LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.021 seconds Initial system volume: 43665.9614516893 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.961 43665.961 3706.6953 3706.6953 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9329 1408.9329 Loop time of 119.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.111 hours/ns, 8.389 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.93 | 118.93 | 118.93 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058138 | 0.058138 | 0.058138 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.19068 | 0.19068 | 0.19068 | 0.0 | 0.16 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9329 1408.9329 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13341 637.13341 Loop time of 118.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.867 hours/ns, 8.452 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118 | 118 | 118 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037873 | 0.037873 | 0.037873 | 0.0 | 0.03 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.23656 | 0.23656 | 0.23656 | 0.0 | 0.20 Other | | 0.04255 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359336.0 ave 359336 max 359336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359336 Ave neighs/atom = 89.834000 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13341 637.13341 3000 -17495.815 -17495.815 -17645.438 -17645.438 289.45591 289.45591 44134.826 44134.826 -19.667079 -19.667079 Loop time of 117.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.626 hours/ns, 8.514 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.22 | 117.22 | 117.22 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057119 | 0.057119 | 0.057119 | 0.0 | 0.05 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.13 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360002.0 ave 360002 max 360002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360002 Ave neighs/atom = 90.000500 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17495.815 -17495.815 -17645.438 -17645.438 289.45591 289.45591 44134.826 44134.826 -19.667079 -19.667079 4000 -17492.876 -17492.876 -17644.629 -17644.629 293.57513 293.57513 44139.817 44139.817 -31.561235 -31.561235 Loop time of 119.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.208 hours/ns, 8.365 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.24 | 119.24 | 119.24 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057809 | 0.057809 | 0.057809 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.21515 | 0.21515 | 0.21515 | 0.0 | 0.18 Other | | 0.03824 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359608.0 ave 359608 max 359608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359608 Ave neighs/atom = 89.902000 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.876 -17492.876 -17644.629 -17644.629 293.57571 338.15071 44188.212 44188.212 514.12723 514.12723 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36332 326.36332 44199.096 44199.096 24.890805 24.890805 Loop time of 116.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.243 hours/ns, 8.615 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.8 | 115.8 | 115.8 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057064 | 0.057064 | 0.057064 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19812 | 0.19812 | 0.19812 | 0.0 | 0.17 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360932.0 ave 360932 max 360932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360932 Ave neighs/atom = 90.233000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.186924086433, Press = -457.136379363742 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36332 326.36332 44199.096 44199.096 24.890805 24.890805 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69747 335.69747 44248.817 44248.817 -1803.0244 -1803.0244 Loop time of 118.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.012 hours/ns, 8.414 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.63 | 118.63 | 118.63 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036163 | 0.036163 | 0.036163 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15942 | 0.15942 | 0.15942 | 0.0 | 0.13 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360782.0 ave 360782 max 360782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360782 Ave neighs/atom = 90.195500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693656272581, Press = -17.236470862525 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69747 335.69747 44248.817 44248.817 -1803.0244 -1803.0244 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.9984 565.9984 Loop time of 118.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.937 hours/ns, 8.434 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.31 | 118.31 | 118.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057558 | 0.057558 | 0.057558 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18211 | 0.18211 | 0.18211 | 0.0 | 0.15 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360462.0 ave 360462 max 360462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360462 Ave neighs/atom = 90.115500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382151009, Press = 29.8156616971949 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.9984 565.9984 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7649 2684.7649 Loop time of 118.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.861 hours/ns, 8.453 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.04 | 118.04 | 118.04 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.20034 | 0.20034 | 0.20034 | 0.0 | 0.17 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360356.0 ave 360356 max 360356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360356 Ave neighs/atom = 90.089000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92683941973, Press = -9.08734070230708 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7649 2684.7649 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11492 332.11492 44195.006 44195.006 -156.43421 -156.43421 Loop time of 115.