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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000333071 secs Initial system volume: 65552.3216944234 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.467 -13288.467 -13440 -13440 293.15 293.15 65552.322 65552.322 2469.0533 2469.0533 1000 -13129.994 -13129.994 -13291.28 -13291.28 312.01759 312.01759 66417.974 66417.974 980.17784 980.17784 Loop time of 32.1738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.937 hours/ns, 31.081 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.386 | 31.386 | 31.386 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.38 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.53308 | 0.53308 | 0.53308 | 0.0 | 1.66 Other | | 0.132 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13129.994 -13129.994 -13291.28 -13291.28 312.01759 312.01759 66417.974 66417.974 980.17784 980.17784 2000 -13139.074 -13139.074 -13290.111 -13290.111 292.19222 292.19222 66469.187 66469.187 68.177847 68.177847 Loop time of 35.4285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.439 ns/day, 9.841 hours/ns, 28.226 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.406 | 34.406 | 34.406 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21293 | 0.21293 | 0.21293 | 0.0 | 0.60 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.69578 | 0.69578 | 0.69578 | 0.0 | 1.96 Other | | 0.1137 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428430 ave 428430 max 428430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428430 Ave neighs/atom = 107.108 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13139.074 -13139.074 -13290.111 -13290.111 292.19222 292.19222 66469.187 66469.187 68.177847 68.177847 3000 -13137.981 -13137.981 -13289.916 -13289.916 293.92762 293.92762 66488.403 66488.403 -290.31015 -290.31015 Loop time of 34.1571 on 1 procs for 1000 steps with 4000 atoms Performance: 2.529 ns/day, 9.488 hours/ns, 29.276 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.449 | 33.449 | 33.449 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086319 | 0.086319 | 0.086319 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56163 | 0.56163 | 0.56163 | 0.0 | 1.64 Other | | 0.0604 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427236 ave 427236 max 427236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427236 Ave neighs/atom = 106.809 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13137.981 -13137.981 -13289.916 -13289.916 293.92762 293.92762 66488.403 66488.403 -290.31015 -290.31015 4000 -13134.777 -13134.777 -13286.546 -13286.546 293.60652 293.60652 66524.111 66524.111 -431.78878 -431.78878 Loop time of 34.3917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.512 ns/day, 9.553 hours/ns, 29.077 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.382 | 33.382 | 33.382 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1178 | 0.1178 | 0.1178 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.77935 | 0.77935 | 0.77935 | 0.0 | 2.27 Other | | 0.1124 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427162 ave 427162 max 427162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427162 Ave neighs/atom = 106.79 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13134.777 -13134.777 -13286.546 -13286.546 293.60652 293.60652 66524.111 66524.111 -431.78878 -431.78878 5000 -13140.458 -13140.458 -13290.041 -13290.041 289.37742 289.37742 66505.329 66505.329 -417.69545 -417.69545 Loop time of 34.4291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.510 ns/day, 9.564 hours/ns, 29.045 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.274 | 33.274 | 33.274 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21801 | 0.21801 | 0.21801 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.83994 | 0.83994 | 0.83994 | 0.0 | 2.44 Other | | 0.09744 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426698 ave 426698 max 426698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426698 Ave neighs/atom = 106.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.928065626632, Press = -408.420436934498 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13140.458 -13140.458 -13290.041 -13290.041 289.37742 289.37742 66505.329 66505.329 -417.69545 -417.69545 6000 -13134.732 -13134.732 -13287.844 -13287.844 296.20517 296.20517 66592.685 66592.685 -1192.9917 -1192.9917 Loop time of 34.0251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.539 ns/day, 9.451 hours/ns, 29.390 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.256 | 33.256 | 33.256 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09897 | 0.09897 | 0.09897 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.64994 | 0.64994 | 0.64994 | 0.0 | 1.91 Other | | 0.01978 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426638 ave 426638 max 426638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426638 Ave neighs/atom = 106.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.978145542625, Press = -46.7092878073811 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13134.732 -13134.732 -13287.844 -13287.844 296.20517 296.20517 66592.685 66592.685 -1192.9917 -1192.9917 7000 -13139.984 -13139.984 -13289.117 -13289.117 288.50915 288.50915 66571.671 66571.671 -1024.6516 -1024.6516 Loop time of 34.1489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.530 ns/day, 9.486 hours/ns, 29.284 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.186 | 33.186 | 33.186 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.74489 | 0.74489 | 0.74489 | 0.0 | 2.18 Other | | 0.11 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425378 ave 425378 max 425378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425378 Ave neighs/atom = 106.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960230199692, Press = -15.43534423051 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13139.984 -13139.984 -13289.117 -13289.117 288.50915 288.50915 66571.671 66571.671 -1024.6516 -1024.6516 8000 -13137.069 -13137.069 -13287.52 -13287.52 291.05844 291.05844 66555.038 66555.038 -743.08588 -743.08588 Loop time of 34.0042 on 1 procs for 1000 steps with 4000 atoms Performance: 2.541 ns/day, 9.446 hours/ns, 29.408 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.006 | 33.006 | 33.006 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18939 | 0.18939 | 0.18939 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.65907 | 0.65907 | 0.65907 | 0.0 | 1.94 Other | | 0.1499 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425308 ave 425308 max 425308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425308 Ave neighs/atom = 106.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920579761461, Press = -4.40808806787805 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13137.069 -13137.069 -13287.52 -13287.52 291.05844 291.05844 66555.038 66555.038 -743.08588 -743.08588 9000 -13143.094 -13143.094 -13292.812 -13292.812 289.63832 289.63832 66500.063 66500.063 -470.51887 -470.51887 Loop time of 33.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.371 hours/ns, 29.643 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.669 | 32.669 | 32.669 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15927 | 0.15927 | 0.15927 | 0.0 | 0.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.79714 | 0.79714 | 0.79714 | 0.0 | 2.36 Other | | 0.1099 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425834 ave 425834 max 425834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425834 Ave neighs/atom = 106.