LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.87815 2.87815 2.87815 Created orthogonal box = (0 0 0) to (28.7815 28.7815 28.7815) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000427961 secs Initial system volume: 23841.9783966701 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8029.2621 -8029.2621 -8094.6738 -8094.6738 253.15 253.15 23841.978 23841.978 2930.4629 2930.4629 1000 -7956.4684 -7956.4684 -8022.4404 -8022.4404 255.31841 255.31841 24378.965 24378.965 1754.1782 1754.1782 Loop time of 13.2119 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.689 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 | 12.975 | 12.975 | 12.975 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069059 | 0.069059 | 0.069059 | 0.0 | 0.52 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.15472 | 0.15472 | 0.15472 | 0.0 | 1.17 Other | | 0.01304 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7956.4684 -7956.4684 -8022.4404 -8022.4404 255.31841 255.31841 24378.965 24378.965 1754.1782 1754.1782 2000 -7958.8384 -7958.8384 -8025.9005 -8025.9005 259.53725 259.53725 24402.217 24402.217 -2931.5321 -2931.5321 Loop time of 12.8419 on 1 procs for 1000 steps with 2000 atoms Performance: 6.728 ns/day, 3.567 hours/ns, 77.870 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049504 | 0.049504 | 0.049504 | 0.0 | 0.39 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.13953 | 0.13953 | 0.13953 | 0.0 | 1.09 Other | | 0.01438 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336190 ave 336190 max 336190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336190 Ave neighs/atom = 168.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7958.8384 -7958.8384 -8025.9005 -8025.9005 259.53725 259.53725 24402.217 24402.217 -2931.5321 -2931.5321 3000 -7959.7225 -7959.7225 -8025.3923 -8025.3923 254.14913 254.14913 24384.988 24384.988 809.88518 809.88518 Loop time of 12.6377 on 1 procs for 1000 steps with 2000 atoms Performance: 6.837 ns/day, 3.510 hours/ns, 79.128 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.398 | 12.398 | 12.398 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048782 | 0.048782 | 0.048782 | 0.0 | 0.39 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17836 | 0.17836 | 0.17836 | 0.0 | 1.41 Other | | 0.01244 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336110 ave 336110 max 336110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336110 Ave neighs/atom = 168.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7959.7225 -7959.7225 -8025.3923 -8025.3923 254.14913 254.14913 24384.988 24384.988 809.88518 809.88518 4000 -7957.148 -7957.148 -8021.5921 -8021.5921 249.40532 249.40532 24416.224 24416.224 -564.7566 -564.7566 Loop time of 15.1803 on 1 procs for 1000 steps with 2000 atoms Performance: 5.692 ns/day, 4.217 hours/ns, 65.875 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 | 14.983 | 14.983 | 14.983 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041423 | 0.041423 | 0.041423 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14377 | 0.14377 | 0.14377 | 0.0 | 0.95 Other | | 0.01158 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336236 ave 336236 max 336236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336236 Ave neighs/atom = 168.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7957.148 -7957.148 -8021.5921 -8021.5921 249.40532 249.40532 24416.224 24416.224 -564.7566 -564.7566 5000 -7960.1785 -7960.1785 -8026.2337 -8026.2337 255.6406 255.6406 24374.357 24374.357 1454.9382 1454.9382 Loop time of 12.5307 on 1 procs for 1000 steps with 2000 atoms Performance: 6.895 ns/day, 3.481 hours/ns, 79.804 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.325 | 12.325 | 12.325 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059879 | 0.059879 | 0.059879 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.97 Other | | 0.02401 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336190 ave 336190 max 336190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336190 Ave neighs/atom = 168.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.848859701326, Press = -566.43188766219 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7960.1785 -7960.1785 -8026.2337 -8026.2337 255.6406 255.6406 24374.357 24374.357 1454.9382 1454.9382 6000 -7956.8802 -7956.8802 -8023.5737 -8023.5737 258.11063 258.11063 24421.049 24421.049 -1805.0857 -1805.0857 Loop time of 12.3006 on 1 procs for 1000 steps with 2000 atoms Performance: 7.024 ns/day, 3.417 hours/ns, 81.297 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.084 | 12.084 | 12.084 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07933 | 0.07933 | 0.07933 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.92 Other | | 0.02417 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336190 ave 336190 max 336190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336190 Ave neighs/atom = 168.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.673848032811, Press = -63.7819102417057 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7956.8802 -7956.8802 -8023.5737 -8023.5737 258.11063 258.11063 24421.049 24421.049 -1805.0857 -1805.0857 7000 -7960.3649 -7960.3649 -8024.3876 -8024.3876 247.77445 247.77445 24365.864 24365.864 2497.8377 2497.8377 Loop time of 13.863 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.134 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.623 | 13.623 | 13.623 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080083 | 0.080083 | 0.080083 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1237 | 0.1237 | 0.1237 | 0.0 | 0.89 Other | | 0.03619 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336234 ave 336234 max 336234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336234 Ave neighs/atom = 168.