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 = 3.1652 3.1652 3.1652 Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000293016 secs Initial system volume: 31710.5267950368 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17729.425 -17729.425 -17800.005 -17800.005 273.15 273.15 31710.527 31710.527 2377.352 2377.352 1000 -17656.702 -17656.702 -17732.496 -17732.496 293.32865 293.32865 31747.887 31747.887 1716.0489 1716.0489 Loop time of 11.5964 on 1 procs for 1000 steps with 2000 atoms Performance: 7.451 ns/day, 3.221 hours/ns, 86.234 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.374 | 11.374 | 11.374 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044643 | 0.044643 | 0.044643 | 0.0 | 0.38 Output | 0.020071 | 0.020071 | 0.020071 | 0.0 | 0.17 Modify | 0.12641 | 0.12641 | 0.12641 | 0.0 | 1.09 Other | | 0.03099 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17656.702 -17656.702 -17732.496 -17732.496 293.32865 293.32865 31747.887 31747.887 1716.0489 1716.0489 2000 -17657.429 -17657.429 -17726.516 -17726.516 267.3767 267.3767 31782.3 31782.3 -1786.9234 -1786.9234 Loop time of 10.8875 on 1 procs for 1000 steps with 2000 atoms Performance: 7.936 ns/day, 3.024 hours/ns, 91.849 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 | 10.605 | 10.605 | 10.605 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06473 | 0.06473 | 0.06473 | 0.0 | 0.59 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20646 | 0.20646 | 0.20646 | 0.0 | 1.90 Other | | 0.01106 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17657.429 -17657.429 -17726.516 -17726.516 267.3767 267.3767 31782.3 31782.3 -1786.9234 -1786.9234 3000 -17658.756 -17658.756 -17727.521 -17727.521 266.12854 266.12854 31770.659 31770.659 -748.80142 -748.80142 Loop time of 11.1483 on 1 procs for 1000 steps with 2000 atoms Performance: 7.750 ns/day, 3.097 hours/ns, 89.700 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.725 | 10.725 | 10.725 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064713 | 0.064713 | 0.064713 | 0.0 | 0.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28719 | 0.28719 | 0.28719 | 0.0 | 2.58 Other | | 0.07111 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17658.756 -17658.756 -17727.521 -17727.521 266.12854 266.12854 31770.659 31770.659 -748.80142 -748.80142 4000 -17657.673 -17657.673 -17726.688 -17726.688 267.09597 267.09597 31765.003 31765.003 207.69027 207.69027 Loop time of 10.9733 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.130 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 | 10.47 | 10.47 | 10.47 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 1.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32709 | 0.32709 | 0.32709 | 0.0 | 2.98 Other | | 0.05103 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17657.673 -17657.673 -17726.688 -17726.688 267.09597 267.09597 31765.003 31765.003 207.69027 207.69027 5000 -17657.979 -17657.979 -17729.608 -17729.608 277.21025 277.21025 31776.124 31776.124 -704.92814 -704.92814 Loop time of 11.3974 on 1 procs for 1000 steps with 2000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.739 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024677 | 0.024677 | 0.024677 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24731 | 0.24731 | 0.24731 | 0.0 | 2.17 Other | | 0.07136 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.93580765606, Press = -55.5162404873406 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17657.979 -17657.979 -17729.608 -17729.608 277.21025 277.21025 31776.124 31776.124 -704.92814 -704.92814 6000 -17657.398 -17657.398 -17728.533 -17728.533 275.29861 275.29861 31784.996 31784.996 -2285.6712 -2285.6712 Loop time of 11.0744 on 1 procs for 1000 steps with 2000 atoms Performance: 7.802 ns/day, 3.076 hours/ns, 90.298 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025168 | 0.025168 | 0.025168 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.32952 | 0.32952 | 0.32952 | 0.0 | 2.98 Other | | 0.03106 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988778916353, Press = 24.4907972022471 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17657.398 -17657.398 -17728.533 -17728.533 275.29861 275.29861 31784.996 31784.996 -2285.6712 -2285.6712 7000 -17659.014 -17659.014 -17729.976 -17729.976 274.62881 274.62881 31786.901 31786.901 -2299.3125 -2299.3125 Loop time of 11.1593 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.611 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064937 | 0.064937 | 0.064937 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22986 | 0.22986 | 0.22986 | 0.0 | 2.06 Other | | 0.02106 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176705251805, Press = 29.1778147222903 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17659.014 -17659.014 -17729.976 -17729.976 274.62881 274.62881 31786.901 31786.901 -2299.3125 -2299.3125 8000 -17656.493 -17656.493 -17725.688 -17725.688 267.79352 267.79352 31781.642 31781.642 -1103.145 -1103.145 Loop time of 11.2207 on 1 procs for 1000 steps with 2000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.121 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.934 | 10.934 | 10.934 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044617 | 0.044617 | 0.044617 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 1.70 Other | | 0.05127 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428813919808, Press = 33.49604792207 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17656.493 -17656.493 -17725.688 -17725.688 267.79352 267.79352 31781.642 31781.642 -1103.145 -1103.145 9000 -17657.624 -17657.624 -17727.73 -17727.73 271.3163 271.3163 31750.792 31750.792 1453.1625 1453.1625 Loop time of 11.0129 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.803 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 | 10.675 | 10.675 | 10.675 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064705 | 0.064705 | 0.064705 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24051 | 0.24051 | 0.24051 | 0.0 | 2.18 Other | | 0.03223 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.172850132539, Press = 29.5672170144413 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17657.624 -17657.624 -17727.73 -17727.73 271.3163 271.3163 31750.792 31750.792 1453.1625 1453.1625 10000 -17654.507 -17654.507 -17725.217 -17725.217 273.65301 273.65301 31754.042 31754.042 1403.181 1403.181 Loop time of 10.8061 on 1 procs for 1000 steps with 2000 atoms Performance: 7.995 ns/day, 3.002 hours/ns, 92.540 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074871 | 0.074871 | 0.074871 | 0.0 | 0.69 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2001 | 0.2001 | 0.2001 | 0.0 | 1.85 Other | | 0.0111 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.791053648141, Press = 11.7768970128644 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17654.507 -17654.507 -17725.217 -17725.217 273.65301 273.65301 31754.042 31754.042 1403.181 1403.181 11000 -17658.292 -17658.292 -17726.993 -17726.993 265.87849 265.87849 31739.448 31739.448 2685.8929 2685.8929 Loop time of 10.723 on 1 procs for 1000 steps with 2000 atoms Performance: 8.057 ns/day, 2.979 hours/ns, 93.257 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.416 | 10.416 | 10.416 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08509 | 0.08509 | 0.08509 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19066 | 0.19066 | 0.19066 | 0.0 | 1.78 Other | | 0.03125 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.802958978854, Press = 11.2877119073977 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17658.292 -17658.292 -17726.993 -17726.993 265.87849 265.87849 31739.448 31739.448 2685.8929 2685.8929 12000 -17655.062 -17655.062 -17728.019 -17728.019 282.35199 282.35199 31767.185 31767.185 -283.94036 -283.94036 Loop time of 10.5318 on 1 procs for 1000 steps with 2000 atoms Performance: 8.204 ns/day, 2.925 hours/ns, 94.951 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044352 | 0.044352 | 0.044352 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18955 | 0.18955 | 0.18955 | 0.0 | 1.80 Other | | 0.03101 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.86902272269, Press = 5.31988910064431 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17655.062 -17655.062 -17728.019 -17728.019 282.35199 282.35199 31767.185 31767.185 -283.94036 -283.94036 13000 -17660.379 -17660.379 -17729.119 -17729.119 266.03148 266.03148 31773.678 31773.678 -846.6719 -846.6719 Loop time of 10.8732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.946 ns/day, 3.020 hours/ns, 91.969 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10614 | 0.10614 | 0.10614 | 0.0 | 0.98 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26047 | 0.26047 | 0.26047 | 0.0 | 2.40 Other | | 0.01121 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.797837768244, Press = 6.30732486170425 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17660.379 -17660.379 -17729.119 -17729.119 266.03148 266.03148 31773.678 31773.678 -846.6719 -846.6719 14000 -17656.54 -17656.54 -17727.199 -17727.199 273.4563 273.4563 31773.425 31773.425 -1188.0248 -1188.0248 Loop time of 10.6551 on 1 procs for 1000 steps with 2000 atoms Performance: 8.109 ns/day, 2.960 hours/ns, 93.852 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.378 | 10.378 | 10.378 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06481 | 0.06481 | 0.06481 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19051 | 0.19051 | 0.19051 | 0.0 | 1.79 Other | | 0.02121 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.832238363514, Press = 5.7155179300992 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17656.54 -17656.54 -17727.199 -17727.199 273.4563 273.4563 31773.425 31773.425 -1188.0248 -1188.0248 15000 -17656.402 -17656.402 -17727.734 -17727.734 276.0616 276.0616 31766.477 31766.477 -128.92245 -128.92245 Loop time of 9.43589 on 1 procs for 1000 steps with 2000 atoms Performance: 9.157 ns/day, 2.621 hours/ns, 105.978 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1892 | 9.1892 | 9.1892 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024716 | 0.024716 | 0.024716 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19078 | 0.19078 | 0.19078 | 0.0 | 2.02 Other | | 0.03118 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.701093946576, Press = 7.43435224620308 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17656.402 -17656.402 -17727.734 -17727.734 276.0616 276.0616 31766.477 31766.477 -128.92245 -128.92245 16000 -17658.352 -17658.352 -17730.053 -17730.053 277.49026 277.49026 31775.228 31775.228 -762.57227 -762.57227 Loop time of 10.3468 on 1 procs for 1000 steps with 2000 atoms Performance: 8.350 ns/day, 2.874 hours/ns, 96.648 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024579 | 0.024579 | 0.024579 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17781 | 0.17781 | 0.17781 | 0.0 | 1.72 Other | | 0.01111 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.804528775877, Press = 2.34289667749781 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17658.352 -17658.352 -17730.053 -17730.053 277.49026 277.49026 31775.228 31775.228 -762.57227 -762.57227 17000 -17659.677 -17659.677 -17727.266 -17727.266 261.57674 261.57674 31767.872 31767.872 442.30345 442.30345 Loop time of 10.7463 on 1 procs for 1000 steps with 2000 atoms Performance: 8.040 ns/day, 2.985 hours/ns, 93.056 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045746 | 0.045746 | 0.045746 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26094 | 0.26094 | 0.26094 | 0.0 | 2.43 Other | | 0.0111 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.803579214273, Press = 3.61937706005132 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17659.677 -17659.677 -17727.266 -17727.266 261.57674 261.57674 31767.872 31767.872 442.30345 442.30345 18000 -17657.846 -17657.846 -17728.076 -17728.076 271.79629 271.79629 31796.436 31796.436 -2925.615 -2925.615 Loop time of 11.3143 on 1 procs for 1000 steps with 2000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.384 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065063 | 0.065063 | 0.065063 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22064 | 0.22064 | 0.22064 | 0.0 | 1.95 Other | | 0.05142 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.756724871295, Press = 6.10723836210578 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17657.846 -17657.846 -17728.076 -17728.076 271.79629 271.79629 31796.436 31796.436 -2925.615 -2925.615 19000 -17657.421 -17657.421 -17728.227 -17728.227 274.02538 274.02538 31781.323 31781.323 -1342.2006 -1342.2006 Loop time of 10.7663 on 1 procs for 1000 steps with 2000 atoms Performance: 8.025 ns/day, 2.991 hours/ns, 92.882 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.5 | 10.5 | 10.5 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054813 | 0.054813 | 0.054813 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2006 | 0.2006 | 0.2006 | 0.0 | 1.86 Other | | 0.01107 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.530123077663, Press = 8.67469449744325 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17657.421 -17657.421 -17728.227 -17728.227 274.02538 274.02538 31781.323 31781.323 -1342.2006 -1342.2006 20000 -17660.654 -17660.654 -17730.696 -17730.696 271.06876 271.06876 31767.904 31767.904 -690.11943 -690.11943 Loop time of 10.527 on 1 procs for 1000 steps with 2000 atoms Performance: 8.207 ns/day, 2.924 hours/ns, 94.994 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024313 | 0.024313 | 0.024313 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17041 | 0.17041 | 0.17041 | 0.0 | 1.62 Other | | 0.03098 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421448341442, Press = 6.39034586247778 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17660.654 -17660.654 -17730.696 -17730.696 271.06876 271.06876 31767.904 31767.904 -690.11943 -690.11943 21000 -17656.714 -17656.714 -17727.917 -17727.917 275.56322 275.56322 31767.394 31767.394 -7.0533705 -7.0533705 Loop time of 10.2126 on 1 procs for 1000 steps with 2000 atoms Performance: 8.460 ns/day, 2.837 hours/ns, 97.918 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9147 | 9.9147 | 9.9147 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025051 | 0.025051 | 0.025051 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24153 | 0.24153 | 0.24153 | 0.0 | 2.36 Other | | 0.03129 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238063960834, Press = 3.489364124163 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17656.714 -17656.714 -17727.917 -17727.917 275.56322 275.56322 31767.394 31767.394 -7.0533705 -7.0533705 22000 -17659.288 -17659.288 -17728.805 -17728.805 269.03746 269.03746 31774.3 31774.3 -875.53578 -875.53578 Loop time of 10.979 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.083 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084423 | 0.084423 | 0.084423 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 2.28 Other | | 0.03097 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193041534449, Press = 2.80658045594888 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17659.288 -17659.288 -17728.805 -17728.805 269.03746 269.03746 31774.3 31774.3 -875.53578 -875.53578 23000 -17652.981 -17652.981 -17725.628 -17725.628 281.14921 281.14921 31772.124 31772.124 -407.59013 -407.59013 Loop time of 9.62953 on 1 procs for 1000 steps with 2000 atoms Performance: 8.972 ns/day, 2.675 hours/ns, 103.847 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3492 | 9.3492 | 9.3492 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084324 | 0.084324 | 0.084324 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.185 | 0.185 | 0.185 | 0.0 | 1.92 Other | | 0.01095 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316159685379, Press = 3.51370661462593 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17652.981 -17652.981 -17725.628 -17725.628 281.14921 281.14921 31772.124 31772.124 -407.59013 -407.59013 24000 -17659.095 -17659.095 -17729.074 -17729.074 270.82866 270.82866 31770.993 31770.993 -617.54515 -617.54515 Loop time of 9.876 on 1 procs for 1000 steps with 2000 atoms Performance: 8.748 ns/day, 2.743 hours/ns, 101.256 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5506 | 9.5506 | 9.5506 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084542 | 0.084542 | 0.084542 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20994 | 0.20994 | 0.20994 | 0.0 | 2.13 Other | | 0.03093 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34348647696, Press = 4.399791791886 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17659.095 -17659.095 -17729.074 -17729.074 270.82866 270.82866 31770.993 31770.993 -617.54515 -617.54515 25000 -17655.768 -17655.768 -17728.915 -17728.915 283.08687 283.08687 31787.156 31787.156 -1784.4279 -1784.4279 Loop time of 10.2064 on 1 procs for 1000 steps with 2000 atoms Performance: 8.465 ns/day, 2.835 hours/ns, 97.977 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 | 9.9811 | 9.9811 | 9.9811 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024364 | 0.024364 | 0.024364 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19008 | 0.19008 | 0.19008 | 0.0 | 1.86 Other | | 0.01086 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.286973864916, Press = 4.17212375948958 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17655.768 -17655.768 -17728.915 -17728.915 283.08687 283.08687 31787.156 31787.156 -1784.4279 -1784.4279 26000 -17656.96 -17656.96 -17728.643 -17728.643 277.42163 277.42163 31762.482 31762.482 556.11998 556.11998 Loop time of 10.1956 on 1 procs for 1000 steps with 2000 atoms Performance: 8.474 ns/day, 2.832 hours/ns, 98.081 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9489 | 9.9489 | 9.9489 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064569 | 0.064569 | 0.064569 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15091 | 0.15091 | 0.15091 | 0.0 | 1.48 Other | | 0.03123 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.174748038532, Press = 3.18039710388879 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17656.96 -17656.96 -17728.643 -17728.643 277.42163 277.42163 31762.482 31762.482 556.11998 556.11998 27000 -17658.03 -17658.03 -17727.06 -17727.06 267.15107 267.15107 31794.162 31794.162 -2916.3184 -2916.3184 Loop time of 10.5715 on 1 procs for 1000 steps with 2000 atoms Performance: 8.173 ns/day, 2.937 hours/ns, 94.594 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 | 10.274 | 10.274 | 10.274 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09472 | 0.09472 | 0.09472 | 0.0 | 0.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19199 | 0.19199 | 0.19199 | 0.0 | 1.82 Other | | 0.011 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.089070258408, Press = 2.21287180033268 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17658.03 -17658.03 -17727.06 -17727.06 267.15107 267.15107 31794.162 31794.162 -2916.3184 -2916.3184 28000 -17655.585 -17655.585 -17726.389 -17726.389 274.0175 274.0175 31782.808 31782.808 -1532.0965 -1532.0965 Loop time of 10.4352 on 1 procs for 1000 steps with 2000 atoms Performance: 8.280 ns/day, 2.899 hours/ns, 95.829 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.124 | 10.124 | 10.124 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089092 | 0.089092 | 0.089092 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21131 | 0.21131 | 0.21131 | 0.0 | 2.02 Other | | 0.01105 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948447055007, Press = 3.22493954108909 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17655.585 -17655.585 -17726.389 -17726.389 274.0175 274.0175 31782.808 31782.808 -1532.0965 -1532.0965 29000 -17662.756 -17662.756 -17730.595 -17730.595 262.54392 262.54392 31760.953 31760.953 224.24618 224.24618 Loop time of 10.4787 on 1 procs for 1000 steps with 2000 atoms Performance: 8.245 ns/day, 2.911 hours/ns, 95.431 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.213 | 10.213 | 10.213 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064535 | 0.064535 | 0.064535 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19051 | 0.19051 | 0.19051 | 0.0 | 1.82 Other | | 0.01101 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917015531658, Press = 4.12846577307452 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17662.756 -17662.756 -17730.595 -17730.595 262.54392 262.54392 31760.953 31760.953 224.24618 224.24618 30000 -17657.228 -17657.228 -17727.797 -17727.797 273.10686 273.10686 31763.037 31763.037 63.738857 63.738857 Loop time of 9.97017 on 1 procs for 1000 steps with 2000 atoms Performance: 8.666 ns/day, 2.769 hours/ns, 100.299 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6444 | 9.6444 | 9.6444 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06424 | 0.06424 | 0.06424 