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.542245647905, Press = -2.25979813108379 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13143.094 -13143.094 -13292.812 -13292.812 289.63832 289.63832 66500.063 66500.063 -470.51887 -470.51887 10000 -13138.636 -13138.636 -13291.193 -13291.193 295.13216 295.13216 66478.821 66478.821 58.518884 58.518884 Loop time of 32.9598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.155 hours/ns, 30.340 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.141 | 32.141 | 32.141 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18887 | 0.18887 | 0.18887 | 0.0 | 0.57 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.61043 | 0.61043 | 0.61043 | 0.0 | 1.85 Other | | 0.01953 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426466 ave 426466 max 426466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426466 Ave neighs/atom = 106.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715086186485, Press = -4.56550610784585 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13138.636 -13138.636 -13291.193 -13291.193 295.13216 295.13216 66478.821 66478.821 58.518884 58.518884 11000 -13139.158 -13139.158 -13289.772 -13289.772 291.37314 291.37314 66467.822 66467.822 79.734941 79.734941 Loop time of 33.3952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.276 hours/ns, 29.944 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.369 | 32.369 | 32.369 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2193 | 0.2193 | 0.2193 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.72732 | 0.72732 | 0.72732 | 0.0 | 2.18 Other | | 0.07967 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427128 ave 427128 max 427128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427128 Ave neighs/atom = 106.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819895026062, Press = -2.9029541357649 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13139.158 -13139.158 -13289.772 -13289.772 291.37314 291.37314 66467.822 66467.822 79.734941 79.734941 12000 -13132.446 -13132.446 -13286.583 -13286.583 298.18781 298.18781 66443.655 66443.655 631.19198 631.19198 Loop time of 33.1647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.212 hours/ns, 30.153 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.397 | 32.397 | 32.397 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099562 | 0.099562 | 0.099562 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.64771 | 0.64771 | 0.64771 0.0 | 2.61 Other | | 0.08019 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425808 ave 425808 max 425808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425808 Ave neighs/atom = 106.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.690445960919, Press = -0.407317090177372 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13092.827 -13092.827 -13265.879 -13265.879 334.78014 334.78014 66589.313 66589.313 403.6001 403.6001 13000 -13095.289 -13095.289 -13266.963 -13266.963 332.11493 332.11493 66784.543 66784.543 -2046.6539 -2046.6539 Loop time of 33.5373 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.316 hours/ns, 29.818 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.56 | 32.56 | 32.56 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15902 | 0.15902 | 0.15902 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.76788 | 0.76788 | 0.76788 | 0.0 | 2.29 Other | | 0.05024 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425906 ave 425906 max 425906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425906 Ave neighs/atom = 106.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.559245361067, Press = 4.57673250697763 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13095.289 -13095.289 -13266.963 -13266.963 332.11493 332.11493 66784.543 66784.543 -2046.6539 -2046.6539 14000 -13096.621 -13096.621 -13270.732 -13270.732 336.82936 336.82936 66527.202 66527.202 897.24608 897.24608 Loop time of 33.5008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.579 ns/day, 9.306 hours/ns, 29.850 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.495 | 32.495 | 32.495 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18914 | 0.18914 | 0.18914 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.79691 | 0.79691 | 0.79691 | 0.0 | 2.38 Other | | 0.01969 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422172 ave 422172 max 422172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422172 Ave neighs/atom = 105.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.48987830239, Press = 4.86463898177693 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13096.621 -13096.621 -13270.732 -13270.732 336.82936 336.82936 66527.202 66527.202 897.24608 897.24608 15000 -13098.49 -13098.49 -13269.822 -13269.822 331.45323 331.45323 66625.713 66625.713 -236.15189 -236.15189 Loop time of 33.6786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.355 hours/ns, 29.692 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.942 | 32.942 | 32.942 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069127 | 0.069127 | 0.069127 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.64791 | 0.64791 | 0.64791 | 0.0 | 1.92 Other | | 0.0197 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427038 ave 427038 max 427038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427038 Ave neighs/atom = 106.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.304361166709, Press = 0.851378885357732 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13098.49 -13098.49 -13269.822 -13269.822 331.45323 331.45323 66625.713 66625.713 -236.15189 -236.15189 16000 -13095.289 -13095.289 -13270.168 -13270.168 338.315 338.315 66610.514 66610.514 -155.50224 -155.50224 Loop time of 33.8469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.402 hours/ns, 29.545 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.992 | 32.992 | 32.992 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21871 | 0.21871 | 0.21871 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5565 | 0.5565 | 0.5565 | 0.0 | 1.64 Other | | 0.07973 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425208 ave 425208 max 425208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425208 Ave neighs/atom = 106.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.374540947916, Press = 3.24050796433181 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13095.289 -13095.289 -13270.168 -13270.168 338.315 338.315 66610.514 66610.514 -155.50224 -155.50224 17000 -13093.407 -13093.407 -13268.251 -13268.251 338.24892 338.24892 66561.138 66561.138 643.03869 643.03869 Loop time of 33.7669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.559 ns/day, 9.380 hours/ns, 29.615 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.801 | 32.801 | 32.801 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66668 | 0.66668 | 0.66668 | 0.0 | 1.97 Other | | 0.14 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425420 ave 425420 max 425420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425420 Ave neighs/atom = 106.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.346536694374, Press = 0.297562400295103 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13093.407 -13093.407 -13268.251 -13268.251 338.24892 338.24892 66561.138 66561.138 643.03869 643.03869 18000 -13098.451 -13098.451 -13267.619 -13267.619 327.26592 327.26592 66731.724 66731.724 -1470.3246 -1470.3246 Loop time of 32.1592 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.933 hours/ns, 31.095 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.289 | 31.289 | 31.289 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.66849 | 0.66849 | 0.66849 | 0.0 | 2.08 Other | | 0.04961 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426558 ave 426558 max 426558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426558 Ave neighs/atom = 106.