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.170 hours/ns, 8.635 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.5 | 115.5 | 115.5 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036526 | 0.036526 | 0.036526 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.24015 | 0.24015 | 0.24015 | 0.0 | 0.21 Other | | 0.03807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Hin Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359300.0 ave 359300 max 359300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359300 Ave neighs/atom = 89.825000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783500356356, Press = 1.48695933165541 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17496.707 -17496.707 -17648.479 -17648.479 293.61304 293.61304 44104.952 44104.952 1021.4733 1021.4733 10000 -17491.841 -17491.841 -17644.985 -17644.985 296.26709 296.26709 44126.077 44126.077 516.23583 516.23583 Loop time of 120.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.343 hours/ns, 8.331 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.75 | 119.75 | 119.75 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042427 | 0.042427 | 0.042427 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.2209 | 0.2209 | 0.2209 | 0.0 | 0.18 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359382.0 ave 359382 max 359382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359382 Ave neighs/atom = 89.845500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804582904944, Press = 6.51660709134543 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17491.841 -17491.841 -17644.985 -17644.985 296.26709 296.26709 44126.077 44126.077 516.23583 516.23583 11000 -17501.506 -17501.506 -17646.67 -17646.67 280.83018 280.83018 44125.852 44125.852 110.45589 110.45589 Loop time of 119.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.125 hours/ns, 8.386 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.01 | 119.01 | 119.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037478 | 0.037478 | 0.037478 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.15 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359878.0 ave 359878 max 359878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359878 Ave neighs/atom = 89.969500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733067162055, Press = 6.19054757622058 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17501.506 -17501.506 -17646.67 -17646.67 280.83018 280.83018 44125.852 44125.852 110.45589 110.45589 12000 -17492.415 -17492.415 -17647.913 -17647.913 300.82253 300.82253 44205.434 44205.434 -2993.2914 -2993.2914 Loop time of 119.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.161 hours/ns, 8.377 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.1 | 119.1 | 119.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037155 | 0.037155 | 0.037155 | 0.0 | 0.03 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.19939 | 0.19939 | 0.19939 | 0.0 | 0.17 Other | | 0.04806 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359544.0 ave 359544 max 359544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359544 Ave neighs/atom = 89.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636639520227, Press = 6.39569856813219 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17492.415 -17492.415 -17647.913 -17647.913 300.82253 300.82253 44205.434 44205.434 -2993.2914 -2993.2914 13000 -17498.467 -17498.467 -17648.77 -17648.77 290.77001 290.77001 44190.725 44190.725 -2587.4616 -2587.4616 Loop time of 120.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.592 hours/ns, 8.269 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.64 | 120.64 | 120.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057899 | 0.057899 | 0.057899 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20044 | 0.20044 | 0.20044 | 0.0 | 0.17 Other | | 0.03814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357818.0 ave 357818 max 357818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357818 Ave neighs/atom = 89.454500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693180705249, Press = -0.483223137811685 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17498.467 -17498.467 -17648.77 -17648.77 290.77001 290.77001 44190.725 44190.725 -2587.4616 -2587.4616 14000 -17494.864 -17494.864 -17645.887 -17645.887 292.16341 292.16341 44161.434 44161.434 -1062.0276 -1062.0276 Loop time of 117.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.575 hours/ns, 8.527 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.99 | 116.99 | 116.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037248 | 0.037248 | 0.037248 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.22131 | 0.22131 | 0.22131 | 0.0 | 0.19 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358074.0 ave 358074 max 358074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358074 Ave neighs/atom = 89.518500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822409247125, Press = -2.23270150333059 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17494.864 -17494.864 -17645.887 -17645.887 292.16341 292.16341 44161.434 44161.434 -1062.0276 -1062.0276 15000 -17491.081 -17491.081 -17644.359 -17644.359 296.52727 296.52727 44141.066 44141.066 -26.933977 -26.933977 Loop time of 119.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.092 hours/ns, 8.394 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.81 | 118.81 | 118.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057742 | 0.057742 | 0.057742 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.24143 | 0.24143 | 0.24143 | 0.0 | 0.20 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358812.0 ave 358812 max 358812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358812 Ave neighs/atom = 89.703000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950935472919, Press = -0.814308524015623 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17491.081 -17491.081 -17644.359 -17644.359 296.52727 296.52727 44141.066 44141.066 -26.933977 -26.933977 16000 -17498.062 -17498.062 -17650.199 -17650.199 294.31935 294.31935 44116.893 44116.893 391.09159 391.09159 Loop time of 115.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.173 hours/ns, 8.634 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.57 | 115.57 | 115.