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25032 | 0.25032 | 0.25032 | 0.0 | 2.51 Other | | 0.01121 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846507239869, Press = 1.9405473538632 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17657.228 -17657.228 -17727.797 -17727.797 273.10686 273.10686 31763.037 31763.037 63.738857 63.738857 31000 -17657.058 -17657.058 -17727.927 -17727.927 274.27334 274.27334 31772.05 31772.05 -705.6306 -705.6306 Loop time of 10.6431 on 1 procs for 1000 steps with 2000 atoms Performance: 8.118 ns/day, 2.956 hours/ns, 93.957 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.416 | 10.416 | 10.416 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064905 | 0.064905 | 0.064905 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13077 | 0.13077 | 0.13077 | 0.0 | 1.23 Other | | 0.03125 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913535409805, Press = 2.9164941677198 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17657.058 -17657.058 -17727.927 -17727.927 274.27334 274.27334 31772.05 31772.05 -705.6306 -705.6306 32000 -17655.201 -17655.201 -17726.39 -17726.39 275.51075 275.51075 31790.697 31790.697 -2050.5589 -2050.5589 Loop time of 10.526 on 1 procs for 1000 steps with 2000 atoms Performance: 8.208 ns/day, 2.924 hours/ns, 95.003 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024252 | 0.024252 | 0.024252 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25373 | 0.25373 | 0.25373 | 0.0 | 2.41 Other | | 0.03115 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939409678352, Press = 3.23798423763467 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17655.201 -17655.201 -17726.39 -17726.39 275.51075 275.51075 31790.697 31790.697 -2050.5589 -2050.5589 33000 -17659.252 -17659.252 -17728.852 -17728.852 269.36207 269.36207 31781.418 31781.418 -1642.3525 -1642.3525 Loop time of 10.3692 on 1 procs for 1000 steps with 2000 atoms Performance: 8.332 ns/day, 2.880 hours/ns, 96.440 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.105 | 10.105 | 10.105 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064616 | 0.064616 | 0.064616 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 1.63 Other | | 0.03109 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.974903770029, Press = 1.89421873248609 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17659.252 -17659.252 -17728.852 -17728.852 269.36207 269.36207 31781.418 31781.418 -1642.3525 -1642.3525 34000 -17658.159 -17658.159 -17727.796 -17727.796 269.50288 269.50288 31783.221 31783.221 -1590.6523 -1590.6523 Loop time of 10.2157 on 1 procs for 1000 steps with 2000 atoms Performance: 8.458 ns/day, 2.838 hours/ns, 97.889 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.002 | 10.002 | 10.002 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025241 | 0.025241 | 0.025241 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17716 | 0.17716 | 0.17716 | 0.0 | 1.73 Other | | 0.0109 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950566071553, Press = 3.16298007922858 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17658.159 -17658.159 -17727.796 -17727.796 269.50288 269.50288 31783.221 31783.221 -1590.6523 -1590.6523 35000 -17657.61 -17657.61 -17727.474 -17727.474 270.38059 270.38059 31791.114 31791.114 -2520.6095 -2520.6095 Loop time of 10.3568 on 1 procs for 1000 steps with 2000 atoms Performance: 8.342 ns/day, 2.877 hours/ns, 96.555 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.091 | 10.091 | 10.091 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044407 | 0.044407 | 0.044407 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21024 | 0.21024 | 0.21024 | 0.0 | 2.03 Other | | 0.01102 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872058207304, Press = 2.68421079141596 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17657.61 -17657.61 -17727.474 -17727.474 270.38059 270.38059 31791.114 31791.114 -2520.6095 -2520.6095 36000 -17658.838 -17658.838 -17729.667 -17729.667 274.11634 274.11634 31762.505 31762.505 149.93449 149.93449 Loop time of 10.5723 on 1 procs for 1000 steps with 2000 atoms Performance: 8.172 ns/day, 2.937 hours/ns, 94.586 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024419 | 0.024419 | 0.024419 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 1.41 Other | | 0.01098 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863778161436, Press = 2.60579382324466 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17658.838 -17658.838 -17729.667 -17729.667 274.11634 274.11634 31762.505 31762.505 149.93449 149.93449 37000 -17655.919 -17655.919 -17727.613 -17727.613 277.46474 277.46474 31761.245 31761.245 155.46898 155.46898 Loop time of 10.4652 on 1 procs for 1000 steps with 2000 atoms Performance: 8.256 ns/day, 2.907 hours/ns, 95.555 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.178 | 10.178 | 10.178 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044787 | 0.044787 | 0.044787 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23101 | 0.23101 | 0.23101 | 0.0 | 2.21 Other | | 0.01102 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843928419964, Press = 2.55202768009217 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17655.919 -17655.919 -17727.613 -17727.613 277.46474 277.46474 31761.245 31761.245 155.46898 155.46898 38000 -17658.413 -17658.413 -17727.124 -17727.124 265.92101 265.92101 31769.792 31769.792 -261.41909 -261.41909 Loop time of 12.2102 on 1 procs for 1000 steps with 2000 atoms Performance: 7.076 ns/day, 3.392 hours/ns, 81.898 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 | 11.756 | 11.756 | 11.756 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30759 | 0.30759 | 0.30759 | 0.0 | 2.52 Other | | 0.04135 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789844252804, Press = 3.07441923490427 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17658.413 -17658.413 -17727.124 -17727.124 265.92101 265.92101 31769.792 31769.792 -261.41909 -261.41909 39000 -17653.202 -17653.202 -17725.36 -17725.36 279.26096 279.26096 31774.851 31774.851 -1014.5961 -1014.5961 Loop time of 11.536 on 1 procs for 1000 steps with 2000 atoms Performance: 7.490 ns/day, 3.204 hours/ns, 86.685 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024763 | 0.024763 | 0.024763 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3109 | 0.3109 | 0.3109 | 0.0 | 2.70 Other | | 0.09108 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811262069757, Press = 2.08441317670178 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17653.202 -17653.202 -17725.36 -17725.36 279.26096 279.26096 31774.851 31774.851 -1014.5961 -1014.5961 40000 -17658.272 -17658.272 -17729.259 -17729.259 274.72639 274.72639 31803.098 31803.098 -3459.8251 -3459.8251 Loop time of 12.3605 on 1 procs for 1000 steps with 2000 atoms Performance: 6.990 ns/day, 3.433 hours/ns, 80.903 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065394 | 0.065394 | 0.065394 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28747 | 0.28747 | 0.28747 | 0.0 | 2.33 Other | | 0.01123 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879873917673, Press = 0.10869279189918 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17658.272 -17658.272 -17729.259 -17729.259 274.72639 274.72639 31803.098 31803.098 -3459.8251 -3459.8251 41000 -17653.826 -17653.826 -17727.972 -17727.972 286.95213 286.95213 31795.735 31795.735 -2482.9193 -2482.9193 Loop time of 11.3185 on 1 procs for 1000 steps with 2000 atoms Performance: 7.634 ns/day, 3.144 hours/ns, 88.351 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20992 | 0.20992 | 0.20992 | 0.0 | 1.85 Other | | 0.01119 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945856360003, Press = 0.596413404647913 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17653.826 -17653.826 -17727.972 -17727.972 286.95213 286.95213 31795.735 31795.735 -2482.9193 -2482.9193 42000 -17656.389 -17656.389 -17727.626 -17727.626 275.69444 275.69444 31768.765 31768.765 -297.92025 -297.92025 Loop time of 12.206 on 1 procs for 1000 steps with 2000 atoms Performance: 7.078 ns/day, 3.391 hours/ns, 81.927 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40877 | 0.40877 | 0.40877 | 0.0 | 3.35 Other | | 0.01136 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957974754521, Press = 1.37406239480936 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17656.389 -17656.389 -17727.626 -17727.626 275.69444 275.69444 31768.765 31768.765 -297.92025 -297.92025 43000 -17659.623 -17659.623 -17729.466 -17729.466 270.29767 270.29767 31757.374 31757.374 1074.613 1074.613 Loop time of 11.8512 on 1 procs for 1000 steps with 2000 atoms Performance: 7.290 ns/day, 3.292 hours/ns, 84.380 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.509 | 11.509 | 11.509 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083501 | 0.083501 | 0.083501 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24784 | 0.24784 | 0.24784 | 0.0 | 2.09 Other | | 0.01109 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934706318325, Press = 0.266403909859917 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17659.623 -17659.623 -17729.466 -17729.466 270.29767 270.29767 31757.374 31757.374 1074.613 1074.613 44000 -17654.079 -17654.079 -17727.155 -17727.155 282.81114 282.81114 31750.165 31750.165 1639.9222 1639.9222 Loop time of 12.7957 on 1 procs for 1000 steps with 2000 atoms Performance: 6.752 ns/day, 3.554 hours/ns, 78.151 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 | 12.429 | 12.429 | 12.429 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025189 | 0.025189 | 0.025189 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30998 | 0.30998 | 0.30998 | 0.0 | 2.42 Other | | 0.03126 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953014586913, Press = -0.203978472059597 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17654.079 -17654.079 -17727.155 -17727.155 282.81114 282.81114 31750.165 31750.165 1639.9222 1639.9222 45000 -17659.022 -17659.022 -17729.679 -17729.679 273.45021 273.45021 31754.949 31754.949 624.75376 624.75376 Loop time of 10.918 on 1 procs for 1000 steps with 2000 atoms Performance: 7.914 ns/day, 3.033 hours/ns, 91.592 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.713 | 10.713 | 10.713 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044773 | 0.044773 | 0.044773 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 1.18 Other | | 0.03132 