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.321789407695, Press = 0.962133487419045 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13098.451 -13098.451 -13267.619 -13267.619 327.26592 327.26592 66731.724 66731.724 -1470.3246 -1470.3246 19000 -13093.057 -13093.057 -13267.326 -13267.326 337.13465 337.13465 66530.19 66530.19 1018.9374 1018.9374 Loop time of 32.9445 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.151 hours/ns, 30.354 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.119 | 32.119 | 32.119 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.6565 | 0.6565 | 0.6565 | 0.0 | 1.99 Other | | 0.04965 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423268 ave 423268 max 423268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423268 Ave neighs/atom = 105.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.322116939664, Press = 3.71346392607024 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13093.057 -13093.057 -13267.326 -13267.326 337.13465 337.13465 66530.19 66530.19 1018.9374 1018.9374 20000 -13096.321 -13096.321 -13266.995 -13266.995 330.17921 330.17921 66602.879 66602.879 227.72743 227.72743 Loop time of 32.1586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.933 hours/ns, 31.096 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.232 | 31.232 | 31.232 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099022 | 0.099022 | 0.099022 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.74766 | 0.74766 | 0.74766 | 0.0 | 2.32 Other | | 0.07985 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427162 ave 427162 max 427162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427162 Ave neighs/atom = 106.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.343721523002, Press = -0.300823318644379 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13096.321 -13096.321 -13266.995 -13266.995 330.17921 330.17921 66602.879 66602.879 227.72743 227.72743 21000 -13091.204 -13091.204 -13264.669 -13264.669 335.58084 335.58084 66645.147 66645.147 -280.52073 -280.52073 Loop time of 32.1515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.931 hours/ns, 31.103 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.196 | 31.196 | 31.196 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.74667 | 0.74667 | 0.74667 | 0.0 | 2.32 Other | | 0.06982 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425578 ave 425578 max 425578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425578 Ave neighs/atom = 106.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.415358522272, Press = 2.41459072513028 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13091.204 -13091.204 -13264.669 -13264.669 335.58084 335.58084 66645.147 66645.147 -280.52073 -280.52073 22000 -13094.518 -13094.518 -13268.837 -13268.837 337.23204 337.23204 66614.673 66614.673 75.720368 75.720368 Loop time of 28.7946 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.998 hours/n hours/ns, 34.496 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.083 | 28.083 | 28.083 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21921 | 0.21921 | 0.21921 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.61736 | 0.61736 | 0.61736 | 0.0 | 2.13 Other | | 0.06983 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425360 ave 425360 max 425360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425360 Ave neighs/atom = 106.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374145613515, Press = -1.86921707883073 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13139.378 -13139.378 -13291.49 -13291.49 294.27157 294.27157 66560.134 66560.134 -1030.1953 -1030.1953 23000 -13140.474 -13140.474 -13290.54 -13290.54 290.31387 290.31387 66517.984 66517.984 -640.27425 -640.27425 Loop time of 26.7965 on 1 procs for 1000 steps with 4000 atoms Performance: 3.224 ns/day, 7.443 hours/ns, 37.318 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.078 | 26.078 | 26.078 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078969 | 0.078969 | 0.078969 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56484 | 0.56484 | 0.56484 | 0.0 | 2.11 Other | | 0.07421 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425714 ave 425714 max 425714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425714 Ave neighs/atom = 106.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323115452531, Press = -1.31626656169153 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13140.474 -13140.474 -13290.54 -13290.54 290.31387 290.31387 66517.984 66517.984 -640.27425 -640.27425 24000 -13134.624 -13134.624 -13286.637 -13286.637 294.07973 294.07973 66511.215 66511.215 -160.15195 -160.15195 Loop time of 24.3401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.550 ns/day, 6.761 hours/ns, 41.084 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.645 | 23.645 | 23.645 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095688 | 0.095688 | 0.095688 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4891 | 0.4891 | 0.4891 | 0.0 | 2.01 Other | | 0.11 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426854 ave 426854 max 426854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426854 Ave neighs/atom = 106.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277856198558, Press = -0.595592874768777 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13134.624 -13134.624 -13286.637 -13286.637 294.07973 294.07973 66511.215 66511.215 -160.15195 -160.15195 25000 -13137.911 -13137.911 -13288.632 -13288.632 291.5808 291.5808 66486.751 66486.751 -95.176009 -95.176009 Loop time of 24.2093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.307 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.612 | 23.612 | 23.612 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43762 | 0.43762 | 0.43762 | 0.0 | 1.81 Other | | 0.03986 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426252 ave 426252 max 426252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426252 Ave neighs/atom = 106.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.32374969939, Press = -0.302073631640468 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13137.911 -13137.911 -13288.632 -13288.632 291.5808 291.5808 66486.751 66486.751 -95.176009 -95.176009 26000 -13141.513 -13141.513 -13291.948 -13291.948 291.02673 291.02673 66475.789 66475.789 -85.623504 -85.623504 Loop time of 24.226 on 1 procs for 1000 steps with 4000 atoms Performance: 3.566 ns/day, 6.729 hours/ns, 41.278 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.61 | 23.61 | 23.61 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45665 | 0.45665 | 0.45665 | 0.0 | 1.88 Other | | 0.03976 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426798 ave 426798 max 426798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426798 Ave neighs/atom = 106.