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 0.03 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.17 Other | |03804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360468.0 ave 360468 max 360468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360468 Ave neighs/atom = 90.117000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351090293629, Press = -3.54375194884548 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17472.091 -17472.091 -17636.036 -17636.036 317.1631 317.1631 44157.106 44157.106 501.70128 501.70128 17000 -17476.122 -17476.122 -17635.549 -17635.549 308.42205 308.42205 44182.35 44182.35 -709.95142 -709.95142 Loop time of 120.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.370 hours/ns, 8.324 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.89 | 119.89 | 119.89 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056699 | 0.056699 | 0.056699 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.13 Other | | 0.01797 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359884.0 ave 359884 max 359884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359884 Ave neighs/atom = 89.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37154043303, Press = -6.3292729649535 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17476.122 -17476.122 -17635.549 -17635.549 308.42205 308.42205 44182.35 44182.35 -709.95142 -709.95142 18000 -17473.307 -17473.307 -17634.83 -17634.83 312.47639 312.47639 44237.329 44237.329 -2810.049 -2810.049 Loop time of 118.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.975 hours/ns, 8.424 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.49 | 118.49 | 118.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036284 | 0.036284 | 0.036284 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16285 | 0.16285 | 0.16285 | 0.0 | 0.14 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359712.0 ave 359712 max 359712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359712 Ave neighs/atom = 89.928000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.348333116017, Press = -5.91507204712071 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17473.307 -17473.307 -17634.83 -17634.83 312.47639 312.47639 44237.329 44237.329 -2810.049 -2810.049 19000 -17473.657 -17473.657 -17633.41 -17633.41 309.05397 309.05397 44221.306 44221.306 -2117.4018 -2117.4018 Loop time of 116.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.259 hours/ns, 8.611 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.84 | 115.84 | 115.84 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056325 | 0.056325 | 0.056325 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.21999 | 0.21999 | 0.21999 | 0.0 | 0.19 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358850.0 ave 358850 max 358850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358850 Ave neighs/atom = 89.712500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267497206638, Press = -1.10258373437974 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17473.657 -17473.657 -17633.41 -17633.41 309.05397 309.05397 44221.306 44221.306 -2117.4018 -2117.4018 20000 -17471.992 -17471.992 -17634.097 -17634.097 313.60132 313.60132 44209.18 44209.18 -1596.9355 -1596.9355 Loop time of 118.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.982 hours/ns, 8.422 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.42 | 118.42 | 118.42 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05611 | 0.05611 | 0.05611 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.24036 | 0.24036 | 0.24036 | 0.0 | 0.20 Other | | 0.01805 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359486.0 ave 359486 max 359486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359486 Ave neighs/atom = 89.871500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.172752072066, Press = 0.489284122034451 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17471.992 -17471.992 -17634.097 -17634.097 313.60132 313.60132 44209.18 44209.18 -1596.9355 -1596.9355 21000 -17472.826 -17472.826 -17634.318 -17634.318 312.4176 312.4176 4 44151.083 44151.083 -824.11138 -824.11138 Loop time of 119.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.291 hours/ns, 8.344 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.62 | 119.62 | 119.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038165 | 0.038165 | 0.038165 | 0.0 | 0.03 Output | 5.51e-05 | 5.51e-05 | 5.51e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.14 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359682.0 ave 359682 max 359682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359682 Ave neighs/atom = 89.920500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.284731829457, Press = 0.838866455614942 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17494.833 -17494.833 -17647.396 -17647.396 295.14338 295.14338 44151.083 44151.083 -824.11138 -824.11138 22000 -17499.825 -17499.825 -17649.194 -17649.194 288.96419 288.96419 44129.412 44129.412 -192.20839 -192.20839 Loop time of 119.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.067 hours/ns, 8.400 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.81 | 118.81 | 118.81 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 0.03 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.15 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359034.0 ave 359034 max 359034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359034 Ave neighs/atom = 89.758500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.230505831897, Press = -0.336769403471237 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17499.825 -17499.825 -17649.194 -17649.194 288.96419 288.96419 44129.412 44129.412 -192.20839 -192.20839 23000 -17494.556 -17494.556 -17646.171 -17646.171 293.31004 293.31004 44101.316 44101.316 1374.785 1374.785 Loop time of 116.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.394 hours/ns, 8.575 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.35 | 116.35 | 116.