20626 | 0.20626 | 0.0 | 0.49 Other | | 0.02139 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51193e+06 ave 1.51193e+06 max 1.51193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511928 Ave neighs/atom = 377.982 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.678206284913, Press = -0.217808041468585 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6525.3519 -6525.3519 -6678.9134 -6678.9134 297.0751 297.0751 230156.04 230156.04 -151.95057 -151.95057 10000 -6531.6535 -6531.6535 -6681.1415 -6681.1415 289.19454 289.19454 229534.54 229534.54 109.72763 109.72763 Loop time of 41.8756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.632 hours/ns, 23.880 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 | 41.343 | 41.343 | 41.343 | 0.0 | 98.73 Neigh | 0.18618 | 0.18618 | 0.18618 | 0.0 | 0.44 Comm | 0.086811 | 0.086811 | 0.086811 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21808 | 0.21808 | 0.21808 | 0.0 | 0.52 Other | | 0.04133 | | | 0.10 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: 1.51043e+06 ave 1.51043e+06 max 1.51043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510434 Ave neighs/atom = 377.608 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.625007276279, Press = -1.38421245675616 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6531.6535 -6531.6535 -6681.1415 -6681.1415 289.19454 289.19454 229534.54 229534.54 109.72763 109.72763 11000 -6522.8293 -6522.8293 -6676.2816 -6676.2816 296.86396 296.86396 230163.79 230163.79 -125.86944 -125.86944 Loop time of 41.7593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.600 hours/ns, 23.947 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.243 | 41.243 | 41.243 | 0.0 | 98.76 Neigh | 0.2071 | 0.2071 | 0.2071 | 0.0 | 0.50 Comm | 0.067358 | 0.067358 | 0.067358 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2198 | 0.2198 | 0.2198 | 0.0 | 0.53 Other | | 0.02155 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51135e+06 ave 1.51135e+06 max 1.51135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511348 Ave neighs/atom = 377.837 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.698415934041, Press = -0.468872233229581 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6522.8293 -6522.8293 -6676.2816 -6676.2816 296.86396 296.86396 230163.79 230163.79 -125.86944 -125.86944 12000 -6527.1489 -6527.1489 -6679.7579 -6679.7579 295.23246 295.23246 229259.35 229259.35 273.0077 273.0077 Loop time of 35.846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.410 ns/day, 9.957 hours/ns, 27.897 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------- Pair | 36.442 | 36.442 | 36.442 | 0.0 | 98.65 Neigh | 0.20976 | 0.20976 | 0.20976 | 0.0 | 0.57 Comm | 0.086558 | 0.086558 | 0.086558 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17983 | 0.17983 | 0.17983 | 0.0 | 0.49 Other | | 0.02222 | | | 0.06 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: 1.51226e+06 ave 1.51226e+06 max 1.51226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512260 Ave neighs/atom = 378.065 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.562790672326, Press = 0.123649483208148 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6569.7951 -6569.7951 -6701.0279 -6701.0279 253.87865 253.87865 229141.16 229141.16 -10.503471 -10.503471 13000 -6574.2791 -6574.2791 -6704.2548 -6704.2548 251.44689 251.44689 229108.12 229108.12 -30.236675 -30.236675 Loop time of 39.1616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.878 hours/ns, 25.535 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.67 | 38.67 | 38.67 | 0.0 | 98.74 Neigh | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.42 Comm | 0.087147 | 0.087147 | 0.087147 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2002 | 0.2002 | 0.2002 | 0.0 | 0.51 Other | | 0.04161 | | | 0.11 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: 1.51281e+06 ave 1.51281e+06 max 1.51281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512808 Ave neighs/atom = 378.202 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.432868619456, Press = 0.220016426650612 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6574.2791 -6574.2791 -6704.2548 -6704.2548 251.44689 251.44689 229108.12 229108.12 -30.236675 -30.236675 14000 -6574.3607 -6574.3607 -6703.9929 -6703.9929 250.78225 250.78225 229005.45 229005.45 20.229208 20.229208 Loop