LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000478983 secs Initial system volume: 48192.1869268995 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) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13001.609 -13001.609 -13132.465 -13132.465 253.15 253.15 48192.187 48192.187 2900.2855 2900.2855 1000 -12862.079 -12862.079 -12996.455 -12996.455 259.95837 259.95837 48525.909 48525.909 1996.7074 1996.7074 Loop time of 73.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.412 hours/ns, 13.609 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.814 | 72.814 | 72.814 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20902 | 0.20902 | 0.20902 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.37543 | 0.37543 | 0.37543 | 0.0 | 0.51 Other | | 0.08424 | | | 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: 1.28e+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) = 8.673 | 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 1000 -12862.079 -12862.079 -12996.455 -12996.455 259.95837 259.95837 48525.909 48525.909 1996.7074 1996.7074 2000 -12872.033 -12872.033 -12997.062 -12997.062 241.87731 241.87731 48633.58 48633.58 -1591.8855 -1591.8855 Loop time of 81.4336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.620 hours/ns, 12.280 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.784 | 80.784 | 80.784 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4776 | 0.4776 | 0.4776 | 0.0 | 0.59 Other | | 0.0433 | | | 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: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279468 Ave neighs/atom = 319.867 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) = 8.673 | 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 2000 -12789.029 -12789.029 -12953.98 -12953.98 319.10934 319.10934 48659.866 48659.866 1747.8676 1747.8676 3000 -12780.256 -12780.256 -12955.829 -12955.829 339.65687 339.65687 48724.454 48724.454 -214.24767 -214.24767 Loop time of 85.3608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.012 ns/day, 23.711 hours/ns, 11.715 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.439 | 84.439 | 84.439 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22955 | 0.22955 | 0.22955 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.58851 | 0.58851 | 0.58851 | 0.0 | 0.69 Other | | 0.1035 | | | 0.12 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: 1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277942 Ave neighs/atom = 319.486 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) = 8.673 | 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 3000 -12780.256 -12780.256 -12955.829 -12955.829 339.65687 339.65687 48724.454 48724.454 -214.24767 -214.24767 4000 -12785.713 -12785.713 -12957.294 -12957.294 331.93572 331.93572 48727.368 48727.368 -523.47625 -523.47625 Loop time of 84.7277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.535 hours/ns, 11.803 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.898 | 83.898 | 83.898 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20979 | 0.20979 | 0.20979 | 0.0 | 0.25 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.53027 | 0.53027 | 0.53027 | 0.0 | 0.63 Other | | 0.08935 | | | 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: 1.27768e+06 ave 1.27768e+06 max 1.27768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277682 Ave neighs/atom = 319.421 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) = 8.673 | 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 4000 -12785.713 -12785.713 -12957.294 -12957.294 331.93572 331.93572 48727.368 48727.368 -523.47625 -523.47625 5000 -12785.244 -12785.244 -12954.807 -12954.807 328.0301 328.0301 48753.793 48753.793 -760.06911 -760.06911 Loop time of 86.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.000 hours/ns, 11.574 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.516 | 85.516 | 85.516 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24992 | 0.24992 | 0.24992 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56909 | 0.56909 | 0.56909 | 0.0 | 0.66 Other | | 0.06333 | | | 0.07 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 = 332.177860890911, Press = -500.410359723176 Setting up Verlet run ... Unit style : metal Current step : 5000 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 5000 -12785.244 -12785.244 -12954.807 -12954.807 328.0301 328.0301 48753.793 48753.793 -760.06911 -760.06911 6000 -12781.533 -12781.533 -12956.795 -12956.795 339.0573 339.0573 48714.381 48714.381 238.0379 238.0379 Loop time of 79.1622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.989 hours/ns, 12.632 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.364 | 78.364 | 78.364 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19096 | 0.19096 | 0.19096 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56358 | 0.56358 | 0.56358 | 0.0 | 0.71 Other | | 0.04339 | | | 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: 1.27745e+06 ave 1.27745e+06 max 1.27745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277450 Ave neighs/atom = 319.