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35052556381, Press = -0.90307301263206 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13141.513 -13141.513 -13291.948 -13291.948 291.02673 291.02673 66475.789 66475.7897785 -453.37785 27000 -13094.602 -13094.602 -13267.895 -13267.895 335.24696 335.24696 66567.187 66567.187 579.23075 579.23075 Loop time of 23.1664 on 1 procs for 1000 steps with 4000 atoms Performance: 3.730 ns/day, 6.435 hours/ns, 43.166 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.577 | 22.577 | 22.577 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 0.51 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41015 | 0.41015 | 0.41015 | 0.0 | 1.77 Other | | 0.06054 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424478 ave 424478 max 424478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424478 Ave neighs/atom = 106.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.600919120996, Press = 1.03169466409122 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13094.602 -13094.602 -13267.895 -13267.895 335.24696 335.24696 66567.187 66567.187 579.23075 579.23075 28000 -13099.358 -13099.358 -13267.224 -13267.224 324.74819 324.74819 66636.155 66636.155 -298.63851 -298.63851 Loop time of 22.0348 on 1 procs for 1000 steps with 4000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.383 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.568 | 21.568 | 21.568 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099483 | 0.099483 | 0.099483 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34705 | 0.34705 | 0.34705 | 0.0 | 1.57 Other | | 0.01979 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425924 ave 425924 max 425924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425924 Ave neighs/atom = 106.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.62911754213, Press = 0.494011014956896 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13099.358 -13099.358 -13267.224 -13267.224 324.74819 324.74819 66636.155 66636.155 -298.63851 -298.63851 29000 -13096.36 -13096.36 -13267.176 -13267.176 330.45456 330.45456 66602.357 66602.357 151.09356 151.09356 Loop time of 20.9492 on 1 procs for 1000 steps with 4000 atoms Performance: 4.124 ns/day, 5.819 hours/ns, 47.735 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.404 | 20.404 | 20.404 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32738 | 0.32738 | 0.32738 | 0.0 | 1.56 Other | | 0.09955 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424850 ave 424850 max 424850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424850 Ave neighs/atom = 106.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.623759186979, Press = 1.73739540603734 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13096.36 -13096.36 -13267.176 -13267.176 330.45456 330.45456 66602.357 66602.357 151.09356 151.09356 30000 -13095.41 -13095.41 -13269.374 -13269.374 336.54541 336.54541 66491.204 66491.204 1394.3818 1394.3818 Loop time of 20.02 on 1 procs for 1000 steps with 4000 atoms Performance: 4.316 ns/day, 5.561 hours/ns, 49.950 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 | 19.519 | 19.519 | 19.519 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058592 | 0.058592 | 0.058592 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3856 | 0.3856 | 0.3856 | 0.0 | 1.93 Other | | 0.05667 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425468 ave 425468 max 425468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425468 Ave neighs/atom = 106.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.612853610148, Press = -1.43413825218111 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13095.41 -13095.41 -13269.374 -13269.374 336.54541 336.54541 66491.204 66491.204 1394.3818 1394.3818 31000 -13092.325 -13092.325 -13264.812 -13264.812 333.6888 333.6888 66760.63 66760.63 -1445.9998 -1445.9998 Loop time of 21.0205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.839 hours/ns, 47.573 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.384 | 20.384 | 20.384 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16863 | 0.16863 | 0.16863 | 0.0 | 0.80 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44804 | 0.44804 | 0.44804 | 0.0 | 2.13 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427516 ave 427516 max 427516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427516 Ave neighs/atom = 106.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.619651226148, Press = 1.12842170612544 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13092.325 -13092.325 -13264.812 -13264.812 333.6888 333.6888 66760.63 66760.63 -1445.9998 -1445.9998 32000 -13095.913 -13095.913 -13268.11 -13268.11 333.12524 333.12524 66612.429 66612.429 42.740828 42.740828 Loop time of 24.3429 on 1 procs for 1000 steps with 4000 atoms Performance: 3.549 ns/day, 6.762 hours/ns, 41.080 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.526 | 23.526 | 23.526 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.64818 | 0.64818 | 0.64818 | 0.0 | 2.66 Other | | 0.05989 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422510 ave 422510 max 422510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422510 Ave neighs/atom = 105.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.67530307464, Press = 1.74839719937433 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13095.913 -13095.913 -13268.11 -13268.11 333.12524 333.12524 66612.429 66612.429 42.740828 42.740828 33000 -13094.201 -13094.201 -13267.82 -13267.82 335.87761 335.87761 66577.681 66577.681 535.0391 535.0391 Loop time of 23.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.720 ns/day, 6.452 hours/ns, 43.050 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.574 | 22.574 | 22.574 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45638 | 0.45638 | 0.45638 | 0.0 | 1.96 Other | | 0.07966 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424876 ave 424876 max 424876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424876 Ave neighs/atom = 106.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790258563064, Press = 0.351570553812083 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13094.201 -13094.201 -13267.82 -13267.82 335.87761 335.87761 66577.681 66577.681 535.0391 535.0391 34000 -13094.053 -13094.053 -13266.118 -13266.118 332.87051 332.87051 66641.438 66641.438 -297.85482 -297.85482 Loop time of 23.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 3.711 ns/day, 6.468 hours/ns, 42.950 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.729 | 22.729 | 22.729 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098999 | 0.098999 | 0.098999 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39567 | 0.39567 | 0.39567 | 0.0 | 1.70 Other | | 0.05949 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426156 ave 426156 max 426156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426156 Ave neighs/atom = 106.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822285003322, Press = 0.669643822622521 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13094.053 -13094.053 -13266.118 -13266.118 332.87051 332.87051 66641.438 66641.438 -297.85482 -297.85482 35000 -13094.914 -13094.914 -13268.263 -13268.263 335.35587 335.35587 66597.361 66597.361 235.02654 235.02654 Loop time of 23.307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.906 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.794 | 22.794 | 22.794 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07854 | 0.07854 | 0.07854 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39474 | 0.39474 | 0.39474 | 0.0 | 1.69 Other | | 0.03948 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424364 ave 424364 max 424364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424364 Ave neighs/atom = 106.