time of 55.0716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.298 hours/ns, 18.158 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.492 | 54.492 | 54.492 | 0.0 | 98.95 Neigh | 0.25379 | 0.25379 | 0.25379 | 0.0 | 0.46 Comm | 0.06603 | 0.06603 | 0.06603 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23854 | 0.23854 | 0.23854 | 0.0 | 0.43 Other | | 0.02149 | | | 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: 1.51245e+06 ave 1.51245e+06 max 1.51245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512448 Ave neighs/atom = 378.112 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.360239758565, Press = 0.34018474230861 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6574.3607 -6574.3607 -6703.9929 -6703.9929 250.78225 250.78225 229005.45 229005.45 20.229208 20.229208 15000 -6573.4645 -6573.4645 -6703.8015 -6703.8015 252.1457 252.1457 228793.03 228793.03 128.10287 128.10287 Loop time of 53.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.995 hours/ns, 18.524 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 | 53.3 | 53.3 | 53.3 | 0.0 | 98.74 Neigh | 0.2761 | 0.2761 | 0.2761 | 0.0 | 0.51 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25891 | 0.25891 | 0.25891 | 0.0 | 0.48 Other | | 0.0416 | | | 0.08 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: 1.51186e+06 ave 1.51186e+06 max 1.51186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511856 Ave neighs/atom = 377.964 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.418094437807, Press = -0.0796478734002681 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6573.4645 -6573.4645 -6703.8015 -6703.8015 252.1457 252.1457 228793.03 228793.03 128.10287 128.10287 16000 -6568.4465 -6568.4465 -6700.6938 -6700.6938 255.84156 255.84156 229411.42 229411.42 -135.42819 -135.42819 Loop time of 50.758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.099 hours/ns, 19.701 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.129 | 50.129 | 50.129 | 0.0 | 98.76 Neigh | 0.24383 | 0.24383 | 0.24383 | 0.0 | 0.48 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.25813 | 0.25813 | 0.25813 | 0.0 | 0.51 Other | | 0.02147 | | | 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: 1.51304e+06 ave 1.51304e+06 max 1.51304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513038 Ave neighs/atom = 378.26 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.564143726382, Press = -0.736369180038117 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6568.4465 -6568.4465 -6700.6938 -6700.6938 255.84156 255.84156 229411.42 229411.42 -135.42819 -135.42819 17000 -6574.1437 -6574.1437 -6705.1878 -6705.1878 253.51361 253.51361 229525.53 229525.53 -247.38371 -247.38371 Loop time of 49.8757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.854 hours/ns, 20.050 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.324 | 49.324 | 49.324 | 0.0 | 98.89 Neigh | 0.20454 | 0.20454 | 0.20454 | 0.0 | 0.41 Comm | 0.086471 | 0.086471 | 0.086471 | 0.0 | 0.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23868 | 0.23868 | 0.23868 | 0.0 | 0.48 Other | | 0.02169 | | | 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: 1.5144e+06 ave 1.5144e+06 max 1.5144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514402 Ave neighs/atom = 378.601 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.635781353889, Press = 0.468426434945943 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6574.1437 -6574.1437 -6705.1878 -6705.1878 253.51361 253.51361 229525.53 229525.53 -247.38371 -247.38371 18000 -6574.5821 -6574.5821 -6705.0334 -6705.0334 252.36689 252.36689 228921.62 228921.62 52.56182 52.56182 Loop time of 52.2894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.525 hours/ns, 19.124 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.655 | 51.655 | 51.655 | 0.0 | 98.79 Neigh | 0.20681 | 0.20681 | 0.20681 | 0.0 | 0.40 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25914 | 0.25914 | 0.25914 | 0.0 | 0.50 Other | | 0.02145 | | | 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: 1.5132e+06 ave 1.5132e+06 max 1.5132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513196 Ave neighs/atom = 378.299 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.690354937152, Press = 0.55993544253147 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6574.5821 -6574.5821 -6705.0334 -6705.0334 252.36689 252.36689 228921.62 228921.62 52.56182 52.56182 19000 -6573.0371 -6573.0371 -6703.2015 -6703.2015 251.81183 251.81183 228785.93 228785.93 140.15146 140.15146 Loop time of 47.