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.965641547399, Press = -18.7750554274137 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7960.3649 -7960.3649 -8024.3876 -8024.3876 247.77445 247.77445 24365.864 24365.864 2497.8377 2497.8377 8000 -7959.2512 -7959.2512 -8024.5801 -8024.5801 252.82985 252.82985 24394.569 24394.569 432.91966 432.91966 Loop time of 12.0518 on 1 procs for 1000 steps with 2000 atoms Performance: 7.169 ns/day, 3.348 hours/ns, 82.975 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.841 | 11.841 | 11.841 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 0.94 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085943 | 0.085943 | 0.085943 | 0.0 | 0.71 Other | | 0.01094 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336208 ave 336208 max 336208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336208 Ave neighs/atom = 168.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.242460079255, Press = -35.8657916426479 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7959.2512 -7959.2512 -8024.5801 -8024.5801 252.82985 252.82985 24394.569 24394.569 432.91966 432.91966 9000 -7957.1374 -7957.1374 -8023.4604 -8023.4604 256.67691 256.67691 24423.1 24423.1 -557.20111 -557.20111 Loop time of 12.4189 on 1 procs for 1000 steps with 2000 atoms Performance: 6.957 ns/day, 3.450 hours/ns, 80.522 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.177 | 12.177 | 12.177 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 1.37 Other | | 0.01098 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336194 ave 336194 max 336194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336194 Ave neighs/atom = 168.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887829469403, Press = -14.159528034293 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7957.1374 -7957.1374 -8023.4604 -8023.4604 256.67691 256.67691 24423.1 24423.1 -557.20111 -557.20111 10000 -7959.0742 -7959.0742 -8024.8052 -8024.8052 254.3855 254.3855 24428.906 24428.906 -1980.58 -1980.58 Loop time of 12.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 7.055 ns/day, 3.402 hours/ns, 81.654 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.957 | 11.957 | 11.957 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077617 | 0.077617 | 0.077617 | 0.0 | 0.63 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15965 | 0.15965 | 0.15965 | 0.0 | 1.30 Other | | 0.05277 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336242 ave 336242 max 336242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336242 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781106100074, Press = -22.2083049934791 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7959.0742 -7959.0742 -8024.8052 -8024.8052 254.3855 254.3855 24428.906 24428.906 -1980.58 -1980.58 11000 -7958.2648 -7958.2648 -8022.5708 -8022.5708 248.87091 248.87091 24389.773 24389.773 1476.8614 1476.8614 Loop time of 13.1362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.577 ns/day, 3.649 hours/ns, 76.125 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.894 | 12.894 | 12.894 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061859 | 0.061859 | 0.061859 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 1.18 Other | | 0.02498 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336178 ave 336178 max 336178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336178 Ave neighs/atom = 168.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.978056307105, Press = 1.77768343617823 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7958.2648 -7958.2648 -8022.5708 -8022.5708 248.87091 248.87091 24389.773 24389.773 1476.8614 1476.8614 12000 -7959.4391 -7959.4391 -8024.1984 -8024.1984 250.62527 250.62527 24385.633 24385.633 1391.7391 1391.7391 Loop time of 13.5087 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.752 hours/ns, 74.026 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.267 | 13.267 | 13.267 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033933 | 0.033933 | 0.033933 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17847 | 0.17847 | 0.17847 | 0.0 | 1.32 Other | | 0.02906 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336232 ave 336232 max 336232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336232 Ave neighs/atom = 168.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787619397316, Press = -5.69347150640042 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7959.4391 -7959.4391 -8024.1984 -8024.1984 250.62527 250.62527 24385.633 24385.633 1391.7391 1391.7391 13000 -7956.5461 -7956.5461 -8023.2242 -8023.2242 258.0513 258.0513 24370.206 24370.206 2592.3397 2592.3397 Loop time of 13.4466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.425 ns/day, 3.735 hours/ns, 74.368 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 | 13.118 | 13.118 | 13.118 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085319 | 0.085319 | 0.085319 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23265 | 0.23265 | 0.23265 | 0.0 | 1.73 Other | | 0.01079 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336220 ave 336220 max 336220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336220 Ave neighs/atom = 168.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892044256034, Press = -6.05047662134584 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7956.5461 -7956.5461 -8023.2242 -8023.2242 258.0513 258.0513 24370.206 24370.206 2592.3397 2592.3397 14000 -7958.9696 -7958.9696 -8023.8864 -8023.8864 251.23464 251.23464 24383.646 24383.646 1696.0295 1696.0295 Loop time of 11.8025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.320 ns/day, 3.278 hours/ns, 84.728 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.62 | 11.62 | 11.62 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046873 | 0.046873 | 0.046873 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11136 | 0.11136 | 0.11136 | 0.0 | 0.94 Other | | 0.02399 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336216 ave 336216 max 336216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336216 Ave neighs/atom = 168.