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919978874333, Press = 1.58400588466483 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13094.914 -13094.914 -13268.263 -13268.263 335.35587 335.35587 66597.361 66597.361 235.02654 235.02654 36000 -13098.609 -13098.609 -13268.19 -13268.19 328.06546 328.06546 66533.557 66533.557 890.4824 890.4824 Loop time of 21.9241 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.612 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.259 | 21.259 | 21.259 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079634 | 0.079634 | 0.079634 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54614 | 0.54614 | 0.54614 | 0.0 | 2.49 Other | | 0.03961 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425766 ave 425766 max 425766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425766 Ave neighs/atom = 106.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922267190289, Press = 0.0150884358702003 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13098.609 -13098.609 -13268.19 -13268.19 328.06546 328.06546 66533.557 66533.557 890.4824 890.4824 37000 -13093.714 -13093.714 -13267.411 -13267.411 336.02975 336.02975 66709.624 66709.624 -1072.5382 -1072.5382 Loop time of 22.3398 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.763 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.784 | 21.784 | 21.784 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39656 | 0.39656 | 0.39656 | 0.0 | 1.78 Other | | 0.03965 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426918 ave 426918 max 426918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426918 Ave neighs/atom = 106.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962937231232, Press = 0.548478161743801 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13093.714 -13093.714 -13267.411 -13267.411 336.02975 336.02975 66709.624 66709.624 -1072.5382 -1072.5382 38000 -13103.673 -13103.673 -13275.866 -13275.866 333.11777 333.11777 66535.715 66535.715 399.30302 399.30302 Loop time of 21.1403 on 1 procs for 1000 steps with 4000 atoms Performance: 4.087 ns/day, 5.872 hours/ns, 47.303 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.657 | 20.657 | 20.657 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078744 | 0.078744 | 0.078744 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36473 | 0.36473 | 0.36473 | 0.0 | 1.73 Other | | 0.03955 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423560 ave 423560 max 423560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423560 Ave neighs/atom = 105.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953450136077, Press = 1.60544458780308 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13103.673 -13103.673 -13275.866 -13275.866 333.11777 333.11777 66535.715 66535.715 399.30302 399.30302 39000 -13093.124 -13093.124 -13267.998 -13267.998 338.30685 338.30685 66590.748 66590.748 374.38472 374.38472 Loop time of 20.5169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.211 ns/day, 5.699 hours/ns, 48.740 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.064 | 20.064 | 20.064 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078544 | 0.078544 | 0.078544 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35507 | 0.35507 | 0.35507 | 0.0 | 1.73 Other | | 0.0194 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426416 ave 426416 max 426416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426416 Ave neighs/atom = 106.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932334692359, Press = -0.774063331775091 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13093.124 -13093.124 -13267.998 -13267.998 338.30685 338.30685 66590.748 66590.748 374.38472 374.38472 40000 -13097.282 -13097.282 -13269.925 -13269.925 333.98933 333.98933 66762.047 66762.047 -1878.7701 -1878.7701 Loop time of 20.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.208 ns/day, 5.704 hours/ns, 48.702 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.038 | 20.038 | 20.038 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078971 | 0.078971 | 0.078971 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39591 | 0.39591 | 0.39591 | 0.0 | 1.93 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425888 ave 425888 max 425888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425888 Ave neighs/atom = 106.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971650670703, Press = 1.03987779798434 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13097.282 -13097.282 -13269.925 -13269.925 333.98933 333.98933 66762.047 66762.047 -1878.7701 -1878.7701 41000 -13095.011 -13095.011 -13266.609 -13266.609 331.96812 331.96812 66554.897 66554.897 804.89022 804.89022 Loop time of 20.5201 on 1 procs for 1000 steps with 4000 atoms Performance: 4.211 ns/day, 5.700 hours/ns, 48.733 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.92 | 19.92 | 19.92 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045188 | 0.045188 | 0.045188 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47493 | 0.47493 | 0.47493 | 0.0 | 2.31 Other | | 0.07967 | | | 0.39 Nlocal: 4000 ave 4000 max 40 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426400 ave 426400 max 426400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426400 Ave neighs/atom = 106.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501521526682, Press = -0.505555629674569 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13119.046 -13119.046 -13276.834 -13276.834 305.25309 305.25309 66562.859 66562.859 -127.99309 -127.99309 42000 -13115.234 -13115.234 -13278.886 -13278.886 316.59504 316.59504 66547.519 66547.519 28.717793 28.717793 Loop time of 19.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.902 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.173 | 19.173 | 19.173 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058702 | 0.058702 | 0.058702 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37448 | 0.37448 | 0.37448 | 0.0 | 1.91 Other | | 0.03951 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426172 ave 426172 max 426172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426172 Ave neighs/atom = 106.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.489861605104, Press = 0.00791960787684362 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13115.234 -13115.234 -13278.886 -13278.886 316.59504 316.59504 66547.519 66547.519 28.717793 28.717793 43000 -13118.902 -13118.902 -13278.367 -13278.367 308.49602 308.49602 66527.291 66527.291 206.02298 206.02298 Loop time of 18.6573 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.183 hours/ns, 53.598 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 | 18.08 | 18.08 | 18.08 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36583 | 0.36583 | 0.36583 | 0.0 | 1.96 Other | | 0.06278 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426194 ave 426194 max 426194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426194 Ave neighs/atom = 106.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.502521999345, Press = -0.264221959234706 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13118.902 -13118.902 -13278.367 -13278.367 308.49602 308.49602 66527.291 66527.291 206.02298 206.02298 44000 -13121.529 -13121.529 -13282.463 -13282.463 311.33783 311.33783 66568.762 66568.762 -584.8436 -584.8436 Loop time of 19.4051 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.390 hours/ns, 51.533 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 | 18.993 | 18.993 | 18.993 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07839 | 0.07839 | 0.07839 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29458 | 0.29458 | 0.29458 | 0.0 | 1.52 Other | | 0.03961 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426840 ave 426840 max 426840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426840 Ave neighs/atom = 106.