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.009087559364, Press = 0.459711801574899 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17659.022 -17659.022 -17729.679 -17729.679 273.45021 273.45021 31754.949 31754.949 624.75376 624.75376 46000 -17658.159 -17658.159 -17729.145 -17729.145 274.72324 274.72324 31739.044 31739.044 2695.7638 2695.7638 Loop time of 11.3766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.595 ns/day, 3.160 hours/ns, 87.900 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.021 | 11.021 | 11.021 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085157 | 0.085157 | 0.085157 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2393 | 0.2393 | 0.2393 | 0.0 | 2.10 Other | | 0.03123 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.03602138636, Press = 1.80534045116034 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17658.159 -17658.159 -17729.145 -17729.145 274.72324 274.72324 31739.044 31739.044 2695.7638 2695.7638 47000 -17657.859 -17657.859 -17727.553 -17727.553 269.72224 269.72224 31744.61 31744.61 1976.735 1976.735 Loop time of 10.7793 on 1 procs for 1000 steps with 2000 atoms Performance: 8.015 ns/day, 2.994 hours/ns, 92.771 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075006 | 0.075006 | 0.075006 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3341 | 0.3341 | 0.3341 | 0.0 | 3.10 Other | | 0.03244 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989792599495, Press = 1.76113782061369 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17657.859 -17657.859 -17727.553 -17727.553 269.72224 269.72224 31744.61 31744.61 1976.735 1976.735 48000 -17658.675 -17658.675 -17727.529 -17727.529 266.47393 266.47393 31743.37 31743.37 2105.3529 2105.3529 Loop time of 11.5962 on 1 procs for 1000 steps with 2000 atoms Performance: 7.451 ns/day, 3.221 hours/ns, 86.235 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.351 | 11.351 | 11.351 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044811 | 0.044811 | 0.044811 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18916 | 0.18916 | 0.18916 | 0.0 | 1.63 Other | | 0.01118 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988195413254, Press = 1.41062225556673 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17658.675 -17658.675 -17727.529 -17727.529 266.47393 266.47393 31743.37 31743.37 2105.3529 2105.3529 49000 -17654.915 -17654.915 -17727.356 -17727.356 280.3522 280.3522 31758.662 31758.662 1019.0294 1019.0294 Loop time of 10.4451 on 1 procs for 1000 steps with 2000 atoms Performance: 8.272 ns/day, 2.901 hours/ns, 95.739 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.15 | 10.15 | 10.15 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 1.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17906 | 0.17906 | 0.17906 | 0.0 | 1.71 Other | | 0.01095 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986554659608, Press = 1.79054112863697 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17654.915 -17654.915 -17727.356 -17727.356 280.3522 280.3522 31758.662 31758.662 1019.0294 1019.0294 50000 -17656.245 -17656.245 -17727.32 -17727.32 275.06858 275.06858 31789.601 31789.601 -2009.3426 -2009.3426 Loop time of 11.7957 on 1 procs for 1000 steps with 2000 atoms Performance: 7.325 ns/day, 3.277 hours/ns, 84.776 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.374 | 11.374 | 11.374 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065248 | 0.065248 | 0.065248 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27807 | 0.27807 | 0.27807 | 0.0 | 2.36 Other | | 0.07876 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991794547036, Press = 1.39513967480934 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17656.245 -17656.245 -17727.32 -17727.32 275.06858 275.06858 31789.601 31789.601 -2009.3426 -2009.3426 51000 -17658.876 -17658.876 -17729.261 -17729.261 272.39945 272.39945 31785.748 31785.748 -1964.7431 -1964.7431 Loop time of 11.3072 on 1 procs for 1000 steps with 2000 atoms Performance: 7.641 ns/day, 3.141 hours/ns, 88.439 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %totalme | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.71 | 10.71 | 10.71 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065073 | 0.065073 | 0.065073 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36335 | 0.36335 | 0.36335 | 0.0 | 3.24 Other | | 0.07117 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420710046985, Press = 1.47036261984814 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17635.544 -17635.544 -17717.588 -17717.588 317.51659 317.51659 31793.611 31793.611 -1554.9963 -1554.9963 52000 -17634.024 -17634.024 -17714.952 -17714.952 313.20095 313.20095 31803.517 31803.517 -1698.3601 -1698.3601 Loop time of 10.9114 on 1 procs for 1000 steps with 2000 atoms Performance: 7.918 ns/day, 3.031 hours/ns, 91.647 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 | 10.569 | 10.569 | 10.569 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062108 | 0.062108 | 0.062108 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26908 | 0.26908 | 0.26908 | 0.0 | 2.47 Other | | 0.01098 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439875378203, Press = -0.906137466378943 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17634.024 -17634.024 -17714.952 -17714.952 313.20095 313.20095 31803.517 31803.517 -1698.3601 -1698.3601 53000 -17639.099 -17639.099 -17717.525 -17717.525 303.51856 303.51856 31784.105 31784.105 -497.66216 -497.66216 Loop time of 10.2352 on 1 procs for 1000 steps with 2000 atoms Performance: 8.441 ns/day, 2.843 hours/ns, 97.702 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9707 | 9.9707 | 9.9707 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084414 | 0.084414 | 0.084414 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 1.65 Other | | 0.01091 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.464185172777, Press = -0.687950623035905 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17639.099 -17639.099 -17717.525 -17717.525 303.51856 303.51856 31784.105 31784.105 -497.66216 -497.66216 54000 -17637.729 -17637.729 -17718.072 -17718.072 310.93707 310.93707 31751.456 31751.456 2823.1143 2823.1143 Loop time of 10.1873 on 1 procs for 1000 steps with 2000 atoms Performance: 8.481 ns/day, 2.830 hours/ns, 98.162 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8581 | 9.8581 | 9.8581 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 1.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20919 | 0.20919 | 0.20919 | 0.0 | 2.05 Other | | 0.011 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414447340201, Press = 0.294990237404425 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17637.729 -17637.729 -17718.072 -17718.072 310.93707 310.93707 31751.456 31751.456 2823.1143 2823.1143 55000 -17635.971 -17635.971 -17717.74 -17717.74 316.45602 316.45602 31768.807 31768.807 914.55339 914.55339 Loop time of 9.85245 on 1 procs for 1000 steps with 2000 atoms Performance: 8.769 ns/day, 2.737 hours/ns, 101.498 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 | 9.5878 | 9.5878 | 9.5878 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064422 | 0.064422 | 0.064422 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 1.72 Other | | 0.03093 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405877211976, Press = 0.71585322857026 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17635.971 -17635.971 -17717.74 -17717.74 316.45602 316.45602 31768.807 31768.807 914.55339 914.55339 56000 -17635.233 -17635.233 -17716.635 -17716.635 315.03589 315.03589 31771.982 31771.982 881.82696 881.82696 Loop time of 11.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.837 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044514 | 0.044514 | 0.044514 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31025 | 0.31025 | 0.31025 | 0.0 | 2.82 Other | | 0.01109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351905042484, Press = 0.734135846901852 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17635.233 -17635.233 -17716.635 -17716.635 315.03589 315.03589 31771.982 31771.982 881.82696 881.82696 57000 -17637.468 -17637.468 -17718.093 -17718.093 312.02396 312.02396 31781.422 31781.422 -18.775801 -18.775801 Loop time of 10.5749 on 1 procs for 1000 steps with 2000 atoms Performance: 8.170 ns/day, 2.937 hours/ns, 94.563 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 1.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20012 | 0.20012 | 0.20012 | 0.0 | 1.89 Other | | 0.01102 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.363300357171, Press = 1.11809809130044 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17637.468 -17637.468 -17718.093 -17718.093 312.02396 312.02396 31781.422 31781.422 -18.775801 -18.775801 58000 -17632.862 -17632.862 -17715.211 -17715.211 318.69856 318.69856 31808.267 31808.267 -2014.2105 -2014.2105 Loop time of 10.9761 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.107 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 | 10.736 | 10.736 | 10.736 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059704 | 0.059704 | 0.059704 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1692 | 0.1692 | 0.1692 | 0.0 | 1.54 Other | | 0.011 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4058667241, Press = 0.839195210669779 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17632.862 -17632.862 -17715.211 -17715.211 318.69856 318.69856 31808.267 31808.267 -2014.2105 -2014.2105 59000 -17636.678 -17636.678 -17719.068 -17719.068 318.8568 318.8568 31784.994 31784.994 -26.551544 -26.551544 Loop time of 10.7427 on 1 procs for 1000 steps with 2000 atoms Performance: 8.043 ns/day, 2.984 hours/ns, 93.086 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064602 | 0.064602 | 0.064602 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22943 | 0.22943 | 0.22943 | 0.0 | 2.14 Other | | 0.03103 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43992865346, Press = -0.0569496077001736 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17636.678 -17636.678 -17719.068 -17719.068 318.8568 318.8568 31784.994 31784.994 -26.551544 -26.551544 60000 -17635.257 -17635.257 -17716.825 -17716.825 315.67537 315.67537 31768.391 31768.391 1424.0702 1424.0702 Loop time of 10.5255 on 1 procs for 1000 steps with 2000 atoms Performance: 8.209 ns/day, 2.924 hours/ns, 95.007 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 | 10.261 | 10.261 | 10.261 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064195 | 0.064195 | 0.064195 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16964 | 0.16964 | 0.16964 | 0.0 | 1.61 Other | | 0.03086 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418605377895, Press = 0.144751478079294 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17635.257 -17635.257 -17716.825 -17716.825 315.67537 315.67537 31768.391 31768.391 1424.0702 1424.0702 61000 -17641.092 -17641.092 -17720.92 -17720.92 308.94286 308.94286 31774.601 31774.601 -241.7702 -241.7702 Loop time of 9.39235 on 1 procs for 1000 steps with 2000 atoms Performance: 9.199 ns/day, 2.609 hours/ns, 106.470 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 | 9.1037 | 9.1037 | 9.1037 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088027 | 0.088027 | 0.088027 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18969 | 0.18969 | 0.18969 | 0.0 | 2.02 Other | | 0.01093 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395046229621, Press = 1.08977406934261 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17641.092 -17641.092 -17720.92 -17720.92 308.94286 308.94286 31774.601 31774.601 -241.7702 -241.7702 62000 -17634.458 -17634.458 -17716.599 -17716.599 317.89481 317.89481 31760.51 31760.51 1928.3142 1928.3142 Loop time of 10.7223 on 1 procs for 1000 steps with 2000 atoms Performance: 8.058 ns/day, 2.978 hours/ns, 93.263 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.436 | 10.436 | 10.436 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044534 | 0.044534 | 0.044534 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23077 | 0.23077 | 0.23077 | 0.0 | 2.15 Other | | 0.01103 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359034266469, Press = 0.57853921755179 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17634.458 -17634.458 -17716.599 -17716.599 317.89481 317.89481 31760.51 31760.51 1928.3142 1928.3142 63000 -17634.353 -17634.353 -17715.622 -17715.622 314.51958 314.51958 31764.582 31764.582 1193.3376 1193.3376 Loop time of 11.0788 on 1 procs for 1000 steps with 2000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.262 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12475 | 0.12475 | 0.12475 | 0.0 | 1.13 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24954 | 0.24954 | 0.24954 | 0.0 | 2.25 Other | | 0.01124 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.342928720115, Press = 1.61793291732136 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17634.353 -17634.353 -17715.622 -17715.622 314.51958 314.51958 31764.582 31764.582 1193.3376 1193.3376 64000 -17636.984 -17636.984 -17716.548 -17716.548 307.92286 307.92286 31801.652 31801.652 -2312.1275 -2312.1275 Loop time of 10.5993 on 1 procs for 1000 steps with 2000 atoms Performance: 8.152 ns/day, 2.944 hours/ns, 94.346 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.334 | 10.334 | 10.334 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044613 | 0.044613 | 0.044613 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18986 | 0.18986 | 0.18986 | 0.0 | 1.79 Other | | 0.03109 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374794397732, Press = -0.0548733179564241 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17636.984 -17636.984 -17716.548 -17716.548 307.92286 307.92286 31801.652 31801.652 -2312.1275 -2312.1275 65000 -17637.521 -17637.521 -17717.046 -17717.046 307.77235 307.77235 31792.533 31792.533 -1117.7883 -1117.7883 Loop time of 11.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.770 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 | 10.771 | 10.771 | 10.771 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044459 | 0.044459 | 0.044459 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19015 | 0.19015 | 0.19015 | 0.0 | 1.73 Other | | 0.01119 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394634568259, Press = 0.246757813076429 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17637.521 -17637.521 -17717.046 -17717.046 307.77235 307.77235 31792.533 31792.533 -1117.7883 -1117.7883 66000 -17635.709 -17635.709 -17718.133 -17718.133 318.98693 318.98693 31774.639 31774.639 598.65498 598.65498 Loop time of 10.1969 on 1 procs for 1000 steps with 2000 atoms Performance: 8.473 ns/day, 2.832 hours/ns, 98.069 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089084 | 0.089084 | 0.089084 | 0.0 | 0.87 Other | | 0.01077 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406461894029, Press = 0.296832319255934 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17635.709 -17635.709 -17718.133 -17718.133 318.98693 318.98693 31774.639 31774.639 598.65498 598.65498 67000 -17637.689 -17637.689 -17717.222 -17717.222 307.80307 307.80307 31743.181 31743.181 3534.03 3534.03 Loop time of 10.0211 on 1 procs for 1000 steps with 2000 atoms Performance: 8.622 ns/day, 2.784 hours/ns, 99.790 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7766 | 9.7766 | 9.7766 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064607 | 0.064607 | 0.064607 | 0.0 | 0.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 1.48 Other | | 0.03111 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370494113599, Press = 1.02124338158559 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17637.689 -17637.689 -17717.222 -17717.222 307.80307 307.80307 31743.181 31743.181 3534.03 3534.03 68000 -17634.689 -17634.689 -17716.703 -17716.703 317.40133 317.40133 31762.762 31762.762 1329.5102 1329.5102 Loop time of 10.7715 on 1 procs for 1000 steps with 2000 atoms Performance: 8.021 ns/day, 2.992 hours/ns, 92.838 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20966 | 0.20966 | 0.20966 | 0.0 | 1.95 Other | | 0.01106 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360039915737, Press = 0.372682653196677 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17634.689 -17634.689 -17716.703 -17716.703 317.40133 317.40133 31762.762 31762.762 1329.5102 1329.5102 69000 -17636.252 -17636.252 -17716.832 -17716.832 311.85364 311.85364 31784.755 31784.755 11.044347 11.044347 Loop time of 9.50729 on 1 procs for 1000 steps with 2000 atoms Performance: 9.088 ns/day, 2.641 hours/ns, 105.182 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2806 | 9.2806 | 9.2806 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044592 | 0.044592 | 0.044592 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17106 | 0.17106 | 0.17106 | 0.0 | 1.80 Other | | 0.01103 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362853160829, Press = -0.129328920506008 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17636.252 -17636.252 -17716.832 -17716.832 311.85364 311.85364 31784.755 31784.755 11.044347 11.044347 70000 -17630.815 -17630.815 -17711.88 -17711.88 313.73129 313.73129 31781.099 31781.099 665.57697 665.57697 Loop time of 9.61119 on 1 procs for 1000 steps with 2000 atoms Performance: 8.990 ns/day, 2.670 hours/ns, 104.045 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4261 | 9.4261 | 9.4261 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 1.56 Other | | 0.01096 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391731450669, Press = 0.532187603189813 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17630.815 -17630.815 -17711.88 -17711.88 313.73129 313.73129 31781.099 31781.099 665.57697 665.57697 71000 -17636.234 -17636.234 -17717.095 -17717.095 312.94301 312.94301 31751.934 31751.934 2897.839 2897.839 Loop time of 10.605 on 1 procs for 1000 steps with 2000 atoms Performance: 8.147 ns/day, 2.946 hours/ns, 94.296 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 | 10.347 | 10.347 | 10.347 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18425 | 0.18425 | 0.18425 | 0.0 | 1.74 Other | | 0.0497 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223960 ave 223960 max 223960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223960 Ave neighs/atom = 111.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420269796366, Press = 0.19610457278745 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17636.234 -17636.234 -17717.095 -17717.095 312.94301 312.94301 31751.934 31751.934 2897.839 2897.839 72000 -17637.857 -17637.857 -17717.88 -17717.88 309.70002 309.70002 31759.85 31759.85 2219.5136 2219.5136 Loop time of 9.10468 on 1 procs for 1000 steps with 2000 atoms Performance: 9.490 ns/day, 2.529 hours/ns, 109.834 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8752 | 8.8752 | 8.8752 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044133 | 0.044133 | 0.044133 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17386 | 0.17386 | 0.17386 | 0.0 | 1.91 Other | | 0.01143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401865042377, Press = 2.26931756248196 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17637.857 -17637.857 -17717.88 -17717.88 309.70002 309.70002 31759.85 31759.85 2219.5136 2219.5136 73000 -17633.856 -17633.856 -17715.581 -17715.581 316.2825 316.2825 31800.166 31800.166 -1631.9518 -1631.9518 Loop time of 9.70351 on 1 procs for 1000 steps with 2000 atoms Performance: 8.904 ns/day, 2.695 hours/ns, 103.056 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 | 9.4746 | 9.4746 | 9.4746 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 0.25 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.16999 | 0.16999 | 0.16999 | 0.0 | 1.75 Other | | 0.03429 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379102218018, Press = 0.314585398892513 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17633.856 -17633.856 -17715.581 -17715.581 316.2825 316.2825 31800.166 31800.166 -1631.9518 -1631.9518 74000 -17640.551 -17640.551 -17720.157 -17720.157 308.08483 308.08483 31748.331 31748.331 3426.1867 3426.1867 Loop time of 10.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 8.496 ns/day, 2.825 hours/ns, 98.333 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 | 9.8538 | 9.8538 | 9.8538 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 1.