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087182 056788 | 0.056788 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.23251 | 0.23251 | 0.23251 | 0.0 | 0.20 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359858.0 ave 359858 max 359858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359858 Ave neighs/atom = 89.964500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.103373029451, Press = 1.0704688401402 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17472.665 -17472.665 -17636.72 -17636.72 317.37472 317.37472 44155.165 44155.165 461.55355 461.55355 24000 -17475.026 -17475.026 -17637.807 -17637.807 314.91171 314.91171 44122.596 44122.596 1559.3286 1559.3286 Loop time of 116.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.488 hours/ns, 8.550 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.7 | 116.7 | 116.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056631 | 0.056631 | 0.056631 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17993 | 0.17993 | 0.17993 | 0.0 | 0.15 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360158.0 ave 360158 max 360158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360158 Ave neighs/atom = 90.039500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152035337834, Press = 0.914318774555312 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17475.026 -17475.026 -17637.807 -17637.807 314.91171 314.91171 44122.596 44122.596 1559.3286 1559.3286 25000 -17471.843 -17471.843 -17638.717 -17638.717 322.82914 322.82914 44095.935 44095.935 2815.5919 2815.5919 Loop time of 107.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.904 hours/ns, 9.289 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.4 | 107.4 | 107.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056313 | 0.056313 | 0.056313 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 0.17 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360902.0 ave 360902 max 360902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360902 Ave neighs/atom = 90.225500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165526188868, Press = -0.613542081793063 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17471.843 -17471.843 -17638.717 -17638.717 322.82914 322.82914 44095.935 44095.935 2815.5919 2815.5919 26000 -17473.52 -17473.52 -17635.992 -17635.992 314.31233 314.31233 44116.44 44116.44 2114.2217 2114.2217 Loop time of 108.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.129 hours/ns, 9.220 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.25 | 108.25 | 108.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036795 | 0.036795 | 0.036795 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.15975 | 0.15975 | 0.15975 | 0.0 | 0.15 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360730.0 ave 360730 max 360730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360730 Ave neighs/atom = 90.182500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141020380024, Press = -1.55116169407472 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17473.52 -17473.52 -17635.992 -17635.992 314.31233 314.31233 44116.44 44116.44 2114.2217 2114.2217 27000 -17474.95 -17474.95 -17636.582 -17636.582 312.68732 312.68732 44151.261 44151.261 575.75296 575.75296 Loop time of 109.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.524 hours/ns, 9.100 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.58 | 109.58 | 109.58 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056319 | 0.056319 | 0.056319 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.23227 | 0.23227 | 0.23227 | 0.0 | 0.21 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360406.0 ave 360406 max 360406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360406 Ave neighs/atom = 90.101500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145794501847, Press = -1.91701197410074 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17474.95 -17474.95 -17636.582 -17636.582 312.68732 312.68732 44151.261 44151.261 575.75296 575.75296 28000 -17470.961 -17470.961 -17636.411 -17636.411 320.07307 320.07307 44181.583 44181.583 -572.46678 -572.46678 Loop time of 108.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.105 hours/ns, 9.227 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.14 | 108.14 | 108.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036308 | 0.036308 | 0.036308 | 0.0 | 0.03 Output | 9.28e-05 | 9.28e-05 | 9.28e-05 | 0.0 | 0.00 Modify | 0.18234 | 0.18234 | 0.18234 | 0.0 | 0.17 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360230.0 ave 360230 max 360230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360230 Ave neighs/atom = 90.057500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.219222709418, Press = -1.90802898418375 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17470.961 -17470.961 -17636.411 -17636.411 320.07307 320.07307 44181.583 44181.583 -572.46678 -572.46678 29000 -17473.686 -17473.686 -17636.516 -17636.516 315.0048 315.0048 44192.535 44192.535 -1182.0915 -1182.0915 Loop time of 107.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.759 hours/ns, 9.334 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.92 | 106.92 | 106.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035993 | 0.035993 | 0.035993 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.15 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359466.0 ave 359466 max 359466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359466 Ave neighs/atom = 89.866500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.224088687331, Press = -1.89722128730783 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17473.686 -17473.686 -17636.516 -17636.516 315.0048 315.0048 44192.535 44192.535 -1182.0915 -1182.0915 30000 -17469.695 -17469.695 -17633.212 -17633.212 316.33456 316.33456 44211.642 44211.642 -1604.0286 -1604.0286 Loop time of 106.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.591 hours/ns, 9.387 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.27 | 106.27 | 106.