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832377481374, Press = 1.18814705194673 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7958.9696 -7958.9696 -8023.8864 -8023.8864 251.23464 251.23464 24383.646 24383.646 1696.0295 1696.0295 15000 -7957.8867 -7957.8867 -8023.3718 -8023.3718 253.43431 253.43431 24364.639 24364.639 2569.5482 2569.5482 Loop time of 14.5226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.858 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.201 | 14.201 | 14.201 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071587 | 0.071587 | 0.071587 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20876 | 0.20876 | 0.20876 | 0.0 | 1.44 Other | | 0.04087 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336198 ave 336198 max 336198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336198 Ave neighs/atom = 168.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964764375807, Press = -5.5947744416382 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7957.8867 -7957.8867 -8023.3718 -8023.3718 253.43431 253.43431 24364.639 24364.639 2569.5482 2569.5482 16000 -7961.5605 -7961.5605 -8024.4467 -8024.4467 243.3764 243.3764 24409.643 24409.643 -1755.2996 -1755.2996 Loop time of 14.018 on 1 procs for 1000 steps with 2000 atoms Performance: 6.163 ns/day, 3.894 hours/ns, 71.337 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.736 | 13.736 | 13.736 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074723 | 0.074723 | 0.074723 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17848 | 0.17848 | 0.17848 | 0.0 | 1.27 Other | | 0.02924 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336228 ave 336228 max 336228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336228 Ave neighs/atom = 168.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821738696275, Press = -3.07126109176495 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7961.5605 -7961.5605 -8024.4467 -8024.4467 243.3764 243.3764 24409.643 24409.643 -1755.2996 -1755.2996 17000 -7956.9878 -7956.9878 -8021.9055 -8021.9055 251.23836 251.23836 24382.19 24382.19 1947.1146 1947.1146 Loop time of 10.2749 on 1 procs for 1000 steps with 2000 atoms Performance: 8.409 ns/day, 2.854 hours/ns, 97.325 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.095 | 10.095 | 10.095 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060138 | 0.060138 | 0.060138 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10822 | 0.10822 | 0.10822 | 0.0 | 1.05 Other | | 0.01101 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336202 ave 336202 max 336202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336202 Ave neighs/atom = 168.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.799979699182, Press = -5.41792456448186 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7956.9878 -7956.9878 -8021.9055 -8021.9055 251.23836 251.23836 24382.19 24382.19 1947.1146 1947.1146 18000 -7956.1616 -7956.1616 -8023.7404 -8023.7404 261.53689 261.53689 24440.26 24440.26 -2563.5451 -2563.5451 Loop time of 13.0639 on 1 procs for 1000 steps with 2000 atoms Performance: 6.614 ns/day, 3.629 hours/ns, 76.547 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033844 | 0.033844 | 0.033844 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13524 | 0.13524 | 0.13524 | 0.0 | 1.04 Other | | 0.01099 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336212 ave 336212 max 336212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336212 Ave neighs/atom = 168.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902500146208, Press = -7.24897045665504 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7956.1616 -7956.1616 -8023.7404 -8023.7404 261.53689 261.53689 24440.26 24440.26 -2563.5451 -2563.5451 19000 -7958.4114 -7958.4114 -8024.009 -8024.009 253.8697 253.8697 24395.827 24395.827 -435.9342 -435.9342 Loop time of 12.4979 on 1 procs for 1000 steps with 2000 atoms Performance: 6.913 ns/day, 3.472 hours/ns, 80.013 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.269 | 12.269 | 12.269 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073232 | 0.073232 | 0.073232 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14459 | 0.14459 | 0.14459 | 0.0 | 1.16 Other | | 0.01115 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336158 ave 336158 max 336158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336158 Ave neighs/atom = 168.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996380416458, Press = -2.17121176226986 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7958.4114 -7958.4114 -8024.009 -8024.009 253.8697 253.8697 24395.827 24395.827 -435.9342 -435.9342 20000 -7960.119 -7960.119 -8024.6708 -8024.6708 249.822 249.822 24395.578 24395.578 212.44776 212.44776 Loop time of 12.739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.782 ns/day, 3.539 hours/ns, 78.499 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.557 | 12.557 | 12.557 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033974 | 0.033974 | 0.033974 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.97 Other | | 0.0239 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336166 ave 336166 max 336166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336166 Ave neighs/atom = 168.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15005202959, Press = -6.19114075261894 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7960.119 -7960.119 -8024.6708 -8024.6708 249.822 249.822 24395.578 24395.578 212.44776 212.44776 21000 -7957.8666 -7957.8666 -8024.3726 -8024.3726 257.38523 257.38523 24349.48 24349.48 3654.9768 3654.9768 Loop time of 12.4916 on 1 procs for 1000 steps with 2000 atoms Performance: 6.917 ns/day, 3.470 hours/ns, 80.054 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.294 | 12.294 | 12.294 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073156 | 0.073156 | 0.073156 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.91 Other | | 0.01097 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336188 ave 336188 max 336188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336188 Ave neighs/atom = 168.