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.20019 | 0.20019 | 0.20019 | 0.0 | 1.97 Other | | 0.01099 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364350109065, Press = 0.573207160263233 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17640.551 -17640.551 -17720.157 -17720.157 308.08483 308.08483 31748.331 31748.331 3426.1867 3426.1867 75000 -17635.94 -17635.94 -17716.603 -17716.603 312.17376 312.17376 31756.684 31756.684 2352.6733 2352.6733 Loop time of 10.3924 on 1 procs for 1000 steps with 2000 atoms Performance: 8.314 ns/day, 2.887 hours/ns, 96.224 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 | 10.169 | 10.169 | 10.169 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024272 | 0.024272 | 0.024272 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16828 | 0.16828 | 0.16828 | 0.0 | 1.62 Other | | 0.03087 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.321185919789, Press = 0.531972506054188 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17635.94 -17635.94 -17716.603 -17716.603 312.17376 312.17376 31756.684 31756.684 2352.6733 2352.6733 76000 -17629.996 -17629.996 -17714.651 -17714.651 327.62262 327.62262 31749.212 31749.212 3242.2687 3242.2687 Loop time of 9.34351 on 1 procs for 1000 steps with 2000 atoms Performance: 9.247 ns/day, 2.595 hours/ns, 107.026 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1364 | 9.1364 | 9.1364 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13056 | 0.13056 | 0.13056 | 0.0 | 1.40 Other | | 0.05157 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338670373621, Press = 0.880395312143469 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17629.996 -17629.996 -17714.651 -17714.651 327.62262 327.62262 31749.212 31749.212 3242.2687 3242.2687 77000 -17637.214 -17637.214 -17715.448 -17715.448 302.77167 302.77167 31835.93 31835.93 -5040.069 -5040.069 Loop time of 9.1495 on 1 procs for 1000 steps with 2000 atoms Performance: 9.443 ns/day, 2.542 hours/ns, 109.296 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8639 | 8.8639 | 8.8639 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064341 | 0.064341 | 0.064341 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21021 | 0.21021 | 0.21021 | 0.0 | 2.30 Other | | 0.01103 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369641386497, Press = 0.729983905091525 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17637.214 -17637.214 -17715.448 -17715.448 302.77167 302.77167 31835.93 31835.93 -5040.069 -5040.069 78000 -17633.567 -17633.567 -17714.838 -17714.838 314.52783 314.52783 31799.619 31799.619 -1683.5625 -1683.5625 Loop time of 9.21859 on 1 procs for 1000 steps with 2000 atoms Performance: 9.372 ns/day, 2.561 hours/ns, 108.476 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 | 9.0524 | 9.0524 | 9.0524 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1303 | 0.1303 | 0.1303 | 0.0 | 1.41 Other | | 0.0112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39256437682, Press = -0.0297896624294824 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17633.567 -17633.567 -17714.838 -17714.838 314.52783 314.52783 31799.619 31799.619 -1683.5625 -1683.5625 79000 -17635.767 -17635.767 -17715.809 -17715.809 309.76892 309.76892 31789.066 31789.066 -394.10627 -394.10627 Loop time of 9.12787 on 1 procs for 1000 steps with 2000 atoms Performance: 9.466 ns/day, 2.536 hours/ns, 109.555 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9222 | 8.9222 | 8.9222 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024364 | 0.024364 | 0.024364 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 1.87 Other | | 0.01073 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455008677686, Press = 0.0446233016499196 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17635.767 -17635.767 -17715.809 -17715.809 309.76892 309.76892 31789.066 31789.066 -394.10627 -394.10627 80000 -17636.215 -17636.215 -17716.266 -17716.266 309.80568 309.80568 31776.889 31776.889 1010.2771 1010.2771 Loop time of 8.13662 on 1 procs for 1000 steps with 2000 atoms Performance: 10.619 ns/day, 2.260 hours/ns, 122.901 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9118 | 7.9118 | 7.9118 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043985 | 0.043985 | 0.043985 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 2.09 Other | | 0.01089 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.449386649396, Press = 0.629934229980524 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17636.215 -17636.215 -17716.266 -17716.266 309.80568 309.80568 31776.889 31776.889 1010.2771 1010.2771 81000 -17635.044 -17635.044 -17716.724 -17716.724 316.10864 316.10864 31798.696 31798.696 -1681.7662 -1681.7662 Loop time of 8.8335 on 1 procs for 1000 steps with 2000 atoms Performance: 9.781 ns/day, 2.454 hours/ns, 113.205 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5878 | 8.5878 | 8.5878 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02427 | 0.02427 | 0.02427 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21051 | 0.21051 | 0.21051 | 0.0 | 2.38 Other | | 0.01095 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485009188366, Press = -0.029996013388975 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17635.044 -17635.044 -17716.724 -17716.724 316.10864 316.10864 31798.696 31798.696 -1681.7662 -1681.7662 82000 -17639.675 -17639.675 -17717.705 -17717.705 301.9841 301.9841 31768.924 31768.924 852.55302 852.55302 Loop time of 7.52678 on 1 procs for 1000 steps with 2000 atoms Performance: 11.479 ns/day, 2.091 hours/ns, 132.859 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2422 | 7.2422 | 7.2422 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064046 | 0.064046 | 0.064046 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20966 | 0.20966 | 0.20966 | 0.0 | 2.79 Other | | 0.01081 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459421434777, Press = -0.104791924950705 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17639.675 -17639.675 -17717.705 -17717.705 301.9841 301.9841 31768.924 31768.924 852.55302 852.55302 83000 -17636.835 -17636.835 -17718.718 -17718.718 316.89438 316.89438 31764.763 31764.763 1221.2088 1221.2088 Loop time of 8.02831 on 1 procs for 1000 steps with 2000 atoms Performance: 10.762 ns/day, 2.230 hours/ns, 124.559 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7619 | 7.7619 | 7.7619 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19166 | 0.19166 | 0.19166 | 0.0 | 2.39 Other | | 0.03078 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.431552153596, Press = 0.377163414203986 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17636.835 -17636.835 -17718.718 -17718.718 316.89438 316.89438 31764.763 31764.763 1221.2088 1221.2088 84000 -17639.67 -17639.67 -17718.96 -17718.96 306.85881 306.85881 31740.98 31740.98 3720.9599 3720.9599 Loop time of 7.71 on 1 procs for 1000 steps with 2000 atoms Performance: 11.206 ns/day, 2.142 hours/ns, 129.702 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4448 | 7.4448 | 7.4448 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044023 | 0.044023 | 0.044023 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21046 | 0.21046 | 0.21046 | 0.0 | 2.73 Other | | 0.0107 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43097152603, Press = 1.44969986300825 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17639.67 -17639.67 -17718.96 -17718.96 306.85881 306.85881 31740.98 31740.98 3720.9599 3720.9599 85000 -17635.254 -17635.254 -17718.343 -17718.343 321.56556 321.56556 31801.631 31801.631 -1527.1685 -1527.1685 Loop time of 6.01728 on 1 procs for 1000 steps with 2000 atoms Performance: 14.359 ns/day, 1.671 hours/ns, 166.188 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8309 | 5.8309 | 5.8309 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023958 | 0.023958 | 0.023958 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11169 | 0.11169 | 0.11169 | 0.0 | 1.86 Other | | 0.05071 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404964598268, Press = 1.34779462221261 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17635.254 -17635.254 -17718.343 -17718.343 321.56556 321.56556 31801.631 31801.631 -1527.1685 -1527.1685 86000 -17639.483 -17639.483 -17717.968 -17717.968 303.74828 303.74828 31783.667 31783.667 -170.08769 -170.08769 Loop time of 7.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 12.301 ns/day, 1.951 hours/ns, 142.371 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8285 | 6.8285 | 6.8285 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14081 | 0.14081 | 0.14081 | 0.0 | 2.00 Other | | 0.03089 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376329138432, Press = 0.0339993381502771 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17639.483 -17639.483 -17717.968 -17717.968 303.74828 303.74828 31783.667 31783.667 -170.08769 -170.08769 87000 -17637.026 -17637.026 -17717.809 -17717.809 312.63919 312.63919 31789.605 31789.605 -538.0316 -538.0316 Loop time of 7.13328 on 1 procs for 1000 steps with 2000 atoms Performance: 12.112 ns/day, 1.981 hours/ns, 140.188 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 | 6.9894 | 6.9894 | 6.9894 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023762 | 0.023762 | 0.023762 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10932 | 0.10932 | 0.10932 | 0.0 | 1.53 Other | | 0.01079 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383720681658, Press = 0.59983274258597 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17637.026 -17637.026 -17717.809 -17717.809 312.63919 312.63919 31789.605 31789.605 -538.0316 -538.0316 88000 -17635.759 -17635.759 -17719.457 -17719.457 323.91946 323.91946 31811.598 31811.598 -2850.7867 -2850.7867 Loop time of 7.05646 on 1 procs for 1000 steps with 2000 atoms Performance: 12.244 ns/day, 1.960 hours/ns, 141.714 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9308 | 6.9308 | 6.9308 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.090948 | 0.090948 | 0.090948 | 0.0 | 1.29 Other | | 0.01096 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390536996547, Press = 0.425395790849005 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17635.759 -17635.759 -17719.457 -17719.457 323.91946 323.91946 31811.598 31811.598 -2850.7867 -2850.7867 89000 -17636.047 -17636.047 -17715.418 -17715.418 307.17474 307.17474 31784.78 31784.78 -482.91239 -482.91239 Loop time of 7.67277 on 1 procs for 1000 steps with 2000 atoms Performance: 11.261 ns/day, 2.131 hours/ns, 130.331 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4675 | 7.4675 | 7.4675 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083533 | 0.083533 | 0.083533 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11097 | 0.11097 | 0.11097 | 0.0 | 1.45 Other | | 0.01077 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418530445299, Press = 0.603430736621491 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17636.047 -17636.047 -17715.418 -17715.418 307.17474 307.17474 31784.78 31784.78 -482.91239 -482.91239 90000 -17635.319 -17635.319 -17716.692 -17716.692 314.92064 314.92064 31806.196 31806.196 -2706.223 -2706.223 Loop time of 7.43898 on 1 procs for 1000 steps with 2000 atoms Performance: 11.614 ns/day, 2.066 hours/ns, 134.427 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2183 | 7.2183 | 7.2183 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078571 | 0.078571 | 0.078571 | 0.0 | 1.