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036429 | 0.036429 | 0.036429 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20294 | 0.20294 | 0.20294 | 0.0 | 0.19 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359704.0 ave 359704 max 359704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359704 Ave neighs/atom = 89.926000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.311916813681, Press = -1.43067072476882 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17469.695 -17469.695 -17633.212 -17633.212 316.33456 316.33456 44211.642 44211.642 -1604.0286 -1604.0286 31000 -17475.023 -17475.023 -17637.236 -17637.236 313.81203 313.81203 44234.742 44234.742 -2968.0599 -2968.0599 Loop time of 107.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.755 hours/ns, 9.335 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.86 | 106.86 | 106.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036795 | 0.036795 | 0.036795 | 0.0 | 0.03 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.18864 | 0.18864 | 0.18864 | 0.0 | 0.18 Other | | 0.03793 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359736.0 ave 359736 max 359736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359736 Ave neighs/atom = 89.934000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358125527794, Press = -0.579932535009584 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17475.023 -17475.023 -17637.236 -17637.236 313.81203 313.81203 44234.742 44234.742 -2968.0599 -2968.0599 32000 -17475.472 -17475.472 -17633.575 -17633.575 305.85994 305.85994 44254.013 44254.013 -3549.524 -3549.524 Loop time of 108.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.046 hours/ns, 9.245 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.92 | 107.92 | 107.92 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05604 | 0.05604 | 0.05604 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 0.15 Other | | 0.02332 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358598.0 ave 358598 max 358598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358598 Ave neighs/atom = 89.649500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389738409407, Press = 1.19924351980856 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17475.472 -17475.472 -17633.575 -17633.575 305.85994 305.85994 44254.013 44254.013 -3549.524 -3549.524 33000 -17472.305 -17472.305 -17634.89 -17634.89 314.53181 314.53181 44193.12 44193.12 -966.7853 -966.7853 Loop time of 108.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.113 hours/ns, 9.225 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.13 | 108.13 | 108.13 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05658 | 0.05658 | 0.05658 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.20654 | 0.20654 | 0.20654 | 0.0 | 0.19 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358906.0 ave 358906 max 358906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358906 Ave neighs/atom = 89.726500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341267858442, Press = 1.35381873172418 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17472.305 -17472.305 -17634.89 -17634.89 314.53181 314.53181 44193.12 44193.12 -966.7853 -966.7853 34000 -17478.084 -17478.084 -17638.642 -17638.642 310.61019 310.61019 44166.393 44166.393 -330.83212 -330.83212 Loop time of 108.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.025 hours/ns, 9.252 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.87 | 107.87 | 107.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036242 | 0.036242 | 0.036242 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.1599 | 0.1599 | 0.1599 | 0.0 | 0.15 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359660.0 ave 359660 max 359660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359660 Ave neighs/atom = 89.915000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275787775531, Press = 1.22745680697023 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17478.084 -17478.084 -17638.642 -17638.642 310.61019 310.61019 44166.393 44166.393 -330.83212 -330.83212 35000 -17473.482 -17473.482 -17634.533 -17634.533 311.56464 311.56464 44163.424 44163.424 254.90159 254.90159 Loop time of 111.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.869 hours/ns, 8.999 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.83 | 110.83 | 110.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057429 | 0.057429 | 0.057429 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.22033 | 0.22033 | 0.22033 | 0.0 | 0.20 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359344.0 ave 359344 max 359344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359344 Ave neighs/atom = 89.836000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.231658958894, Press = 1.10926075782253 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17473.482 -17473.482 -17634.533 -17634.533 311.56464 311.56464 44163.424 44163.424 254.90159 254.90159 36000 -17470.769 -17470.769 -17634.615 -17634.615 316.97005 316.97005 44146.465 44146.465 950.64408 950.64408 Loop time of 104.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.035 hours/ns, 9.567 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.25 | 104.25 | 104.25 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.21931 | 0.21931 | 0.21931 | 0.0 | 0.21 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359952.0 ave 359952 max 359952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359952 Ave neighs/atom = 89.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184109708799, Press = 1.40026794128915 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17470.769 -17470.769 -17634.615 -17634.615 316.97005 316.97005 44146.465 44146.465 950.64408 950.64408 37000 -17474.675 -17474.675 -17634.425 -17634.425 309.0466 309.0466 44072.244 44072.244 4011.6107 4011.6107 Loop time of 105.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.374 hourours/ns, 9.373 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.47 | 106.47 | 106.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036622 | 0.036622 | 0.036622 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.15 Other | | 0.02018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361902.0 ave 361902 max 361902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361902 Ave neighs/atom = 90.475500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849146720018, Press = -2.94423948772001 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17452.672 -17452.672 -17625.23 -17625.23 333.8244 333.8244 44219.568 44219.568 -934.98644 -934.98644 38000 -17450.006 -17450.006 -17623.623 -17623.623 335.87399 335.87399 44249.197 44249.197 -2020.4968 -2020.4968 Loop time of 108.