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.134662389966, Press = -4.94105427165326 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7957.8666 -7957.8666 -8024.3726 -8024.3726 257.38523 257.38523 24349.48 24349.48 3654.9768 3654.9768 22000 -7960.2632 -7960.2632 -8024.5169 -8024.5169 248.6682 248.6682 24393.79 24393.79 -75.240525 -75.240525 Loop time of 12.378 on 1 procs for 1000 steps with 2000 atoms Performance: 6.980 ns/day, 3.438 hours/ns, 80.788 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.078 | 12.078 | 12.078 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072604 | 0.072604 | 0.072604 | 0.0 | 0.59 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1773 | 0.1773 | 0.1773 | 0.0 | 1.43 Other | | 0.05019 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336246 ave 336246 max 336246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336246 Ave neighs/atom = 168.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042480319476, Press = 1.28660433277032 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7960.2632 -7960.2632 -8024.5169 -8024.5169 248.6682 248.6682 24393.79 24393.79 -75.240525 -75.240525 23000 -7958.4146 -7958.4146 -8023.6045 -8023.6045 252.29165 252.29165 24457.156 24457.156 -4647.8464 -4647.8464 Loop time of 11.6512 on 1 procs for 1000 steps with 2000 atoms Performance: 7.416 ns/day, 3.236 hours/ns, 85.828 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.448 | 11.448 | 11.448 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040618 | 0.040618 | 0.040618 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 1.19 Other | | 0.02406 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336194 ave 336194 max 336194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336194 Ave neighs/atom = 168.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939767065701, Press = -2.29431474365122 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7958.4146 -7958.4146 -8023.6045 -8023.6045 252.29165 252.29165 24457.156 24457.156 -4647.8464 -4647.8464 24000 -7960.751 -7960.751 -8024.1237 -8024.1237 245.25902 245.25902 24413.101 24413.101 -1248.3871 -1248.3871 Loop time of 12.2183 on 1 procs for 1000 steps with 2000 atoms Performance: 7.071 ns/day, 3.394 hours/ns, 81.845 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.973 | 11.973 | 11.973 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072915 | 0.072915 | 0.072915 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 1.22 Other | | 0.02393 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336172 ave 336172 max 336172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336172 Ave neighs/atom = 168.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908056948367, Press = -4.39798368336371 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7960.751 -7960.751 -8024.1237 -8024.1237 245.25902 245.25902 24413.101 24413.101 -1248.3871 -1248.3871 25000 -7958.3383 -7958.3383 -8022.9196 -8022.9196 249.93628 249.93628 24412.23 24412.23 -160.32072 -160.32072 Loop time of 11.979 on 1 procs for 1000 steps with 2000 atoms Performance: 7.213 ns/day, 3.328 hours/ns, 83.479 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.746 | 11.746 | 11.746 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065217 | 0.065217 | 0.065217 | 0.0 | 0.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15648 | 0.15648 | 0.15648 | 0.0 | 1.31 Other | | 0.01094 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336188 ave 336188 max 336188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336188 Ave neighs/atom = 168.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914901572692, Press = -3.93370811292068 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7958.3383 -7958.3383 -8022.9196 -8022.9196 249.93628 249.93628 24412.23 24412.23 -160.32072 -160.32072 26000 -7957.0272 -7957.0272 -8023.8079 -8023.8079 258.44798 258.44798 24410.577 24410.577 -734.8957 -734.8957 Loop time of 10.4485 on 1 procs for 1000 steps with 2000 atoms Performance: 8.269 ns/day, 2.902 hours/ns, 95.708 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.252 | 10.252 | 10.252 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047168 | 0.047168 | 0.047168 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.13846 | 0.13846 | 0.13846 | 0.0 | 1.33 Other | | 0.01093 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336200 ave 336200 max 336200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336200 Ave neighs/atom = 168.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936502670722, Press = -4.98448126898541 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7957.0272 -7957.0272 -8023.8079 -8023.8079 258.44798 258.44798 24410.577 24410.577 -734.8957 -734.8957 27000 -7960.3935 -7960.3935 -8024.0264 -8024.0264 246.26589 246.26589 24371.262 24371.262 2502.3519 2502.3519 Loop time of 13.4159 on 1 procs for 1000 steps with 2000 atoms Performance: 6.440 ns/day, 3.727 hours/ns, 74.538 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060538 | 0.060538 | 0.060538 | 0.0 | 0.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.20422 | 0.20422 | 0.20422 | 0.0 | 1.52 Other | | 0.01083 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336168 ave 336168 max 336168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336168 Ave neighs/atom = 168.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887099075857, Press = 0.292542681413611 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7960.3935 -7960.3935 -8024.0264 -8024.0264 246.26589 246.26589 24371.262 24371.262 2502.3519 2502.3519 28000 -7958.3132 -7958.3132 -8025.4254 -8025.4254 259.73092 259.73092 24381.419 24381.419 916.80851 916.80851 Loop time of 12.7933 on 1 procs for 1000 steps with 2000 atoms Performance: 6.754 ns/day, 3.554 hours/ns, 78.166 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.568 | 12.568 | 12.568 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073048 | 0.073048 | 0.073048 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14156 | 0.14156 | 0.14156 | 0.0 | 1.11 Other | | 0.01089 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336214 ave 336214 max 336214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336214 Ave neighs/atom = 168.