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.220 hours/ns, 21.012 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.057 | 47.057 | 47.057 | 0.0 | 98.87 Neigh | 0.17014 | 0.17014 | 0.17014 | 0.0 | 0.36 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 0.42 Other | | 0.04152 | | | 0.09 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: 1.51102e+06 ave 1.51102e+06 max 1.51102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511018 Ave neighs/atom = 377.755 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.705814430454, Press = 0.0679676483316182 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6573.0371 -6573.0371 -6703.2015 -6703.2015 251.81183 251.81183 228785.93 228785.93 140.15146 140.15146 20000 -6573.7862 -6573.7862 -6703.1389 -6703.1389 250.2415 250.2415 228970.2 228970.2 46.842579 46.842579 Loop time of 50.824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.676 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.209 | 50.209 | 50.209 | 0.0 | 98.79 Neigh | 0.2086 | 0.2086 | 0.2086 | 0.0 | 0.41 Comm | 0.086017 | 0.086017 | 0.086017 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27863 | 0.27863 | 0.27863 | 0.0 | 0.55 Other | | 0.04154 | | | 0.08 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: 1.51335e+06 ave 1.51335e+06 max 1.51335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513354 Ave neighs/atom = 378.339 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.654155732406, Press = -0.381832931549415 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6573.7862 -6573.7862 -6703.1389 -6703.1389 250.2415 250.2415 228970.2 228970.2 46.842579 46.842579 21000 -6571.7234 -6571.7234 -6702.295 -6702.295 252.59975 252.59975 229360.32 229360.32 -133.36767 -133.36767 Loop time of 49.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.771 hours/ns, 20.171 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.005 | 49.005 | 49.005 | 0.0 | 98.85 Neigh | 0.22478 | 0.22478 | 0.22478 | 0.0 | 0.45 Comm | 0.085124 | 0.085124 | 0.085124 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23958 | 0.23958 | 0.23958 | 0.0 | 0.48 Other | | 0.02162 | | | 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: 1.51297e+06 ave 1.51297e+06 max 1.51297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512968 Ave neighs/atom = 378.242 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.665137048768, Press = 0.0467495096207586 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6571.7234 -6571.7234 -6702.295 -6702.295 252.59975 252.59975 229360.32 229360.32 -133.36767 -133.36767 22000 -6573.9416 -6573.9416 -6705.7194 -6705.7194 254.93304 254.93304 229074.64 229074.64 -29.903883 -29.903883 Loop time of 48.6615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.517 hours/ns, 20.550 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.154 | 48.154 | 48.154 | 0.0 | 98.96 Neigh | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.42 Comm | 0.066053 | 0.066053 | 0.066053 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21812 | 0.21812 | 0.21812 | 0.0 | 0.45 Other | | 0.02149 | | | 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: 1.51307e+06 ave 1.51307e+06 max 1.51307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513066 Ave neighs/atom = 378.267 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.568952989799, Press = 0.744948488272551 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6573.9416 -6573.9416 -6705.7194 -6705.7194 254.93304 254.93304 229074.64 229074.64 -29.903883 -29.903883 23000 -6567.5829 -6567.5829 -6701.0983 -6701.0983 258.29462 258.29462 228360.2 228360.2 387.72956 387.72956 Loop time of 51.0414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.178 hours/ns, 19.592 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.454 | 50.454 | 50.454 | 0.0 | 98.85 Neigh | 0.22108 | 0.22108 | 0.22108 | 0.0 | 0.43 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21797 | 0.21797 | 0.21797 | 0.0 | 0.43 Other | | 0.04155 | | | 0.08 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: 1.5108e+06 ave 1.5108e+06 max 1.5108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510798 Ave neighs/atom = 377.7 