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.475829417679, Press = -0.908973218556186 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13121.529 -13121.529 -13282.463 -13282.463 311.33783 311.33783 66568.762 66568.762 -584.8436 -584.8436 45000 -13113.405 -13113.405 -13277.265 -13277.265 316.99772 316.99772 66635.415 66635.415 -800.75297 -800.75297 Loop time of 20.16 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.603 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 | 19.715 | 19.715 | 19.715 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058986 | 0.058986 | 0.058986 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32622 | 0.32622 | 0.32622 | 0.0 | 1.62 Other | | 0.05961 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425222 ave 425222 max 425222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425222 Ave neighs/atom = 106.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448002806556, Press = 0.140106226866799 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13113.405 -13113.405 -13277.265 -13277.265 316.99772 316.99772 66635.415 66635.415 -800.75297 -800.75297 46000 -13117.368 -13117.368 -13278.196 -13278.196 311.13338 311.13338 66532.694 66532.694 220.96851 220.96851 Loop time of 17.684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.886 ns/day, 4.912 hours/ns, 56.548 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.3 | 17.3 | 17.3 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05862 | 0.05862 | 0.05862 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30619 | 0.30619 | 0.30619 | 0.0 | 1.73 Other | | 0.01959 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424784 ave 424784 max 424784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424784 Ave neighs/atom = 106.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411464017866, Press = 0.436240777325963 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13117.368 -13117.368 -13278.196 -13278.196 311.13338 311.13338 66532.694 66532.694 220.96851 220.96851 47000 -13117.196 -13117.196 -13277.647 -13277.647 310.40278 310.40278 66454.264 66454.264 1077.3124 1077.3124 Loop time of 18.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.570 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 | 17.881 | 17.881 | 17.881 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078814 | 0.078814 | 0.078814 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34544 | 0.34544 | 0.34544 | 0.0 | 1.89 Other | | 0.01968 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426606 ave 426606 max 426606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426606 Ave neighs/atom = 106.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379296689835, Press = -0.153431848884351 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13117.196 -13117.196 -13277.647 -13277.647 310.40278 310.40278 66454.264 66454.264 1077.3124 1077.3124 48000 -13113.308 -13113.308 -13276.504 -13276.504 315.71308 315.71308 66572.402 66572.402 -82.768178 -82.768178 Loop time of 17.066 on 1 procs for 1000 steps with 4000 atoms Performance: 5.063 ns/day, 4.741 hours/ns, 58.596 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.662 | 16.662 | 16.662 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24525 | 0.24525 | 0.24525 | 0.0 | 1.44 Other | | 0.03964 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427846 ave 427846 max 427846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427846 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360334291555, Press = -1.21679837005347 Setting up Verlet run ... ent step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13178.645 -13178.645 -13308.327 -13308.327 250.88 250.88 66287.928 66287.928 697.96783 697.96783 49000 -13173.539 -13173.539 -13306.519 -13306.519 257.25998 257.25998 66326.031 66326.031 408.6677 408.6677 Loop time of 19.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.907 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 | 18.851 | 18.851 | 18.851 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078568 | 0.078568 | 0.078568 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3161 | 0.3161 | 0.3161 | 0.0 | 1.64 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430616 ave 430616 max 430616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430616 Ave neighs/atom = 107.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.827769628655, Press = 1.05464843956611 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13173.539 -13173.539 -13306.519 -13306.519 257.25998 257.25998 66326.031 66326.031 408.6677 408.6677 50000 -13181.479 -13181.479 -13311.414 -13311.414 251.36681 251.36681 66375.628 66375.628 -459.04862 -459.04862 Loop time of 18.6521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.613 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 | 18.04 | 18.04 | 18.04 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098681 | 0.098681 | 0.098681 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.47352 | 0.47352 | 0.47352 | 0.0 | 2.54 Other | | 0.03951 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429914 ave 429914 max 429914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429914 Ave neighs/atom = 107.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860718009509, Press = 0.904717596607973 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13181.479 -13181.479 -13311.414 -13311.414 251.36681 251.36681 66375.628 66375.628 -459.04862 -459.04862 51000 -13176.9 -13176.9 -13309.348 -13309.348 256.22979 256.22979 66397.536 66397.536 -480.71915 -480.71915 Loop time of 19.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.302 hours/ns, 52.388 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 | 18.524 | 18.524 | 18.524 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.59 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43194 | 0.43194 | 0.43194 | 0.0 | 2.26 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428492 ave 428492 max 428492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428492 Ave neighs/atom = 107.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865979253819, Press = 0.338923946170983 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13176.9 -13176.9 -13309.348 -13309.348 256.22979 256.22979 66397.536 66397.536 -480.71915 -480.71915 52000 -13182.524 -13182.524 -13307.658 -13307.658 242.0801 242.0801 66294.221 66294.221 735.09013 735.09013 Loop time of 16.6453 on 1 procs for 1000 steps with 4000 atoms Performance: 5.191 ns/day, 4.624 hours/ns, 60.077 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 | 16.299 | 16.299 | 16.299 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068751 | 0.068751 | 0.068751 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25827 | 0.25827 | 0.25827 | 0.0 | 1.55 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428508 ave 428508 max 428508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428508 Ave neighs/atom = 107.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.85550087404, Press = 0.415999599232737 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13182.524 -13182.524 -13307.658 -13307.658 242.0801 242.0801 66294.221 66294.221 735.09013 735.09013 53000 -13176.232 -13176.232 -13307.836 -13307.836 254.59636 254.59636 66326.359 66326.359 423.92164 423.92164 Loop time of 17.