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.556288387388, Press = -14.8056808257507 Setting up Verlet run ... Unit style : metal Current step : 6000 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 6000 -12781.533 -12781.533 -12956.795 -12956.795 339.0573 339.0573 48714.381 48714.381 238.0379 238.0379 7000 -12786.635 -12786.635 -12955.779 -12955.779 327.22038 327.22038 48727.021 48727.021 -494.0122 -494.0122 Loop time of 77.4496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.514 hours/ns, 12.912 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.774 | 76.774 | 76.774 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16927 | 0.16927 | 0.16927 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48271 | 0.48271 | 0.48271 | 0.0 | 0.62 Other | | 0.02336 | | | 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 = 1277494 Ave neighs/atom = 319.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.127608312034, Press = -32.2142968265011 Setting up Verlet run ... Unit style : metal Current step : 7000 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 7000 -12786.635 -12786.635 -12955.779 -12955.779 327.22038 327.22038 48727.021 48727.021 -494.0122 -494.0122 8000 -12782.619 -12782.619 -12958.427 -12958.427 340.1129 340.1129 48669.276 48669.276 1327.4418 1327.4418 Loop time of 75.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.874 hours/ns, 13.307 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.414 | 74.414 | 74.414 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21549 | 0.21549 | 0.21549 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4131 | 0.4131 | 0.4131 | 0.0 | 0.55 Other | | 0.1033 | | | 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: 1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277802 Ave neighs/atom = 319.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963479119728, Press = -0.82367186937899 Setting up Verlet run ... Unit style : metal Current step : 8000 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 8000 -12782.619 -12782.619 -12958.427 -12958.427 340.1129 340.1129 48669.276 48669.276 1327.4418 1327.4418 9000 -12783.149 -12783.149 -12957.181 -12957.181 336.67648 336.67648 48764.251 48764.251 -1418.991 -1418.991 Loop time of 80.8117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.448 hours/ns, 12.374 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.063 | 80.063 | 80.063 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1895 | 0.1895 | 0.1895 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51567 | 0.51567 | 0.51567 | 0.0 | 0.64 Other | | 0.04319 | | | 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: 1.27808e+06 ave 1.27808e+06 max 1.27808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278078 Ave neighs/atom = 319.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814615150466, Press = -0.172070627989317 Setting up Verlet run ... Unit style : metal Current step : 9000 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 9000 -12783.149 -12783.149 -12957.181 -12957.181 336.67648 336.67648 48764.251 48764.251 -1418.991 -1418.991 10000 -12786.339 -12786.339 -12957.898 -12957.898 331.89356 331.89356 48721.634 48721.634 -111.49696 -111.49696 Loop time of 79.8527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.181 hours/ns, 12.523 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.105 | 79.105 | 79.105 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27909 | 0.27909 | 0.27909 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40496 | 0.40496 | 0.40496 | 0.0 | 0.51 Other | | 0.06317 | | | 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: 1.27784e+06 ave 1.27784e+06 max 1.27784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277844 Ave neighs/atom = 319.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79203212599, Press = -12.8108281586899 Setting up Verlet run ... Unit style : metal Current step : 10000 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 10000 -12786.339 -12786.339 -12957.898 -12957.898 331.89356 331.89356 48721.634 48721.634 -111.49696 -111.49696 11000 -12780.931 -12780.931 -12953.795 -12953.795 334.41699 334.41699 48760.832 48760.832 -1256.9419 -1256.9419 Loop time of 78.924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.923 hours/ns, 12.670 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.279 | 78.279 | 78.279 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25937 | 0.25937 | 0.25937 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3425 | 0.3425 | 0.3425 | 0.0 | 0.43 Other | | 0.04301 | | | 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: 1.27754e+06 ave 1.27754e+06 max 1.27754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277536 Ave neighs/atom = 319.