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.636267464967, Press = 0.210774804198992 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6567.5829 -6567.5829 -6701.0983 -6701.0983 258.29462 258.29462 228360.2 228360.2 387.72956 387.72956 24000 -6572.6509 -6572.6509 -6705.0219 -6705.0219 256.08077 256.08077 229048.63 229048.63 -1.784012 -1.784012 Loop time of 39.9723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.103 hours/ns, 25.017 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.437 | 39.437 | 39.437 | 0.0 | 98.66 Neigh | 0.23765 | 0.23765 | 0.23765 | 0.0 | 0.59 Comm | 0.066706 | 0.066706 | 0.066706 | 0.0 | 0.17 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.20955 | 0.20955 | 0.20955 | 0.0 | 0.52 Other | | 0.02164 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51114e+06 ave 1.51114e+06 max 1.51114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511140 Ave neighs/atom = 377.785 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.567833987057, Press = -0.401882946786508 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6572.6509 -6572.6509 -6705.0219 -6705.0219 256.08077 256.08077 229048.63 229048.63 -1.784012 -1.784012 25000 -6571.0916 -6571.0916 -6702.5354 -6702.5354 254.2869 254.2869 229469.35 229469.35 -184.22496 -184.22496 Loop time of 43.4881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.995 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.893 | 42.893 | 42.893 | 0.0 | 98.63 Neigh | 0.26748 | 0.26748 | 0.26748 | 0.0 | 0.62 Comm | 0.066321 | 0.066321 | 0.066321 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23911 | 0.23911 | 0.23911 | 0.0 | 0.55 Other | | 0.022 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51292e+06 ave 1.51292e+06 max 1.51292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512920 Ave neighs/atom = 378.23 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.663122072936, Press = 0.00595777044415054 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6571.0916 -6571.0916 -6702.5354 -6702.5354 254.2869 254.2869 229469.35 229469.35 -184.22496 -184.22496 26000 -6572.1209 -6572.1209 -6702.9407 -6702.9407 253.07979 253.07979 229001.87 229001.87 39.128119 39.128119 Loop time of 39.223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.895 hours/ns, 25.495 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.737 | 38.737 | 38.737 | 0.0 | 98.76 Neigh | 0.19798 | 0.19798 | 0.19798 | 0.0 | 0.50 Comm | 0.086685 | 0.086685 | 0.086685 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1794 | 0.1794 | 0.1794 | 0.0 | 0.46 Other | | 0.02159 | | | 0.06 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: 1.51288e+06 ave 1.51288e+06 max 1.51288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512878 Ave neighs/atom = 378.219 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.631606265807, Press = 0.359840018805056 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6572.1209 -6572.1209 -6702.9407 -6702.9407 253.07979 253.07979 229001.87 229001.87 39.128119 39.128119 27000 -6572.639 -6572.639 -6703.4589 -6703.4589 253.0799 253.0799 228797.52 228797.52 129.30384 129.30384 Loop time of 40.7625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.323 hours/ns, 24.532 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.331 | 40.331 | 40.331 | 0.0 | 98.94 Neigh | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.41 Comm | 0.066016 | 0.066016 | 0.066016 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.39 Other | | 0.04127 | | | 0.10 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: 1.51139e+06 ave 1.51139e+06 max 1.51139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511390 Ave neighs/atom = 377.848 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.618127077469, Press = 0.0220054105141963 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6572.639 -6572.639 -6703.4589 -6703.4589 253.0799 253.0799 228797.52 228797.52 129.30384 129.30384 28000 -6571.957 -6571.957 -6701.5213 -6701.5213 250.65101 250.65101 229083.99 229083.99 -1.0936724 -1.0936724 Loop time of 46.7194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.978 hours/ns, 21.404 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.139 | 46.139 | 46.139 | 0.0 | 98.76 Neigh | 0.21332 | 0.21332 | 0.21332 | 0.0 | 0.46 Comm | 0.086627 | 0.086627 | 0.086627 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23889 | 0.23889 | 0.23889 | 