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.167 hours/ns, 9.208 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.35 | 108.35 | 108.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036589 | 0.036589 | 0.036589 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.19979 | 0.19979 | 0.19979 | 0.0 | 0.18 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360406.0 ave 360406 max 360406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360406 Ave neighs/atom = 90.101500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921588850038, Press = -0.347458453950629 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17450.006 -17450.006 -17623.623 -17623.623 335.87399 335.87399 44249.197 44249.197 -2020.4968 -2020.4968 39000 -17452.156 -17452.156 -17623.476 -17623.476 331.43041 331.43041 44189.734 44189.734 434.73617 434.73617 Loop time of 102.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.426 hours/ns, 9.772 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.1 | 102.1 | 102.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036176 | 0.036176 | 0.036176 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.17929 | 0.17929 | 0.17929 | 0.0 | 0.18 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360266.0 ave 360266 max 360266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360266 Ave neighs/atom = 90.066500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944489023258, Press = 0.210487593738195 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17452.156 -17452.156 -17623.476 -17623.476 331.43041 331.43041 44189.734 44189.734 434.73617 434.73617 40000 -17454.297 -17454.297 -17627.089 -17627.089 334.27644 334.27644 44182.373 44182.373 432.89563 432.89563 Loop time of 99.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.512 hours/ns, 10.097 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.806 | 98.806 | 98.806 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036748 | 0.036748 | 0.036748 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 0.18 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361408.0 ave 361408 max 361408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361408 Ave neighs/atom = 90.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022796873989, Press = -1.19997413670262 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17454.297 -17454.297 -17627.089 -17627.089 334.27644 334.27644 44182.373 44182.373 432.89563 432.89563 41000 -17450.345 -17450.345 -17625.083 -17625.083 338.04271 338.04271 44197.646 44197.646 42.227307 42.227307 Loop time of 99.3812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.606 hours/ns, 10.062 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.143 | 99.143 | 99.143 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056991 | 0.056991 | 0.056991 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.16 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361070.0 ave 361070 max 361070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361070 Ave neighs/atom = 90.267500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046972455208, Press = -1.06591243957256 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17450.345 -17450.345 -17625.083 -17625.083 338.04271 338.04271 44197.646 44197.646 42.227307 42.227307 42000 -17455.099 -17455.099 -17625.925 -17625.925 330.47436 330.47436 44199.222 44199.222 -154.53465 -154.53465 Loop time of 99.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.640 hours/ns, 10.050 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.288 | 99.288 | 99.288 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036727 | 0.036727 | 0.036727 | 0.0 | 0.04 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.16 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360926.0 ave 360926 max 360926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360926 Ave neighs/atom = 90.231500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025641231802, Press = -0.974285334625782 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17455.099 -17455.099 -17625.925 -17625.925 330.47436 330.47436 44199.222 44199.222 -154.53465 -154.53465 43000 -17460.551 -17460.551 -17630.109 -17630.109 328.0196 328.0196 44195.062 44195.062 -529.57126 -529.57126 Loop time of 98.1911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.275 hours/ns, 10.184 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.972 | 97.972 | 97.972 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036577 | 0.036577 | 0.036577 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.17 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360688.0 ave 360688 max 360688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360688 Ave neighs/atom = 90.172000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028910023533, Press = -0.542920195672031 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17460.551 -17460.551 -17630.109 -17630.109 328.0196 328.0196 44195.062 44195.062 -529.57126 -529.57126 44000 -17452.216 -17452.216 -176.485 -17647.485 288.25877 288.25877 44144.92 44144.92 -695.60865 -695.60865 Loop time of 97.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.094 hours/ns, 10.253 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.321 | 97.321 | 97.321 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036441 | 0.036441 | 0.036441 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.16 Other | | 0.01806 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359398.0 ave 359398 max 359398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359398 Ave neighs/atom = 89.849500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.735167774549, Press = -0.0730685821431141 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17498.481 -17498.481 -17647.485 -17647.485 288.25877 288.25877 44144.92 44144.92 -695.60865 -695.60865 45000 -17497.658 -17497.658 -17648.343 -17648.343 291.51069 291.51069 44133.443 44133.443 -236.01148 -236.01148 Loop time of 92.