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714111132276, Press = -2.81438301943216 Setting up Verlet run ... Unit style : metal Current step : 11000 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 11000 -12780.931 -12780.931 -12953.795 -12953.795 334.41699 334.41699 48760.832 48760.832 -1256.9419 -1256.9419 12000 -12787.502 -12787.502 -12959.831 -12959.831 333.38077 333.38077 48685.965 48685.965 592.38234 592.38234 Loop time of 78.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.839 hours/ns, 12.719 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.935 | 77.935 | 77.935 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5135 | 0.5135 | 0.5135 | 0.0 | 0.65 Other | | 0.04323 | | | 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: 1.27767e+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 = 332.542755736158, Press = -7.5856349717872 Setting up Verlet run ... Unit style : metal Current step : 12000 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 12000 -12787.502 -12787.502 -12959.831 -12959.831 333.38077 333.38077 48685.965 48685.965 592.38234 592.38234 13000 -12782.826 -12782.826 -12955.531 -12955.531 334.10875 334.10875 48691.451 48691.451 661.10138 661.10138 Loop time of 74.9341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.153 ns/day, 20.815 hours/ns, 13.345 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.349 | 74.349 | 74.349 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.159 | 0.159 | 0.159 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40297 | 0.40297 | 0.40297 | 0.0 | 0.54 Other | | 0.02305 | | | 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 = 1278104 Ave neighs/atom = 319.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.465908932581, Press = -1.56671003443648 Setting up Verlet run ... Unit style : metal Current step : 13000 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 13000 -12782.826 -12782.826 -12955.531 -12955.531 334.10875 334.10875 48691.451 48691.451 661.10138 661.10138 14000 -12780.996 -12780.996 -12954.177 -12954.177 335.02993 335.02993 48749.308 48749.308 -622.24347 -622.24347 Loop time of 72.8504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.236 hours/ns, 13.727 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.043 | 72.043 | 72.043 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20894 | 0.20894 | 0.20894 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.51491 | 0.51491 | 0.51491 | 0.0 | 0.71 Other | | 0.08359 | | | 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: 1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278028 Ave neighs/atom = 319.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.398885707063, Press = -0.720069351456039 Setting up Verlet run ... Unit style : metal Current step : 14000 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 14000 -12780.996 -12780.996 -12954.177 -12954.177 335.02993 335.02993 48749.308 48749.308 -622.24347 -622.24347 15000 -12786.752 -12786.752 -12956.35 -12956.35 328.09897 328.09897 48679.74 48679.74 1043.7653 1043.7653 Loop time of 68.6744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.076 hours/ns, 14.561 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.054 | 68.054 | 68.054 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.44821 | 0.44821 | 0.44821 | 0.0 | 0.65 Other | | 0.02314 | | | 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: 1.27741e+06 ave 1.27741e+06 max 1.27741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277406 Ave neighs/atom = 319.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.573036877813, Press = -2.06495306505288 Setting up Verlet run ... Unit style : metal Current step : 15000 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 15000 -12786.752 -12786.752 -12956.35 -12956.35 328.09897 328.09897 48679.74 48679.74 1043.7653 1043.7653 16000 -12778.79 -12778.79 -12952.494 -12952.494 336.04156 336.04156 48776.042 48776.042 -1446.2365 -1446.2365 Loop time of 69.1991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.596 | 68.596 | 68.596 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10891 | 0.10891 | 0.10891 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4307 | 0.4307 | 0.4307 | 0.0 | 0.62 Other | | 0.06302 | | | 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: 1.278e+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 = 332.751954754451, Press = -1.09510607492257 Setting up Verlet run ... Unit style : metal Current step : 16000 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 16000 -12778.79 -12778.79 -12952.494 -12952.494 336.04156 336.04156 48776.042 48776.042 -1446.2365 -1446.2365 17000 -12787.304 -12787.304 -12957.223 -12957.223 328.72161 328.72161 48728.106 48728.106 -573.31697 -573.31697 Loop time of 68.