0.0 | 0.51 Other | | 0.04141 | | | 0.09 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: 1.51106e+06 ave 1.51106e+06 max 1.51106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511062 Ave neighs/atom = 377.765 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.613148574207, Press = -0.258679536740437 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6571.957 -6571.957 -6701.5213 -6701.5213 250.65101 250.65101 229083.99 229083.99 -1.0936724 -1.0936724 29000 -6573.7369 -6573.7369 -6703.8635 -6703.8635 251.73887 251.73887 229670.6 229670.6 -302.27371 -302.27371 Loop time of 52.9319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.703 hours/ns, 18.892 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.305 | 52.305 | 52.305 | 0.0 | 98.82 Neigh | 0.24407 | 0.24407 | 0.24407 | 0.0 | 0.46 Comm | 0.12724 | 0.12724 | 0.12724 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23406 | 0.23406 | 0.23406 | 0.0 | 0.44 Other | | 0.02149 | | | 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: 1.51468e+06 ave 1.51468e+06 max 1.51468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514682 Ave neighs/atom = 378.671 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.522630872665, Press = 0.0264499499725386 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6573.7369 -6573.7369 -6703.8635 -6703.8635 251.73887 251.73887 229670.6 229670.6 -302.27371 -302.27371 30000 -6572.5261 -6572.5261 -6703.171 -6703.171 252.7414 252.7414 229117.61 229117.61 -27.393009 -27.393009 Loop time of 48.7161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.532 hours/ns, 20.527 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.104 | 48.104 | 48.104 | 0.0 | 98.74 Neigh | 0.26908 | 0.26908 | 0.26908 | 0.0 | 0.55 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17888 | 0.17888 | 0.17888 | 0.0 | 0.37 Other | | 0.06159 | | | 0.13 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: 1.51429e+06 ave 1.51429e+06 max 1.51429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514292 Ave neighs/atom = 378.573 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.508129818234, Press = 0.497976440060293 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6572.5261 -6572.5261 -6703.171 -6703.171 252.7414 252.7414 229117.61 229117.61 -27.393009 -27.393009 31000 -6578.6315 -6578.6315 -6707.0912 -6707.0912 248.51389 248.51389 228754.76 228754.76 103.91081 103.91081 Loop time of 48.4767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.466 hours/ns, 20.628 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.939 | 47.939 | 47.939 | 0.0 | 98.89 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 0.43 Comm | 0.087088 | 0.087088 | 0.087088 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22065 | 0.22065 | 0.22065 | 0.0 | 0.46 Other | | 0.02174 | | | 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: 1.51298e+06 ave 1.51298e+06 max 1.51298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512980 Ave neighs/atom = 378.245 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.489300042314, Press = 0.0706006218674388 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6578.6315 -6578.6315 -6707.0912 -6707.0912 248.51389 248.51389 228754.76 228754.76 103.91081 103.91081 32000 -6573.617 -6573.617 -6704.8349 -6704.8349 253.8499 253.8499 229088.78 229088.78 -17.301617 -17.301617 Loop time of 45.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.501 hours/ns, 22.220 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.486 | 44.486 | 44.486 | 0.0 | 98.85 Neigh | 0.20899 | 0.20899 | 0.20899 | 0.0 | 0.46 Comm | 0.067124 | 0.067124 | 0.067124 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22061 | 0.22061 | 0.22061 | 0.0 | 0.49 Other | | 0.02182 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5117e+06 ave 1.5117e+06 max 1.5117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511698 Ave neighs/atom = 377.925 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.423860890245, Press = 0.00969091048413296 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6573.617 -6573.617 -6704.8349 -6704.8349 253.8499 253.8499 229088.78 229088.78 -17.301617 -17.301617 33000 -6570.9849 -6570.9849 -6704.2167 -6704.2167 257.74601 257.74601 229105.47 229105.47 -15.12069 -15.12069 Loop time of 46.