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13115 | 0.13115 | 0.13115 | 0.0 | 1.76 Other | | 0.01093 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414673888903, Press = 0.57001052659333 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17635.319 -17635.319 -17716.692 -17716.692 314.92064 314.92064 31806.196 31806.196 -2706.223 -2706.223 91000 -17634.396 -17634.396 -17715.055 -17715.055 312.15957 312.15957 31742.228 31742.228 4312.0443 4312.0443 Loop time of 7.77758 on 1 procs for 1000 steps with 2000 atoms Performance: 11.109 ns/day, 2.160 hours/ns, 128.575 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5125 | 7.5125 | 7.5125 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043688 | 0.043688 | 0.043688 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19059 | 0.19059 | 0.19059 | 0.0 | 2.45 Other | | 0.0308 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425593282875, Press = 0.0301324635299393 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17634.396 -17634.396 -17715.055 -17715.055 312.15957 312.15957 31742.228 31742.228 4312.0443 4312.0443 92000 -17636.288 -17636.288 -17716.829 -17716.829 311.70205 311.70205 31797.868 31797.868 -1577.5733 -1577.5733 Loop time of 8.4931 on 1 procs for 1000 steps with 2000 atoms Performance: 10.173 ns/day, 2.359 hours/ns, 117.743 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2477 | 8.2477 | 8.2477 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083791 | 0.083791 | 0.083791 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 1.77 Other | | 0.01091 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4351130876, Press = 0.929149771442352 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17636.288 -17636.288 -17716.829 -17716.829 311.70205 311.70205 31797.868 31797.868 -1577.5733 -1577.5733 93000 -17634.348 -17634.348 -17717.273 -17717.273 320.92895 320.92895 31775.105 31775.105 394.68652 394.68652 Loop time of 7.54792 on 1 procs for 1000 steps with 2000 atoms Performance: 11.447 ns/day, 2.097 hours/ns, 132.487 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2808 | 7.2808 | 7.2808 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043996 | 0.043996 | 0.043996 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21224 | 0.21224 | 0.21224 | 0.0 | 2.81 Other | | 0.01085 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.471449085804, Press = 0.166601540045992 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17634.348 -17634.348 -17717.273 -17717.273 320.92895 320.92895 31775.105 31775.105 394.68652 394.68652 94000 -17635.054 -17635.054 -17716.232 -17716.232 314.16719 314.16719 31803.685 31803.685 -1880.9718 -1880.9718 Loop time of 7.84225 on 1 procs for 1000 steps with 2000 atoms Performance: 11.017 ns/day, 2.178 hours/ns, 127.514 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6256 | 7.6256 | 7.6256 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07402 | 0.07402 | 0.07402 | 0.0 | 0.94 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13181 | 0.13181 | 0.13181 | 0.0 | 1.68 Other | | 0.0108 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44916561974, Press = 0.671716071272066 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17635.054 -17635.054 -17716.232 -17716.232 314.16719 314.16719 31803.685 31803.685 -1880.9718 -1880.9718 95000 -17639.929 -17639.929 -17719.009 -17719.009 306.0504 306.0504 31797.027 31797.027 -1879.9041 -1879.9041 Loop time of 7.80315 on 1 procs for 1000 steps with 2000 atoms Performance: 11.072 ns/day, 2.168 hours/ns, 128.153 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5214 | 7.5214 | 7.5214 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023542 | 0.023542 | 0.023542 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24748 | 0.24748 | 0.24748 | 0.0 | 3.17 Other | | 0.01071 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428903986129, Press = 0.20911411866052 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17639.929 -17639.929 -17719.009 -17719.009 306.0504 306.0504 31797.027 31797.027 -1879.9041 -1879.9041 96000 -17634.743 -17634.743 -17716.006 -17716.006 314.4958 314.4958 31746.718 31746.718 3128.2084 3128.2084 Loop time of 7.92806 on 1 procs for 1000 steps with 2000 atoms Performance: 10.898 ns/day, 2.202 hours/ns, 126.134 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7417 | 7.7417 | 7.7417 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044032 | 0.044032 | 0.044032 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13149 | 0.13149 | 0.13149 | 0.0 | 1.66 Other | | 0.01079 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407370720594, Press = 0.107551434784383 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17634.743 -17634.743 -17716.006 -17716.006 314.4958 314.4958 31746.718 31746.718 3128.2084 3128.2084 97000 -17636.905 -17636.905 -17717.813 -17717.813 313.12227 313.12227 31763.214 31763.214 1651.0899 1651.0899 Loop time of 7.81908 on 1 procs for 1000 steps with 2000 atoms Performance: 11.050 ns/day, 2.172 hours/ns, 127.892 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5527 | 7.5527 | 7.5527 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064311 | 0.064311 | 0.064311 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19114 | 0.19114 | 0.19114 | 0.0 | 2.44 Other | | 0.01089 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396133269735, Press = 0.494977569144297 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17636.905 -17636.905 -17717.813 -17717.813 313.12227 313.12227 31763.214 31763.214 1651.0899 1651.0899 98000 -17634.153 -17634.153 -17716.024 -17716.024 316.8479 316.8479 31789.622 31789.622 -422.46831 -422.46831 Loop time of 5.90166 on 1 procs for 1000 steps with 2000 atoms Performance: 14.640 ns/day, 1.639 hours/ns, 169.444 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.716 | 5.716 | 5.716 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043695 | 0.043695 | 0.043695 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13136 | 0.13136 | 0.13136 | 0.0 | 2.23 Other | | 0.01063 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397640578835, Press = 0.681662454374223 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17634.153 -17634.153 -17716.024 -17716.024 316.8479 316.8479 31789.622 31789.622 -422.46831 -422.46831 99000 -17637.315 -17637.315 -17718.544 -17718.544 314.36512 314.36512 31807.411 31807.411 -2462.561 -2462.561 Loop time of 6.32299 on 1 procs for 1000 steps with 2000 atoms Performance: 13.664 ns/day, 1.756 hours/ns, 158.153 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1968 | 6.1968 | 6.1968 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023624 | 0.023624 | 0.023624 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091751 | 0.091751 | 0.091751 | 0.0 | 1.45 Other | | 0.0108 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410626636527, Press = 0.183406771999874 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17637.315 -17637.315 -17718.544 -17718.544 314.36512 314.36512 31807.411 31807.411 -2462.561 -2462.561 100000 -17633.761 -17633.761 -17716.283 -17716.283 319.36571 319.36571 31798.784 31798.784 -900.37176 -900.37176 Loop time of 8.27193 on 1 procs for 1000 steps with 2000 atoms Performance: 10.445 ns/day, 2.298 hours/ns, 120.891 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0264 | 8.0264 | 8.0264 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043824 | 0.043824 | 0.043824 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 2.06 Other | | 0.03091 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426143462152, Press = 0.322805861257078 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17633.761 -17633.761 -17716.283 -17716.283 319.36571 319.36571 31798.784 31798.784 -900.37176 -900.37176 101000 -17636.494 -17636.494 -17715.774 -17715.774 306.82007 306.82007 31776.712 31776.712 971.87374 971.87374 Loop time of 8.49096 on 1 procs for 1000 steps with 2000 atoms Performance: 10.176 ns/day, 2.359 hours/ns, 117.772 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3048 | 8.3048 | 8.3048 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 1.78 Other | | 0.01083 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421316073054, Press = 0.0115346784461222 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17636.494 -17636.494 -17715.774 -17715.774 306.82007 306.82007 31776.712 31776.712 971.87374 971.87374 102000 -17635.772 -17635.772 -17717.695 -17717.695 317.05312 317.05312 31742.354 31742.354 4045.4902 4045.4902 Loop time of 7.70731 on 1 procs for 1000 steps with 2000 atoms Performance: 11.210 ns/day, 2.141 hours/ns, 129.747 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.493 | 7.493 | 7.493 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 0.43 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 2.21 Other | | 0.01086 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4483578114, Press = 0.366064965549991 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17635.772 -17635.772 -17717.695 -17717.695 317.05312 317.05312 31742.354 31742.354 4045.4902 4045.4902 103000 -17634.815 -17634.815 -17714.83 -17714.83 309.66542 309.66542 31793.291 31793.291 -1026.9693 -1026.9693 Loop time of 7.5859 on 1 procs for 1000 steps with 2000 atoms Performance: 11.390 ns/day, 2.107 hours/ns, 131.823 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.429 | 7.429 | 7.429 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.091846 | 0.091846 | 0.091846 | 0.0 | 1.21 Other | | 0.04118 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458157972706, Press = 0.502284090265487 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17634.815 -17634.815 -17714.83 -17714.83 309.66542 309.66542 31793.291 31793.291 -1026.9693 -1026.9693 104000 -17637.613 -17637.613 -17716.711 -17716.711 306.11736 306.11736 31805.326 31805.326 -2598.535 -2598.535 Loop time of 6.99021 on 1 procs for 1000 steps with 2000 atoms Performance: 12.360 ns/day, 1.942 hours/ns, 143.057 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 | 6.7645 | 6.7645 | 6.7645 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17061 | 0.17061 | 0.17061 | 0.0 | 2.44 Other | | 0.01094 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.476653069086, Press = 0.491423984650553 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17637.613 -17637.613 -17716.711 -17716.711 306.11736 306.11736 31805.326 31805.326 -2598.535 -2598.535 105000 -17634.693 -17634.693 -17716.701 -17716.701 317.38115 317.38115 31759.295 31759.295 2048.3626 2048.3626 Loop time of 7.78272 on 1 procs for 1000 steps with 2000 atoms Performance: 11.102 ns/day, 2.162 hours/ns, 128.490 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4762 | 7.4762 | 7.4762 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064569 | 0.064569 | 0.064569 | 0.0 | 0.