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.706 hours/ns, 10.806 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.329 | 92.329 | 92.329 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036005 | 0.036005 | 0.036005 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.17 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358912.0 ave 358912 max 358912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358912 Ave neighs/atom = 89.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750269119732, Press = -0.354104554109386 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17497.658 -17497.658 -17648.343 -17648.343 291.51069 291.51069 44133.443 44133.443 -236.01148 -236.01148 46000 -17489.293 -17489.293 -17643.915 -17643.915 299.12723 299.12723 44116.12 44116.12 1025.8174 1025.8174 Loop time of 91.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.366 hours/ns, 10.951 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.105 | 91.105 | 91.105 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035991 | 0.035991 | 0.035991 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1586 | 0.1586 | 0.1586 | 0.0 | 0.17 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358676.0 ave 358676 max 358676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358676 Ave neighs/atom = 89.669000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787387743212, Press = -0.442054058736099 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17489.293 -17489.293 -17643.915 -17643.915 299.12723 299.12723 44116.12 44116.12 1025.8174 1025.8174 47000 -17498.105 -17498.105 -17648.449 -17648.449 290.84918 290.84918 44064.674 44064.674 2613.471 2613.471 Loop time of 89.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.987 hours/ns, 11.117 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.742 | 89.742 | 89.742 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.17 Other | | 0.01766 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359782.0 ave 359782 max 359782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359782 Ave neighs/atom = 89.945500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812818646019, Press = 0.600493746670607 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17498.105 -17498.105 -17648.449 -17648.449 290.84918 290.84918 44064.674 44064.674 2613.471 2613.471 48000 -17495.846 -17495.846 -17646.161 -17646.161 290.79438 290.79438 44091.522 44091.522 1701.0295 1701.0295 Loop time of 87.5519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.320 hours/ns, 11.422 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.345 | 87.345 | 87.345 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.18 Other | | 0.01733 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360368.0 ave 360368 max 360368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360368 Ave neighs/atom = 90.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810874603416, Press = 1.35963563229985 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17495.846 -17495.846 -17646.161 -17646.161 290.79438 290.79438 44091.522 44091.522 1701.0295 1701.0295 49000 -17494.955 -17494.955 -17645.591 -17645.591 291.41557 291.41557 44134.866 44134.866 -46.221632 -46.221632 Loop time of 87.9229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.423 hours/ns, 11.374 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.714 | 87.714 | 87.714 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035286 | 0.035286 | 0.035286 | 0.0 | 0.04 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.18 Other | | 0.01741 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360150.0 ave 360150 max 360150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360150 Ave neighs/atom = 90.037500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783366841222, Press = 1.2295949977248 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17494.955 -17494.955 -17645.591 -17645.591 291.41557 291.41557 44134.866 44134.866 -46.221632 -46.221632 50000 -17497.097 -17497.097 -17647.043 -17647.043 290.08156 290.08156 44151.315 44151.315 -743.23006 -743.23006 Loop time of 88.1726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.492 hours/ns, 11.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.965 | 87.965 | 87.965 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 0.18 Other | | 0.01743 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359312.0 ave 359312 max 359312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359312 Ave neighs/atom = 89.828000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811942142376, Press = 0.466235912030239 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17497.097 -17497.097 -17647.043 -17647.043 290.08156 290.08156 44151.315 44151.315 -743.23006 -743.23006 51000 -17490.087 -17490.087 -17645.453 -17645.453 300.56611 300.56611 44150.068 44150.068 -513.67158 -513.67158 Loop time of 87.8558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.404 hours/ns, 11.382 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.645 | 87.645 | 87.645 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035257 | 0.035257 | 0.035257 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.18 Other | | 0.01754 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358414.0 ave 358414 max 358414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358414 Ave neighs/atom = 89.603500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858742228276, Press = -0.0388398980356994 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17490.087 -17490.087 -17645.453 -17645.453 300.56611 300.56611 44150.068 44150.068 -513.67158 -513.67158 52000 -17494.884 -17494.884 -17648.468 -17648.468 297.11727 297.11727 44132.797 44132.797 -104.00134 -104.00134 Loop time of 87.8486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.402 hours/ns, 11.383 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.639 | 87.639 | 87.639 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035617 | 0.035617 | 0.035617 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.18 