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.028 hours/ns, 14.598 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.024 | 68.024 | 68.024 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18325 | 0.18325 | 0.18325 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27104 | 0.27104 | 0.27104 | 0.0 | 0.40 Other | | 0.02314 | | | 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: 1.27751e+06 ave 1.27751e+06 max 1.27751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277506 Ave neighs/atom = 319.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794724323866, Press = -7.64937540073107 Setting up Verlet run ... Unit style : metal Current step : 17000 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 17000 -12787.304 -12787.304 -12957.223 -12957.223 328.72161 328.72161 48728.106 48728.106 -573.31697 -573.31697 18000 -12779.087 -12779.087 -12954.15 -12954.15 338.66978 338.66978 48667.469 48667.469 1582.4573 1582.4573 Loop time of 61.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.151 hours/ns, 16.196 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.142 | 61.142 | 61.142 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42946 | 0.42946 | 0.42946 | 0.0 | 0.70 Other | | 0.04341 | | | 0.07 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 = 1277856 Ave neighs/atom = 319.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936187954026, Press = 0.936131714412858 Setting up Verlet run ... Unit style : metal Current step : 18000 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 18000 -12779.087 -12779.087 -12954.15 -12954.15 338.66978 338.66978 48667.469 48667.469 1582.4573 1582.4573 19000 -12782.989 -12782.989 -12952.919 -12952.919 328.74077 328.74077 48778.356 48778.356 -1777.7779 -1777.7779 Loop time of 69.1417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.475 | 68.475 | 68.475 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18972 | 0.18972 | 0.18972 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40258 | 0.40258 | 0.40258 | 0.0 | 0.58 Other | | 0.07448 | | | 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: 1.27791e+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 = 332.999632437006, Press = -1.65739903174797 Setting up Verlet run ... Unit style : metal Current step : 19000 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 19000 -12782.989 -12782.989 -12952.919 -12952.919 328.74077 328.74077 48778.356 48778.356 -1777.7779 -1777.7779 20000 -12790.763 -12790.763 -12959.612 -12959.612 326.64932 326.64932 48695.942 48695.942 206.22509 206.22509 Loop time of 68.6747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.076 hours/ns, 14.561 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.858 | 67.858 | 67.858 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1795 | 0.1795 | 0.1795 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57377 | 0.57377 | 0.57377 | 0.0 | 0.84 Other | | 0.06361 | | | 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: 1.27759e+06 ave 1.27759e+06 max 1.27759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277588 Ave neighs/atom = 319.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.990720412981, Press = -4.40456857596321 Setting up Verlet run ... Unit style : metal Current step : 20000 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 20000 -12790.763 -12790.763 -12959.612 -12959.612 326.64932 326.64932 48695.942 48695.942 206.22509 206.22509 21000 -12782.189 -12782.189 -12952.705 -12952.705 329.87522 329.87522 48717.351 48717.351 142.66734 142.66734 Loop time of 66.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.370 hours/ns, 15.121 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.475 | 65.475 | 65.475 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18954 | 0.18954 | 0.18954 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42367 | 0.42367 | 0.42367 | 0.0 | 0.64 Other | | 0.04327 | | | 0.07 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 = 1278140 Ave neighs/atom = 319.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890564191032, Press = -1.96046798277451 Setting up Verlet run ... Unit style : metal Current step : 21000 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 21000 -12782.189 -12782.189 -12952.705 -12952.705 329.87522 329.87522 48717.351 48717.351 142.66734 142.66734 22000 -12783.781 -12783.781 -12955.054 -12955.054 331.33806 331.33806 48740.691 48740.691 -693.59048 -693.59048 Loop time of 62.