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858761237118, Press = -1.47265516219702 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7958.3132 -7958.3132 -8025.4254 -8025.4254 259.73092 259.73092 24381.419 24381.419 916.80851 916.80851 29000 -7960.97 -7960.97 -8025.1976 -8025.1976 248.56778 248.56778 24389.773 24389.773 -264.75331 -264.75331 Loop time of 12.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 7.136 ns/day, 3.363 hours/ns, 82.595 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.915 | 11.915 | 11.915 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034577 | 0.034577 | 0.034577 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1465 | 0.1465 | 0.1465 | 0.0 | 1.21 Other | | 0.01117 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336186 ave 336186 max 336186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336186 Ave neighs/atom = 168.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.775202137365, Press = -2.23879953606065 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7960.97 -7960.97 -8025.1976 -8025.1976 248.56778 248.56778 24389.773 24389.773 -264.75331 -264.75331 30000 -7959.3047 -7959.3047 -8025.2059 -8025.2059 255.04441 255.04441 24371.701 24371.701 1648.1517 1648.1517 Loop time of 10.9555 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.279 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.77 | 10.77 | 10.77 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035631 | 0.035631 | 0.035631 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11255 | 0.11255 | 0.11255 | 0.0 | 1.03 Other | | 0.03696 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336178 ave 336178 max 336178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336178 Ave neighs/atom = 168.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814272606017, Press = -2.38165893773949 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7959.3047 -7959.3047 -8025.2059 -8025.2059 255.04441 255.04441 24371.701 24371.701 1648.1517 1648.1517 31000 -7956.5018 -7956.5018 -8021.9332 -8021.9332 253.22634 253.22634 24412.375 24412.375 317.62986 317.62986 Loop time of 11.7275 on 1 procs for 1000 steps with 2000 atoms Performance: 7.367 ns/day, 3.258 hours/ns, 85.270 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.522 | 11.522 | 11.522 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057063 | 0.057063 | 0.057063 | 0.0 | 0.49 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 1.06 Other | | 0.02425 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336174 ave 336174 max 336174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336174 Ave neighs/atom = 168.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867583489658, Press = -2.84492468153515 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7956.5018 -7956.5018 -8021.9332 -8021.9332 253.22634 253.22634 24412.375 24412.375 317.62986 317.62986 32000 -7958.6106 -7958.6106 -8023.9678 -8023.9678 252.93934 252.93934 24395.262 24395.262 -55.7157 -55.7157 Loop time of 10.3016 on 1 procs for 1000 steps with 2000 atoms Performance: 8.387 ns/day, 2.862 hours/ns, 97.073 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.11 | 10.11 | 10.11 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034127 | 0.034127 | 0.034127 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14621 | 0.14621 | 0.14621 | 0.0 | 1.42 Other | | 0.01094 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336190 ave 336190 max 336190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336190 Ave neighs/atom = 168.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974675024495, Press = -1.36934056332518 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7958.6106 -7958.6106 -8023.9678 -8023.9678 252.93934 252.93934 24395.262 24395.262 -55.7157 -55.7157 33000 -7957.2356 -7957.2356 -8024.7772 -8024.7772 261.39279 261.39279 24400.712 24400.712 -839.06786 -839.06786 Loop time of 11.8199 on 1 procs for 1000 steps with 2000 atoms Performance: 7.310 ns/day, 3.283 hours/ns, 84.603 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.643 | 11.643 | 11.643 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064576 | 0.064576 | 0.064576 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.86 Other | | 0.011 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336186 ave 336186 max 336186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336186 Ave neighs/atom = 168.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984404386062, Press = -2.25367662000141 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7957.2356 -7957.2356 -8024.7772 -8024.7772 261.39279 261.39279 24400.712 24400.712 -839.06786 -839.06786 34000 -7961.7612 -7961.7612 -8025.436 -8025.436 246.4281 246.4281 24430.364 24430.364 -3544.3183 -3544.3183 Loop time of 10.876 on 1 procs for 1000 steps with 2000 atoms Performance: 7.944 ns/day, 3.021 hours/ns, 91.946 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.681 | 10.681 | 10.681 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056142 | 0.056142 | 0.056142 | 0.0 | 0.52 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.11323 | 0.11323 | 0.11323 | 0.0 | 1.04 Other | | 0.02515 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336158 ave 336158 max 336158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336158 Ave neighs/atom = 168.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930992882987, Press = -2.49798626179863 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7961.7612 -7961.7612 -8025.436 -8025.436 246.4281 246.4281 24430.364 24430.364 -3544.3183 -3544.3183 35000 -7957.0399 -7957.0399 -8023.8001 -8023.8001 258.36898 258.36898 24407.417 24407.417 -467.29388 -467.29388 Loop time of 11.7283 on 1 procs for 1000 steps with 2000 atoms Performance: 7.367 ns/day, 3.258 hours/ns, 85.264 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047068 | 0.047068 | 0.047068 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16814 | 0.16814 | 0.16814 | 0.0 | 1.43 Other | | 0.01112 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336142 ave 336142 max 336142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336142 Ave neighs/atom = 168.