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358758.0 ave 358758 max 358758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358758 Ave neighs/atom = 89.689500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879515886078, Press = 0.0220203924242091 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17494.884 -17494.884 -17648.468 -17648.468 297.11727 297.11727 44132.797 44132.797 -104.00134 -104.00134 53000 -17492.599 -17492.599 -17645.297 -17645.297 295.40411 295.40411 44132.727 44132.727 172.66352 172.66352 Loop time of 88.0932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.470 hours/ns, 11.352 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.885 | 87.885 | 87.885 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03528 | 0.03528 | 0.03528 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 0.18 Other | | 0.0175 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358832.0 ave 358832 max 358832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358832 Ave neighs/atom = 89.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932870101192, Press = -0.0355110306915754 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17492.599 -17492.599 -17645.297 -17645.297 295.40411 295.40411 44132.727 44132.727 172.66352 172.66352 54000 -17497.181 -17497.181 -17649.73 -17649.73 295.11536 295.11536 44109.457 44109.457 718.10421 718.10421 Loop time of 87.5337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.315 hours/ns, 11.424 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.326 | 87.326 | 87.326 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035658 | 0.035658 | 0.035658 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.18 Other | | 0.01735 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359304.0 ave 359304 max 359304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359304 Ave neighs/atom = 89.826000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936344649306, Press = 0.169181547569488 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17497.181 -17497.181 -17649.73 -17649.73 295.11536 295.11536 44109.457 44109.457 718.10421 718.10421 55000 -17495.944 -17495.944 -17647.722 -17647.722 293.62448 293.62448 44099.222 44099.222 1299.9373 1299.9373 Loop time of 86.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.091 hours/ns, 11.530 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.523 | 86.523 | 86.523 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.18 Other | | 0.01709 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359154.0 ave 359154 max 359154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359154 Ave neighs/atom = 89.788500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96827195918, Press = 0.309867118977641 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17495.944 -17495.944 -17647.722 -17647.722 293.62448 293.62448 44099.222 44099.222 1299.9373 1299.9373 56000 -17490.286 -17490.286 -17645.7 -17645.7 300.6589 300.6589 44118.547 44118.547 827.97478 827.97478 Loop time of 87.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.268 hours/ns, 11.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.159 | 87.159 | 87.159 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034949 | 0.034949 | 0.034949 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.18 Other | | 0.01738 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359710.0 ave 359710 max 359710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359710 Ave neighs/atom = 89.927500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995555802836, Press = 0.866182461514131 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17490.286 -17490.286 -17645.7 -17645.7 300.6589 300.6589 44118.547 44118.547 827.97478 827.97478 57000 -17497.079 -17497.079 -17646.402 -17646.402 288.87394 288.87394 44139.717 44139.717 -331.82175 -331.82175 Loop time of 87.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.254 hours/ns, 11.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.107 | 87.107 | 87.107 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035031 | 0.035031 | 0.035031 | 0.0 | 0.04 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.18 Other | | 0.01743 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359336.0 ave 359336 max 359336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359336 Ave neighs/atom = 89.834000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029316746705, Press = 1.18264553313717 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17497.079 -17497.079 -17646.402 -17646.402 288.87394 288.87394 44139.717 44139.717 -331.82175 -331.82175 58000 -17497.189 -17497.189 -17648.065 -17648.065 291.88068 291.88068 44190.785 44190.785 -2642.6629 -2642.6629 Loop time of 87.5901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.331 hours/ns, 11.417 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.384 | 87.384 | 87.384 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035032 | 0.035032 | 0.035032 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.18 Other | | 0.0174 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359568.0 ave 359568 max 359568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359568 Ave neighs/atom = 89.892000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040539285852, Press = 0.652515940421161 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17497.189 -17497.189 -17648.065 -17648.065 291.88068 291.88068 44190.785 44190.785 -2642.6629 -2642.6629 59000 -17494.061 -17494.061 -17644.921 -17644.921 291.85028 291.85028 44190.088 44190.088 -2167.2922 -2167.2922 Loop time of 87.8092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.391 hours/ns, 11.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.601 | 87.601 | 87.601 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035183 | 0.035183 | 0.035183 | 0.0 | 0.04 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.18 Other | | 0.01754 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358492.0 ave 358492 max 358492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358492 Ave neighs/atom = 89.623000 Neighbor list builds = 0 Dangerous builds = 0 44132.9918341515 LAMMPS calculation completed