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.472 hours/ns, 15.898 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.293 | 62.293 | 62.293 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18908 | 0.18908 | 0.18908 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37523 | 0.37523 | 0.37523 | 0.0 | 0.60 Other | | 0.04337 | | | 0.07 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 = 333.038033080661, Press = -0.810469325996046 Setting up Verlet run ... Unit style : metal Current step : 22000 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 22000 -12783.781 -12783.781 -12955.054 -12955.054 331.33806 331.33806 48740.691 48740.691 -693.59048 -693.59048 23000 -12780.835 -12780.835 -12952.636 -12952.636 332.36081 332.36081 48767.762 48767.762 -1134.2669 -1134.2669 Loop time of 68.8309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.120 hours/ns, 14.528 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.205 | 68.205 | 68.205 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.22 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.3937 | 0.3937 | 0.3937 | 0.0 | 0.57 Other | | 0.08329 | | | 0.12 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 = 1277762 Ave neighs/atom = 319.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043696812421, Press = -3.28197114871296 Setting up Verlet run ... Unit style : metal Current step : 23000 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 23000 -12780.835 -12780.835 -12952.636 -12952.636 332.36081 332.36081 48767.762 48767.762 -1134.2669 -1134.2669 24000 -12785.074 -12785.074 -12955.383 -12955.383 329.47446 329.47446 48701.458 48701.458 439.96515 439.96515 Loop time of 67.3321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.703 hours/ns, 14.852 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.584 | 66.584 | 66.584 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53554 | 0.53554 | 0.53554 | 0.0 | 0.80 Other | | 0.08335 | | | 0.12 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: 1.27731e+06 ave 1.27731e+06 max 1.27731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277310 Ave neighs/atom = 319.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024255475475, Press = -4.18228605235088 Setting up Verlet run ... Unit style : metal Current step : 24000 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 24000 -12785.074 -12785.074 -12955.383 -12955.383 329.47446 329.47446 48701.458 48701.458 439.96515 439.96515 25000 -12777.701 -12777.701 -12953.408 -12953.408 339.91636 339.91636 48693.873 48693.873 960.0408 960.0408 Loop time of 66.4343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.454 hours/ns, 15.052 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.672 | 65.672 | 65.672 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.229 | 0.229 | 0.229 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44986 | 0.44986 | 0.44986 | 0.0 | 0.68 Other | | 0.08351 | | | 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: 1.27786e+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 = 333.070840060647, Press = -0.947368521290541 Setting up Verlet run ... Unit style : metal Current step : 25000 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 25000 -12777.701 -12777.701 -12953.408 -12953.408 339.91636 339.91636 48693.873 48693.873 960.0408 960.0408 26000 -12786.131 -12786.131 -12957.781 -12957.781 332.06772 332.06772 48785.975 48785.975 -2093.1876 -2093.1876 Loop time of 64.0657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.796 hours/ns, 15.609 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.45 | 63.45 | 63.45 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16897 | 0.16897 | 0.16897 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42359 | 0.42359 | 0.42359 | 0.0 | 0.66 Other | | 0.02322 | | | 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: 1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277804 Ave neighs/atom = 319.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.189270650964, Press = -2.27373003471605 Setting up Verlet run ... Unit style : metal Current step : 26000 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 26000 -12786.131 -12786.131 -12957.781 -12957.781 332.06772 332.06772 48785.975 48785.975 -2093.1876 -2093.1876 27000 -12782.669 -12782.669 -12956.437 -12956.437 336.16575 336.16575 48708.055 48708.055 140.99834 140.99834 Loop time of 62.5403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.372 hours/ns, 15.990 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.965 | 61.965 | 61.965 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38228 | 0.38228 | 0.38228 | 0.0 | 0.61 Other | | 0.02441 | | | 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: 1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277444 Ave neighs/atom = 319.