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92583103777, Press = -1.70206844255088 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7957.0399 -7957.0399 -8023.8001 -8023.8001 258.36898 258.36898 24407.417 24407.417 -467.29388 -467.29388 36000 -7957.1617 -7957.1617 -8024.1049 -8024.1049 259.07713 259.07713 24368.318 24368.318 2499.8728 2499.8728 Loop time of 10.7322 on 1 procs for 1000 steps with 2000 atoms Performance: 8.051 ns/day, 2.981 hours/ns, 93.177 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047081 | 0.047081 | 0.047081 | 0.0 | 0.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.96 Other | | 0.0112 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336180 ave 336180 max 336180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336180 Ave neighs/atom = 168.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.953299593355, Press = -2.75043293365978 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7957.1617 -7957.1617 -8024.1049 -8024.1049 259.07713 259.07713 24368.318 24368.318 2499.8728 2499.8728 37000 -7959.3486 -7959.3486 -8025.8809 -8025.8809 257.48663 257.48663 24366.701 24366.701 1449.6639 1449.6639 Loop time of 10.1713 on 1 procs for 1000 steps with 2000 atoms Performance: 8.495 ns/day, 2.825 hours/ns, 98.316 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033922 | 0.033922 | 0.033922 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11326 | 0.11326 | 0.11326 | 0.0 | 1.11 Other | | 0.01111 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336184 ave 336184 max 336184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336184 Ave neighs/atom = 168.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.024984340053, Press = -0.749305253167955 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7959.3486 -7959.3486 -8025.8809 -8025.8809 257.48663 257.48663 24366.701 24366.701 1449.6639 1449.6639 38000 -7957.7034 -7957.7034 -8022.9731 -8022.9731 252.6004 252.6004 24419.873 24419.873 -1534.2106 -1534.2106 Loop time of 9.32859 on 1 procs for 1000 steps with 2000 atoms Performance: 9.262 ns/day, 2.591 hours/ns, 107.197 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1216 | 9.1216 | 9.1216 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033698 | 0.033698 | 0.033698 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13625 | 0.13625 | 0.13625 | 0.0 | 1.46 Other | | 0.03696 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336196 ave 336196 max 336196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336196 Ave neighs/atom = 168.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.045138847215, Press = 2.4271887393727 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7957.7034 -7957.7034 -8022.9731 -8022.9731 252.6004 252.6004 24419.873 24419.873 -1534.2106 -1534.2106 39000 -7960.1265 -7960.1265 -8023.6342 -8023.6342 245.78137 245.78137 24412.627 24412.627 -1812.8845 -1812.8845 Loop time of 10.0858 on 1 procs for 1000 steps with 2000 atoms Performance: 8.566 ns/day, 2.802 hours/ns, 99.149 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8657 | 9.8657 | 9.8657 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061404 | 0.061404 | 0.061404 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.46 Other | | 0.01111 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336180 ave 336180 max 336180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336180 Ave neighs/atom = 168.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047432589207, Press = -1.87366626677782 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7960.1265 -7960.1265 -8023.6342 -8023.6342 245.78137 245.78137 24412.627 24412.627 -1812.8845 -1812.8845 40000 -7957.4689 -7957.4689 -8023.53 -8023.53 255.66353 255.66353 24439.513 24439.513 -2682.8821 -2682.8821 Loop time of 10.7997 on 1 procs for 1000 steps with 2000 atoms Performance: 8.000 ns/day, 3.000 hours/ns, 92.595 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075244 | 0.075244 | 0.075244 | 0.0 | 0.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1128 | 0.1128 | 0.1128 | 0.0 | 1.04 Other | | 0.02428 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336182 ave 336182 max 336182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336182 Ave neighs/atom = 168.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.006563919651, Press = -2.98443395454066 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7957.4689 -7957.4689 -8023.53 -8023.53 255.66353 255.66353 24439.513 24439.513 -2682.8821 -2682.8821 41000 -7958.0873 -7958.0873 -8023.3586 -8023.3586 252.60683 252.60683 24363.686 24363.686 3435.3911 3435.3911 Loop time of 10.1042 on 1 procs for 1000 steps with 2000 atoms Performance: 8.551 ns/day, 2.807 hours/ns, 98.969 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9586 | 9.9586 | 9.9586 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047135 | 0.047135 | 0.047135 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.087272 | 0.087272 | 0.087272 | 0.0 | 0.86 Other | | 0.0112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336144 ave 336144 max 336144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336144 Ave neighs/atom = 168.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974259985203, Press = -1.03699367762518 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7958.0873 -7958.0873 -8023.3586 -8023.3586 252.60683 252.60683 24363.686 24363.686 3435.3911 3435.3911 42000 -7961.0315 -7961.0315 -8024.4632 -8024.4632 245.48724 245.48724 24405.519 24405.519 -882.93507 -882.93507 Loop time of 10.2653 on 1 procs for 1000 steps with 2000 atoms Performance: 8.417 ns/day, 2.851 hours/ns, 97.416 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.042 | 10.042 | 10.042 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072584 | 0.072584 | 0.072584 | 0.0 | 0.71 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13976 | 0.13976 | 0.13976 | 0.0 | 1.36 Other | | 0.01101 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336240 ave 336240 max 336240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336240 Ave neighs/atom = 168.