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.054 | 46.054 | 46.054 | 0.0 | 98.67 Neigh | 0.21024 | 0.21024 | 0.21024 | 0.0 | 0.45 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23829 | 0.23829 | 0.23829 | 0.0 | 0.51 Other | | 0.0253 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51222e+06 ave 1.51222e+06 max 1.51222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512222 Ave neighs/atom = 378.055 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.366018895215, Press = 0.121983129782897 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6570.9849 -6570.9849 -6704.2167 -6704.2167 257.74601 257.74601 229105.47 229105.47 -15.12069 -15.12069 34000 -6573.3171 -6573.3171 -6705.9547 -6705.9547 256.59633 256.59633 228935.86 228935.86 47.055162 47.055162 Loop time of 44.8237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.451 hours/ns, 22.310 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.236 | 44.236 | 44.236 | 0.0 | 98.69 Neigh | 0.21877 | 0.21877 | 0.21877 | 0.0 | 0.49 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.24 Output | 0.020077 | 0.020077 | 0.020077 | 0.0 | 0.04 Modify | 0.19989 | 0.19989 | 0.19989 | 0.0 | 0.45 Other | | 0.04151 | | | 0.09 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: 1.51237e+06 ave 1.51237e+06 max 1.51237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512372 Ave neighs/atom = 378.093 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.352789386389, Press = 0.0577512766988049 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6573.3171 -6573.3171 -6705.9547 -6705.9547 256.59633 256.59633 228935.86 228935.86 47.055162 47.055162 35000 -6573.1456 -6573.1456 -6702.8179 -6702.8179 250.85985 250.85985 229039.97 229039.97 10.521784 10.521784 Loop time of 41.6876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.580 hours/ns, 23.988 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.182 | 41.182 | 41.182 | 0.0 | 98.79 Neigh | 0.17901 | 0.17901 | 0.17901 | 0.0 | 0.43 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19878 | 0.19878 | 0.19878 | 0.0 | 0.48 Other | | 0.02156 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51156e+06 ave 1.51156e+06 max 1.51156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511558 Ave neighs/atom = 377.889 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.367790741982, Press = -0.0745260622147872 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6573.1456 -6573.1456 -6702.8179 -6702.8179 250.85985 250.85985 229039.97 229039.97 10.521784 10.521784 36000 -6570.9502 -6570.9502 -6702.5241 -6702.5241 254.5386 254.5386 229333.65 229333.65 -123.03123 -123.03123 Loop time of 33.7507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.375 hours/ns, 29.629 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.365 | 33.365 | 33.365 | 0.0 | 98.86 Neigh | 0.13808 | 0.13808 | 0.13808 | 0.0 | 0.41 Comm | 0.066502 | 0.066502 | 0.066502 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.47 Other | | 0.02156 | | | 0.06 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: 1.51313e+06 ave 1.51313e+06 max 1.51313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513132 Ave neighs/atom = 378.283 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.363719382494, Press = 0.111773223757955 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6570.9502 -6570.9502 -6702.5241 -6702.5241 254.5386 254.5386 229333.65 229333.65 -123.03123 -123.03123 37000 -6573.1001 -6573.1001 -6702.0856 -6702.0856 249.53116 249.53116 229021.39 229021.39 32.847274 32.847274 Loop time of 38.4067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.669 hours/ns, 26.037 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.912 | 37.912 | 37.912 | 0.0 | 98.71 Neigh | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.54 Comm | 0.066416 | 0.066416 | 0.066416 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17819 | 0.17819 | 0.17819 | 0.0 | 0.46 Other | | 0.0414 | | | 0.11 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: 1.51339e+06 ave 1.51339e+06 max 1.51339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513394 Ave neighs/atom = 378.349 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.360804940154, Press = 0.263559931503925 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6573.1001 -6573.1001 -6702.0856 -6702.0856 249.53116 249.53116 229021.39 229021.39 32.847274 32.847274 38000 -6575.7079 -6575.7079 -6708.206 -6708.206 256.32663 256.32663 228509.04 228509.04 231.60863 231.60863 Loop time of 44.