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180837999307, Press = -5.5085990426433 Setting up Verlet run ... Unit style : metal Current step : 27000 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 27000 -12782.669 -12782.669 -12956.437 -12956.437 336.16575 336.16575 48708.055 48708.055 140.99834 140.99834 28000 -12787.939 -12787.939 -12959.318 -12959.318 331.54436 331.54436 48653.879 48653.879 1545.1674 1545.1674 Loop time of 59.0137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.393 hours/ns, 16.945 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.418 | 58.418 | 58.418 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44375 | 0.44375 | 0.44375 | 0.0 | 0.75 Other | | 0.023 | | | 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: 1.27778e+06 ave 1.27778e+06 max 1.27778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277780 Ave neighs/atom = 319.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.185821849931, Press = -0.216694105969549 Setting up Verlet run ... Unit style : metal Current step : 28000 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 28000 -12787.939 -12787.939 -12959.318 -12959.318 331.54436 331.54436 48653.879 48653.879 1545.1674 1545.1674 29000 -12781.985 -12781.985 -12954.953 -12954.953 334.6181 334.6181 48732.4 48732.4 -293.3802 -293.3802 Loop time of 61.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.167 hours/ns, 16.181 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.287 | 61.287 | 61.287 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36309 | 0.36309 | 0.36309 | 0.0 | 0.59 Other | | 0.02322 | | | 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: 1.27816e+06 ave 1.27816e+06 max 1.27816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278162 Ave neighs/atom = 319.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146751671986, Press = -1.05840475925686 Setting up Verlet run ... Unit style : metal Current step : 29000 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 29000 -12781.985 -12781.985 -12954.953 -12954.953 334.6181 334.6181 48732.4 48732.4 -293.3802 -293.3802 30000 -12777.694 -12777.694 -12953.62 -12953.62 340.34066 340.34066 48763.43 48763.43 -1020.2541 -1020.2541 Loop time of 61.0378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.955 hours/ns, 16.383 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.543 | 60.543 | 60.543 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30219 | 0.30219 | 0.30219 | 0.0 | 0.50 Other | | 0.06334 | | | 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: 1.27753e+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 = 333.13776950738, Press = -1.70517961096637 Setting up Verlet run ... Unit style : metal Current step : 30000 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 30000 -12777.694 -12777.694 -12953.62 -12953.62 340.34066 340.34066 48763.43 48763.43 -1020.2541 -1020.2541 31000 -12783.847 -12783.847 -12958.527 -12958.527 337.92987 337.92987 48680.157 48680.157 1005.8724 1005.8724 Loop time of 60.0553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.682 hours/ns, 16.651 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.451 | 59.451 | 59.451 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069031 | 0.069031 | 0.069031 | 0.0 | 0.11 Output | 0.020113 | 0.020113 | 0.020113 | 0.0 | 0.03 Modify | 0.47136 | 0.47136 | 0.47136 | 0.0 | 0.78 Other | | 0.0433 | .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: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278852 Ave neighs/atom = 319.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.086782785228, Press = 0.227147711494615 Setting up Verlet run ... Unit style : metal Current step : 31000 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 31000 -12831.408 -12831.408 -12979.028 -12979.028 285.58131 285.58131 48693.519 48693.519 -1584.7059 -1584.7059 32000 -12824.61 -12824.61 -12981.391 -12981.391 303.30254 303.30254 48676.587 48676.587 -1186.077 -1186.077 Loop time of 59.5688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.547 hours/ns, 16.787 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.125 | 59.125 | 59.125 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088958 | 0.088958 | 0.088958 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33149 | 0.33149 | 0.33149 | 0.0 | 0.56 Other | | 0.02337 | | | 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: 1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278808 Ave neighs/atom = 319.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.055236238014, Press = 1.69037762912007 Setting up Verlet run ... Unit style : metal Current step : 32000 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 32000 -12824.61 -12824.61 -12981.391 -12981.391 303.30254 303.30254 48676.587 48676.587 -1186.077 -1186.077 33000 -12829.583 -12829.583 -12979.984 -12979.984 290.96016 290.96016 48645.875 48645.875 -207.83284 -207.83284 Loop time of 63.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.557 hours/ns, 15.821 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.567 | 62.567 | 62.567 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38739 | 0.38739 | 0.38739 | 0.0 | 0.61 Other | | 0.04313 | | | 0.07 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: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278850 Ave neighs/atom = 319.