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.983779257847, Press = -1.21663370474346 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7961.0315 -7961.0315 -8024.4632 -8024.4632 245.48724 245.48724 24405.519 24405.519 -882.93507 -882.93507 43000 -7958.0754 -7958.0754 -8023.6472 -8023.6472 253.76959 253.76959 24424.179 24424.179 -1141.5397 -1141.5397 Loop time of 10.6822 on 1 procs for 1000 steps with 2000 atoms Performance: 8.088 ns/day, 2.967 hours/ns, 93.614 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.432 | 10.432 | 10.432 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059814 | 0.059814 | 0.059814 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 1.55 Other | | 0.0239 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336168 ave 336168 max 336168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336168 Ave neighs/atom = 168.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936009565016, Press = -0.757471747065899 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7958.0754 -7958.0754 -8023.6472 -8023.6472 253.76959 253.76959 24424.179 24424.179 -1141.5397 -1141.5397 44000 -7959.8909 -7959.8909 -8022.7475 -8022.7475 243.26147 243.26147 24398.271 24398.271 211.83291 211.83291 Loop time of 9.92583 on 1 procs for 1000 steps with 2000 atoms Performance: 8.705 ns/day, 2.757 hours/ns, 100.747 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7422 | 9.7422 | 9.7422 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046553 | 0.046553 | 0.046553 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12603 | 0.12603 | 0.12603 | 0.0 | 1.27 Other | | 0.01105 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336174 ave 336174 max 336174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336174 Ave neighs/atom = 168.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946848934563, Press = -3.04891455888004 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7959.8909 -7959.8909 -8022.7475 -8022.7475 243.26147 243.26147 24398.271 24398.271 211.83291 211.83291 45000 -7960.2595 -7960.2595 -8024.3132 -8024.3132 247.89454 247.89454 24422.755 24422.755 -1409.1062 -1409.1062 Loop time of 10.9538 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.292 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033448 | 0.033448 | 0.033448 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11263 | 0.11263 | 0.11263 | 0.0 | 1.03 Other | | 0.01087 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336194 ave 336194 max 336194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336194 Ave neighs/atom = 168.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898215830444, Press = -0.164777458356158 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7960.2595 -7960.2595 -8024.3132 -8024.3132 247.89454 247.89454 24422.755 24422.755 -1409.1062 -1409.1062 46000 -7957.48 -7957.48 -8024.6355 -8024.6355 259.89862 259.89862 24401.548 24401.548 -105.27473 -105.27473 Loop time of 9.84339 on 1 procs for 1000 steps with 2000 atoms Performance: 8.777 ns/day, 2.734 hours/ns, 101.591 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6569 | 9.6569 | 9.6569 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045448 | 0.045448 | 0.045448 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13011 | 0.13011 | 0.13011 | 0.0 | 1.32 Other | | 0.01087 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336184 ave 336184 max 336184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336184 Ave neighs/atom = 168.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870480345622, Press = -0.719476741482306 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7957.48 -7957.48 -8024.6355 -8024.6355 259.89862 259.89862 24401.548 24401.548 -105.27473 -105.27473 47000 -7958.5984 -7958.5984 -8024.2567 -8024.2567 254.10429 254.10429 24389.36 24389.36 320.67387 320.67387 Loop time of 8.88209 on 1 procs for 1000 steps with 2000 atoms Performance: 9.727 ns/day, 2.467 hours/ns, 112.586 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6948 | 8.6948 | 8.6948 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065194 | 0.065194 | 0.065194 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11116 | 0.11116 | 0.11116 | 0.0 | 1.25 Other | | 0.01093 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336174 ave 336174 max 336174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336174 Ave neighs/atom = 168.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855443724978, Press = -1.4173155390571 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7958.5984 -7958.5984 -8024.2567 -8024.2567 254.10429 254.10429 24389.36 24389.36 320.67387 320.67387 48000 -7957.0151 -7957.0151 -8024.1353 -8024.1353 259.76194 259.76194 24367.331 24367.331 2599.9261 2599.9261 Loop time of 9.33363 on 1 procs for 1000 steps with 2000 atoms Performance: 9.257 ns/day, 2.593 hours/ns, 107.139 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1787 | 9.1787 | 9.1787 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033992 | 0.033992 | 0.033992 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10968 | 0.10968 | 0.10968 | 0.0 | 1.18 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336186 ave 336186 max 336186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336186 Ave neighs/atom = 168.