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.400 hours/ns, 22.401 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.006 | 44.006 | 44.006 | 0.0 | 98.58 Neigh | 0.27658 | 0.27658 | 0.27658 | 0.0 | 0.62 Comm | 0.11721 | 0.11721 | 0.11721 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21945 | 0.21945 | 0.21945 | 0.0 | 0.49 Other | | 0.02158 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51408e+06 ave 1.51408e+06 max 1.51408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514082 Ave neighs/atom = 378.521 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.39286875629, Press = 0.0461626993655843 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6575.7079 -6575.7079 -6708.206 -6708.206 256.32663 256.32663 228509.04 228509.04 231.60863 231.60863 39000 -6569.4503 -6569.4503 -6702.0563 -6702.0563 256.5354 256.5354 229170.73 229170.73 -30.489935 -30.489935 Loop time of 46.4829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.912 hours/ns, 21.513 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.832 | 45.832 | 45.832 | 0.0 | 98.60 Neigh | 0.20411 | 0.20411 | 0.20411 | 0.0 | 0.44 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.258 | 0.258 | 0.258 | 0.0 | 0.56 Other | | 0.06178 | | | 0.13 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: 1.51428e+06 ave 1.51428e+06 max 1.51428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514284 Ave neighs/atom = 378.571 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.349569591456, Press = -0.226531916833936 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6569.4503 -6569.4503 -6702.0563 -6702.0563 256.5354 256.5354 229170.73 229170.73 -30.489935 -30.489935 40000 -6574.9114 -6574.9114 -6705.6913 -6705.6913 253.0026 253.0026 229259.1 229259.1 -122.55986 -122.55986 Loop time of 43.5743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.104 hours/ns, 22.949 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.109 | 43.109 | 43.109 | 0.0 | 98.93 Neigh | 0.19912 | 0.19912 | 0.19912 | 0.0 | 0.46 Comm | 0.066835 | 0.066835 | 0.066835 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1779 | 0.1779 | 0.1779 | 0.0 | 0.41 Other | | 0.02135 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51275e+06 ave 1.51275e+06 max 1.51275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512748 Ave neighs/atom = 378.187 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.35698532259, Press = 0.0577389821179146 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6574.9114 -6574.9114 -6705.6913 -6705.6913 253.0026 253.0026 229259.1 229259.1 -122.55986 -122.55986 41000 -6570.8228 -6570.8228 -6703.7317 -6703.7317 257.12134 257.12134 229040.34 229040.34 16.495111 16.495111 Loop time of 42.4684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.797 hours/ns, 23.547 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.946 | 41.946 | 41.946 | 0.0 | 98.77 Neigh | 0.21522 | 0.21522 | 0.21522 | 0.0 | 0.51 Comm | 0.066682 | 0.066682 | 0.066682 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21843 | 0.21843 | 0.21843 | 0.0 | 0.51 Other | | 0.02158 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51214e+06 ave 1.51214e+06 max 1.51214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512136 Ave neighs/atom = 378.034 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.355347030605, Press = 0.123918790723593 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6570.8228 -6570.8228 -6703.7317 -6703.7317 257.12134 257.12134 229040.34 229040.34 16.495111 16.495111 42000 -6570.6791 -6570.6791 -6701.2531 -6701.2531 252.60429 252.60429 229076.7 229076.7 17.527971 17.527971 Loop time of 41.1774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.098 ns/day, 11.438 hours/ns, 24.285 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.701 | 40.701 | 40.701 | 0.0 | 98.84 Neigh | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.32 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22049 | 0.22049 | 0.22049 | 0.0 | 0.54 Other | | 0.02171 | | | 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: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5127e+06 ave 1.5127e+06 max 1.5127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512696 Ave neighs/atom = 378.174 Neighbor list builds = 4 Dangerous builds = 0 229061.016037674 LAMMPS calculation completed