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005768302114, Press = 1.45031284205958 Setting up Verlet run ... Unit style : metal Current step : 33000 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 33000 -12829.583 -12829.583 -12979.984 -12979.984 290.96016 290.96016 48645.875 48645.875 -207.83284 -207.83284 34000 -12828.078 -12828.078 -12978.54 -12978.54 291.0791 291.0791 48630.671 48630.671 463.72423 463.72423 Loop time of 61.4162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.060 hours/ns, 16.282 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.888 | 60.888 | 60.888 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15834 | 0.15834 | 0.15834 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34593 | 0.34593 | 0.34593 | 0.0 | 0.56 Other | | 0.02383 | | | 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: 1.27884e+06 ave 1.27884e+06 max 1.27884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278840 Ave neighs/atom = 319.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.014047739874, Press = 0.643477928005409 Setting up Verlet run ... Unit style : metal Current step : 34000 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 34000 -12828.078 -12828.078 -12978.54 -12978.54 291.0791 291.0791 48630.671 48630.671 463.72423 463.72423 35000 -12822.627 -12822.627 -12977.766 -12977.766 300.1269 300.1269 48666.988 48666.988 -592.55659 -592.55659 Loop time of 57.2684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.908 hours/ns, 17.462 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.641 | 56.641 | 56.641 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41022 | 0.41022 | 0.41022 | 0.0 | 0.72 Other | | 0.06343 | | | 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: 1.27877e+06 ave 1.27877e+06 max 1.27877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278772 Ave neighs/atom = 319.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016853984794, Press = -1.36999080406998 Setting up Verlet run ... Unit style : metal Current step : 35000 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 35000 -12822.627 -12822.627 -12977.766 -12977.766 300.1269 300.1269 48666.988 48666.988 -592.55659 -592.55659 36000 -12828.774 -12828.774 -12979.435 -12979.435 291.46212 291.46212 48713.949 48713.949 -2287.9265 -2287.9265 Loop time of 57.2983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.916 hours/ns, 17.453 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.777 | 56.777 | 56.777 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12805 | 0.12805 | 0.12805 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33049 | 0.33049 | 0.33049 | 0.0 | 0.58 Other | | 0.06289 | | | 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: 1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278744 Ave neighs/atom = 319.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048599660617, Press = 2.29593145966686 Setting up Verlet run ... Unit style : metal Current step : 36000 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 36000 -12828.774 -12828.774 -12979.435 -12979.435 291.46212 291.46212 48713.949 48713.949 -2287.9265 -2287.9265 37000 -12824.769 -12824.769 -12975.742 -12975.742 292.06798 292.06798 48614.53 48614.53 1007.6694 1007.6694 Loop time of 57.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.900 hours/ns, 17.471 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.736 | 56.736 | 56.736 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33036 | 0.33036 | 0.33036 | 0.0 | 0.58 Other | | 0.04342 | | | 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: 1.27873e+06 ave 1.27873e+06 max 1.27873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278726 Ave neighs/atom = 319.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108716982861, Press = 1.58247440056579 Setting up Verlet run ... Unit style : metal Current step : 37000 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 37000 -12824.769 -12824.769 -12975.742 -12975.742 292.06798 292.06798 48614.53 48614.53 1007.6694 1007.6694 38000 -12823.577 -12823.577 -12977.588 -12977.588 297.9447 297.9447 48614.697 48614.697 919.85599 919.85599 Loop time of 54.366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.102 hours/ns, 18.394 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.676 | 53.676 | 53.676 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19844 | 0.19844 | 0.19844 | 0.0 | 0.37 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.44801 | 0.44801 | 0.44801 | 0.0 | 0.82 Other | | 0.04309 | | | 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: 1.27875e+06 ave 1.27875e+06 max 1.27875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278750 Ave neighs/atom = 319.688 Neighbor list builds = 0 Dangerous builds = 0 48646.0847879344 LAMMPS calculation completed