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.851 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.823 | 16.823 | 16.823 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058482 | 0.058482 | 0.058482 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36478 | 0.36478 | 0.36478 | 0.0 | 2.11 Other | | 0.03965 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430516 ave 430516 max 430516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430516 Ave neighs/atom = 107.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842514841231, Press = 1.41793888406301 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13176.232 -13176.232 -13307.836 -13307.836 254.59636 254.59636 66326.359 66326.359 423.92164 423.92164 54000 -13179.635 -13179.635 -13308.768 -13308.768 249.81756 249.81756 66466.375 66466.375 -1402.4595 -1402.4595 Loop time of 19.353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.672 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 | 18.864 | 18.864 | 18.864 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079745 | 0.079745 | 0.079745 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37571 | 0.37571 | 0.37571 | 0.0 | 1.94 Other | | 0.03337 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430464 ave 430464 max 430464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430464 Ave neighs/atom = 107.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854500291166, Press = 0.786844548843115 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13179.635 -13179.635 -13308.768 -13308.768 249.81756 249.81756 66466.375 66466.375 -1402.4595 -1402.4595 55000 -13176.504 -13176.504 -13308.668 -13308.668 255.67971 255.67971 66342.426 66342.426 160.50001 160.50001 Loop time of 19.0456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.290 hours/ns, 52.505 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 | 18.41 | 18.41 | 18.41 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45748 | 0.45748 | 0.45748 | 0.0 | 2.40 Other | | 0.05956 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426794 ave 426794 max 426794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426794 Ave neighs/atom = 106.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875423548276, Press = 0.3615858314641 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13176.504 -13176.504 -13308.668 -13308.668 255.67971 255.67971 66342.426 66342.426 160.50001 160.50001 56000 -13181.395 -13181.395 -13312.301 -13312.301 253.24694 253.24694 66357.65 66357.65 -160.22178 -160.22178 Loop time of 18.4256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.272 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.892 | 17.892 | 17.892 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098682 | 0.098682 | 0.098682 | 0.0 | 0.54 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37553 | 0.37553 | 0.37553 | 0.0 | 2.04 Other | | 0.05955 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429742 ave 429742 max 429742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429742 Ave neighs/atom = 107.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912665954136, Press = 0.558286090143544 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13181.395 -13181.395 -13312.301 -13312.301 253.24694 253.24694 66357.65 66357.65 -160.22178 -160.22178 57000 -13179.431 -13179.431 -13310.98 -13310.98 254.48949 254.48949 66338.997 66338.997 93.611883 93.611883 Loop time of 18.3882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.383 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.902 | 17.902 | 17.902 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079713 | 0.079713 | 0.079713 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38717 | 0.38717 | 0.38717 | 0.0 | 2.11 Other | | 0.01939 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428694 ave 428694 max 428694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428694 Ave neighs/atom = 107.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895255688333, Press = 0.524889553733786 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13179.431 -13179.431 -13310.98 -13310.98 254.48949 254.48949 66338.997 66338.997 93.611883 93.611883 58000 -13179.987 -13179.987 -13310.561 -13310.561 252.6041 252.6041 66317.534 66317.534 325.26084 325.26084 Loop time of 17.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.893 ns/day, 4.905 hours/ns, 56.627 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.087 | 17.087 | 17.087 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.61 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.40448 | 0.40448 | 0.40448 | 0.0 | 2.29 Other | | 0.05944 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429940 ave 429940 max 429940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429940 Ave neighs/atom = 107.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890891405338, Press = 0.664937825935052 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13179.987 -13179.987 -13310.561 -13310.561 252.6041 252.6041 66317.534 66317.534 325.26084 325.26084 59000 -13177.884 -13177.884 -13310.271 -13310.271 256.11245 256.11245 66375.379 66375.379 -294.57652 -294.57652 Loop time of 19.1237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.291 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 | 18.55 | 18.55 | 18.55 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37563 | 0.37563 | 0.37563 | 0.0 | 1.96 Other | | 0.07967 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429932 ave 429932 max 429932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429932 Ave neighs/atom = 107.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859814307367, Press = 0.803443855688035 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13177.884 -13177.884 -13310.271 -13310.271 256.11245 256.11245 66375.379 66375.379 -294.57652 -294.57652 60000 -13181.299 -13181.299 -13311.001 -13311.001 250.9181 250.9181 66410.918 66410.918 -864.25788 -864.25788 Loop time of 16.2834 on 1 procs for 1000 steps with 4000 atoms Performance: 5.306 ns/day, 4.523 hours/ns, 61.412 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.87 | 15.87 | 15.87 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 0.73 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25482 | 0.25482 | 0.25482 | 0.0 | 1.56 Other | | 0.0396 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428628 ave 428628 max 428628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428628 Ave neighs/atom = 107.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854494940947, Press = 0.382995183108336 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13181.299 -13181.299 -13311.001 -13311.001 250.9181 250.9181 66410.918 66410.918 -864.25788 -864.25788 61000 -13177.199 -13177.199 -13310.136 -13310.136 257.17625 257.17625 66319.281 66319.281 354.5489 354.5489 Loop time of 18.8214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.228 hours/ns, 53.131 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038426 | 0.038426 | 0.038426 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25608 | 0.25608 | 0.25608 | 0.0 | 1.36 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427750 ave 427750 max 427750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427750 Ave neighs/atom = 106.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849197244304, Press = 0.105387609408175 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13177.199 -13177.199 -13310.136 -13310.136 257.17625 257.17625 66319.281 66319.281 354.5489 354.5489 62000 -13179.528 -13179.528 -13310.479 -13310.479 253.33275 253.33275 66240.932 66240.932 1219.2107 1219.2107 Loop time of 17.