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23065 | 0.23065 | 0.23065 | 0.0 | 2.96 Other | | 0.01128 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469790933339, Press = 0.694314475870317 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17634.693 -17634.693 -17716.701 -17716.701 317.38115 317.38115 31759.295 31759.295 2048.3626 2048.3626 106000 -17639.834 -17639.834 -17718.903 -17718.903 306.00224 306.00224 31783.568 31783.568 -357.83625 -357.83625 Loop time of 5.4601 on 1 procs for 1000 steps with 2000 atoms Performance: 15.824 ns/day, 1.517 hours/ns, 183.147 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.314 | 5.314 | 5.314 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1114 | 0.1114 | 0.1114 | 0.0 | 2.04 Other | | 0.0108 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452293517771, Press = -0.236363049365324 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17639.834 -17639.834 -17718.903 -17718.903 306.00224 306.00224 31783.568 31783.568 -357.83625 -357.83625 107000 -17633.886 -17633.886 -17715.752 -17715.752 316.83223 316.83223 31744.846 31744.846 3754.1418 3754.1418 Loop time of 8.6859 on 1 procs for 1000 steps with 2000 atoms Performance: 9.947 ns/day, 2.413 hours/ns, 115.129 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4384 | 8.4384 | 8.4384 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044431 | 0.044431 | 0.044431 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17228 | 0.17228 | 0.17228 | 0.0 | 1.98 Other | | 0.03072 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435276534331, Press = 0.351912182584651 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17633.886 -17633.886 -17715.752 -17715.752 316.83223 316.83223 31744.846 31744.846 3754.1418 3754.1418 108000 -17636.62 -17636.62 -17717.978 -17717.978 314.86496 314.86496 31783.791 31783.791 -589.66668 -589.66668 Loop time of 7.30784 on 1 procs for 1000 steps with 2000 atoms Performance: 11.823 ns/day, 2.030 hours/ns, 136.839 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0818 | 7.0818 | 7.0818 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06383 | 0.06383 | 0.06383 | 0.0 | 0.87 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 2.07 Other | | 0.01084 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437270931881, Press = 0.582792064210308 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17636.62 -17636.62 -17717.978 -17717.978 314.86496 314.86496 31783.791 31783.791 -589.66668 -589.66668 109000 -17636.332 -17636.332 -17718.193 -17718.193 316.80731 316.80731 31800.155 31800.155 -1988.6501 -1988.6501 Loop time of 6.7482 on 1 procs for 1000 steps with 2000 atoms Performance: 12.803 ns/day, 1.874 hours/ns, 148.188 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5883 | 6.5883 | 6.5883 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12567 | 0.12567 | 0.12567 | 0.0 | 1.86 Other | | 0.01077 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441695589735, Press = 0.864430188773474 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17636.332 -17636.332 -17718.193 -17718.193 316.80731 316.80731 31800.155 31800.155 -1988.6501 -1988.6501 110000 -17635.267 -17635.267 -17716.137 -17716.137 312.97707 312.97707 31818.915 31818.915 -3605.7017 -3605.7017 Loop time of 8.38133 on 1 procs for 1000 steps with 2000 atoms Performance: 10.309 ns/day, 2.328 hours/ns, 119.313 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1766 | 8.1766 | 8.1766 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063817 | 0.063817 | 0.063817 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13018 | 0.13018 | 0.13018 | 0.0 | 1.55 Other | | 0.01067 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426182617511, Press = 0.232668919190218 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17635.267 -17635.267 -17716.137 -17716.137 312.97707 312.97707 31818.915 31818.915 -3605.7017 -3605.7017 111000 -17636.037 -17636.037 -17718.679 -17718.679 319.83264 319.83264 31783.017 31783.017 -301.05909 -301.05909 Loop time of 8.12068 on 1 procs for 1000 steps with 2000 atoms Performance: 10.640 ns/day, 2.256 hours/ns, 123.142 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7747 | 7.7747 | 7.7747 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043884 | 0.043884 | 0.043884 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29125 | 0.29125 | 0.29125 | 0.0 | 3.59 Other | | 0.01086 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223968 ave 223968 max 223968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223968 Ave neighs/atom = 111.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425728984578, Press = -0.193013315184459 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17636.037 -17636.037 -17718.679 -17718.679 319.83264 319.83264 31783.017 31783.017 -301.05909 -301.05909 112000 -17637.578 -17637.578 -17718.497 -17718.497 313.16567 313.16567 31739.9 31739.9 3953.6262 3953.6262 Loop time of 6.42126 on 1 procs for 1000 steps with 2000 atoms Performance: 13.455 ns/day, 1.784 hours/ns, 155.733 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2954 | 6.2954 | 6.2954 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091718 | 0.091718 | 0.091718 | 0.0 | 1.43 Other | | 0.01066 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401861922521, Press = 0.526330863054243 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17637.578 -17637.578 -17718.497 -17718.497 313.16567 313.16567 31739.9 31739.9 3953.6262 3953.6262 113000 -17635.571 -17635.571 -17716.011 -17716.011 311.3105 311.3105 31775.25 31775.25 605.35073 605.35073 Loop time of 7.39648 on 1 procs for 1000 steps with 2000 atoms Performance: 11.681 ns/day, 2.055 hours/ns, 135.199 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1609 | 7.1609 | 7.1609 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023531 | 0.023531 | 0.023531 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 2.45 Other | | 0.03053 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392812676114, Press = 0.551112815766692 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17635.571 -17635.571 -17716.011 -17716.011 311.3105 311.3105 31775.25 31775.25 605.35073 605.35073 114000 -17634.844 -17634.844 -17716.042 -17716.042 314.24496 314.24496 31782.318 31782.318 160.15247 160.15247 Loop time of 6.93913 on 1 procs for 1000 steps with 2000 atoms Performance: 12.451 ns/day, 1.928 hours/ns, 144.110 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7626 | 6.7626 | 6.7626 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 1.76 Other | | 0.01075 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380736907732, Press = 0.360929995518717 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17634.844 -17634.844 -17716.042 -17716.042 314.24496 314.24496 31782.318 31782.318 160.15247 160.15247 115000 -17640.318 -17640.318 -17719.646 -17719.646 307.00885 307.00885 31790.165 31790.165 -1569.0753 -1569.0753 Loop time of 6.71896 on 1 procs for 1000 steps with 2000 atoms Performance: 12.859 ns/day, 1.866 hours/ns, 148.832 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.573 | 6.573 | 6.573 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023454 | 0.023454 | 0.023454 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11197 | 0.11197 | 0.11197 | 0.0 | 1.67 Other | | 0.01054 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368615124932, Press = 0.21878212438768 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17640.318 -17640.318 -17719.646 -17719.646 307.00885 307.00885 31790.165 31790.165 -1569.0753 -1569.0753 116000 -17634.711 -17634.711 -17717.742 -17717.742 321.3399 321.3399 31773.575 31773.575 -47.443883 -47.443883 Loop time of 7.3289 on 1 procs for 1000 steps with 2000 atoms Performance: 11.789 ns/day, 2.036 hours/ns, 136.446 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 | 7.113 | 7.113 | 7.113 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053586 | 0.053586 | 0.053586 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 2.07 Other | | 0.01064 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.344080028169, Press = 0.256341598801752 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17634.711 -17634.711 -17717.742 -17717.742 321.3399 321.3399 31773.575 31773.575 -47.443883 -47.443883 117000 -17638.969 -17638.969 -17717.867 -17717.867 305.34147 305.34147 31810.912 31810.912 -2919.5483 -2919.5483 Loop time of 5.98816 on 1 procs for 1000 steps with 2000 atoms Performance: 14.428 ns/day, 1.663 hours/ns, 166.996 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8434 | 5.8434 | 5.8434 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023531 | 0.023531 | 0.023531 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11061 | 0.11061 | 0.11061 | 0.0 | 1.85 Other | | 0.01058 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.323766949262, Press = 0.679796432819691 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17638.969 -17638.969 -17717.867 -17717.867 305.34147 305.34147 31810.912 31810.912 -2919.5483 -2919.5483 118000 -17635.169 -17635.169 -17715.759 -17715.759 311.89375 311.89375 31798.34 31798.34 -1646.1261 -1646.1261 Loop time of 7.53973 on 1 procs for 1000 steps with 2000 atoms Performance: 11.459 ns/day, 2.094 hours/ns, 132.631 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2945 | 7.2945 | 7.2945 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17114 | 0.17114 | 0.17114 | 0.0 | 2.27 Other | | 0.03067 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 31781.4229277276 LAMMPS calculation completed