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880534430012, Press = -0.054264513823935 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7957.0151 -7957.0151 -8024.1353 -8024.1353 259.76194 259.76194 24367.331 24367.331 2599.9261 2599.9261 49000 -7956.5005 -7956.5005 -8023.9529 -8023.9529 261.04784 261.04784 24397.642 24397.642 70.152208 70.152208 Loop time of 9.05949 on 1 procs for 1000 steps with 2000 atoms Performance: 9.537 ns/day, 2.517 hours/ns, 110.381 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9122 | 8.9122 | 8.9122 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047302 | 0.047302 | 0.047302 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088805 | 0.088805 | 0.088805 | 0.0 | 0.98 Other | | 0.01115 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336214 ave 336214 max 336214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336214 Ave neighs/atom = 168.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890582826019, Press = 0.0691444966254905 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7956.5005 -7956.5005 -8023.9529 -8023.9529 261.04784 261.04784 24397.642 24397.642 70.152208 70.152208 50000 -7958.8031 -7958.8031 -8023.7585 -8023.7585 251.38411 251.38411 24391.552 24391.552 442.23696 442.23696 Loop time of 9.17425 on 1 procs for 1000 steps with 2000 atoms Performance: 9.418 ns/day, 2.548 hours/ns, 109.001 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0366 | 9.0366 | 9.0366 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.092555 | 0.092555 | 0.092555 | 0.0 | 1.01 Other | | 0.01126 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336172 ave 336172 max 336172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336172 Ave neighs/atom = 168.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904238625856, Press = -1.35987746357935 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7958.8031 -7958.8031 -8023.7585 -8023.7585 251.38411 251.38411 24391.552 24391.552 442.23696 442.23696 51000 -7956.2575 -7956.2575 -8025.0209 -8025.0209 266.12159 266.12159 24420.611 24420.611 -1462.6133 -1462.6133 Loop time of 9.20661 on 1 procs for 1000 steps with 2000 atoms Performance: 9.385 ns/day, 2.557 hours/ns, 108.618 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0129 | 9.0129 | 9.0129 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066446 | 0.066446 | 0.066446 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1163 | 0.1163 | 0.1163 | 0.0 | 1.26 Other | | 0.01095 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336184 ave 336184 max 336184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336184 Ave neighs/atom = 168.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912285316302, Press = -0.318791341448632 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7956.2575 -7956.2575 -8025.0209 -8025.0209 266.12159 266.12159 24420.611 24420.611 -1462.6133 -1462.6133 52000 -7959.2023 -7959.2023 -8024.9762 -8024.9762 254.55207 254.55207 24437.913 24437.913 -3491.1501 -3491.1501 Loop time of 9.28543 on 1 procs for 1000 steps with 2000 atoms Performance: 9.305 ns/day, 2.579 hours/ns, 107.696 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1422 | 9.1422 | 9.1422 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.099016 | 0.099016 | 0.099016 | 0.0 | 1.07 Other | | 0.01089 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336194 ave 336194 max 336194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336194 Ave neighs/atom = 168.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930166450314, Press = -1.00840994200499 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7959.2023 -7959.2023 -8024.9762 -8024.9762 254.55207 254.55207 24437.913 24437.913 -3491.1501 -3491.1501 53000 -7956.2525 -7956.2525 -8022.5238 -8022.5238 256.47669 256.47669 24398.928 24398.928 1057.8191 1057.8191 Loop time of 9.45979 on 1 procs for 1000 steps with 2000 atoms Performance: 9.133 ns/day, 2.628 hours/ns, 105.711 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2426 | 9.2426 | 9.2426 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07266 | 0.07266 | 0.07266 | 0.0 | 0.77 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13331 | 0.13331 | 0.13331 | 0.0 | 1.41 Other | | 0.01124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336150 ave 336150 max 336150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336150 Ave neighs/atom = 168.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992791571282, Press = -1.89654337684197 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7956.2525 -7956.2525 -8022.5238 -8022.5238 256.47669 256.47669 24398.928 24398.928 1057.8191 1057.8191 54000 -7957.4419 -7957.4419 -8021.8749 -8021.8749 249.36234 249.36234 24386.34 24386.34 2314.5534 2314.5534 Loop time of 9.44606 on 1 procs for 1000 steps with 2000 atoms Performance: 9.147 ns/day, 2.624 hours/ns, 105.864 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2971 | 9.2971 | 9.2971 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034175 | 0.034175 | 0.034175 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1038 | 0.1038 | 0.1038 | 0.0 | 1.10 Other | | 0.01098 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336222 ave 336222 max 336222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336222 Ave neighs/atom = 168.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.004576062241, Press = -0.658651135992933 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7957.4419 -7957.4419 -8021.8749 -8021.8749 249.36234 249.36234 24386.34 24386.34 2314.5534 2314.5534 55000 -7956.1396 -7956.1396 -8023.7273 -8023.7273 261.57135 261.57135 24405.453 24405.453 -81.465373 -81.465373 Loop time of 9.25004 on 1 procs for 1000 steps with 2000 atoms Performance: 9.340 ns/day, 2.569 hours/ns, 108.108 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0527 | 9.0527 | 9.0527 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046946 | 0.046946 | 0.046946 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12653 | 0.12653 | 0.12653 | 0.0 | 1.37 Other | | 0.02387 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336240 ave 336240 max 336240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336240 Ave neighs/atom = 168.12 Neighbor list builds = 0 Dangerous builds = 0 24400.3672024191 LAMMPS calculation completed