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.924 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.122 | 17.122 | 17.122 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3078 | 0.3078 | 0.3078 | 0.0 | 1.75 Other | | 0.01948 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430012 ave 430012 max 430012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430012 Ave neighs/atom = 107.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887531294131, Press = 0.871181775542246 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13179.528 -13179.528 -13310.479 -13310.479 253.33275 253.33275 66240.932 66240.932 1219.2107 1219.2107 63000 -13177.476 -13177.476 -13308.282 -13308.282 253.05374 253.05374 66371.246 66371.246 -271.44837 -271.44837 Loop time of 16.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 5.203 ns/day, 4.612 hours/ns, 60.225 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 | 16.202 | 16.202 | 16.202 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037811 | 0.037811 | 0.037811 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30526 | 0.30526 | 0.30526 | 0.0 | 1.84 Other | | 0.05935 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431928 ave 431928 max 431928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431928 Ave neighs/atom = 107.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907626108834, Press = 0.802113481933139 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13177.476 -13177.476 -13308.282 -13308.282 253.05374 253.05374 66371.246 66371.246 -271.44837 -271.44837 64000 -13180.948 -13180.948 -13308.549 -13308.549 246.85329 246.85329 66324.298 66324.298 272.03467 272.03467 Loop time of 16.5434 on 1 procs for 1000 steps with 4000 atoms Performance: 5.223 ns/day, 4.595 hours/ns, 60.447 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 | 16.11 | 16.11 | 16.11 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068031 | 0.068031 | 0.068031 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32589 | 0.32589 | 0.32589 | 0.0 | 1.97 Other | | 0.03944 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428806 ave 428806 max 428806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428806 Ave neighs/atom = 107.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929993438741, Press = 0.35167564823901 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13180.948 -13180.948 -13308.549 -13308.549 246.85329 246.85329 66324.298 66324.298 272.03467 272.03467 65000 -13175.074 -13175.074 -13308.233 -13308.233 257.60608 257.60608 66367.343 66367.343 -82.82327 -82.82327 Loop time of 15.837 on 1 procs for 1000 steps with 4000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.143 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037669 | 0.037669 | 0.037669 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2652 | 0.2652 | 0.2652 | 0.0 | 1.67 Other | | 0.0393 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430272 ave 430272 max 430272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430272 Ave neighs/atom = 107.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934603446614, Press = 0.622586875941245 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13175.074 -13175.074 -13308.233 -13308.233 257.60608 257.60608 66367.343 66367.343 -82.82327 -82.82327 66000 -13180.951 -13180.951 -13308.88 -13308.88 247.48761 247.48761 66348.916 66348.916 67.379536 67.379536 Loop time of 16.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 5.289 ns/day, 4.538 hours/ns, 61.213 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.812 | 15.812 | 15.812 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32722 | 0.32722 | 0.32722 | 0.0 | 2.00 Other | | 0.05877 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428858 ave 428858 max 428858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428858 Ave neighs/atom = 107.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935129023834, Press = 0.389686351953289 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13180.951 -13180.951 -13308.88 -13308.88 247.48761 247.48761 66348.916 66348.916 67.379536 67.379536 67000 -13176.831 -13176.831 -13308.38 -13308.38 254.49023 254.49023 66332.534 66332.534 258.02352 258.02352 Loop time of 15.7475 on 1 procs for 1000 steps with 4000 atoms Performance: 5.487 ns/day, 4.374 hours/ns, 63.502 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.264 | 15.264 | 15.264 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078126 | 0.078126 | 0.078126 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36581 | 0.36581 | 0.36581 | 0.0 | 2.32 Other | | 0.03939 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429254 ave 429254 max 429254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429254 Ave neighs/atom = 107.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945515610549, Press = 0.277291270365969 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13176.831 -13176.831 -13308.38 -13308.38 254.49023 254.49023 66332.534 66332.534 258.02352 258.02352 68000 -13174.384 -13174.384 -13306.956 -13306.956 256.46967 256.46967 66368.822 66368.822 -84.834734 -84.834734 Loop time of 16.0982 on 1 procs for 1000 steps with 4000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.119 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.794 | 15.794 | 15.794 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24657 | 0.24657 | 0.24657 | 0.0 | 1.53 Other | | 0.01944 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429880 ave 429880 max 429880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429880 Ave neighs/atom = 107.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950113021436, Press = 0.800772661219948 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13174.384 -13174.384 -13306.956 -13306.956 256.46967 256.46967 66368.822 66368.822 -84.834734 -84.834734 69000 -13179.188 -13179.188 -13310.149 -13310.149 253.3529 253.3529 66401.552 66401.552 -635.21037 -635.21037 Loop time of 15.2963 on 1 procs for 1000 steps with 4000 atoms Performance: 5.648 ns/day, 4.249 hours/ns, 65.375 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 | 14.791 | 14.791 | 14.791 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078188 | 0.078188 | 0.078188 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3672 | 0.3672 | 0.3672 | 0.0 | 2.40 Other | | 0.05956 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429004 ave 429004 max 429004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429004 Ave neighs/atom = 107.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975596598428, Press = 0.425848267657606 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13179.188 -13179.188 -13310.149 -13310.149 253.3529 253.3529 66401.552 66401.552 -635.21037 -635.21037 70000 -13176.909 -13176.909 -13309.654 -13309.654 256.8041 256.8041 66334.611 66334.611 209.25312 209.25312 Loop time of 13.4707 on 1 procs for 1000 steps with 4000 atoms Performance: 6.414 ns/day, 3.742 hours/ns, 74.235 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078121 | 0.078121 | 0.078121 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30602 | 0.30602 | 0.30602 | 0.0 | 2.27 Other | | 0.03949 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427980 ave 427980 max 427980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427980 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 66350.014145052 LAMMPS calculation completed