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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 0 0) to (28.1696 28.1696 28.1696) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000437975 secs Initial system volume: 22353.2136586035 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 -7872.3953 -7872.3953 -7953.3104 -7953.3104 313.15 313.15 22353.214 22353.214 3866.3986 3866.3986 1000 -7841.7261 -7841.7261 -7919.8415 -7919.8415 302.31483 302.31483 23242.657 23242.657 819.50678 819.50678 Loop time of 10.1312 on 1 procs for 1000 steps with 2000 atoms Performance: 8.528 ns/day, 2.814 hours/ns, 98.705 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9513 | 9.9513 | 9.9513 | 0.0 | 98.22 Neigh | 0.0069439 | 0.0069439 | 0.0069439 | 0.0 | 0.07 Comm | 0.037251 | 0.037251 | 0.037251 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12489 | 0.12489 | 0.12489 | 0.0 | 1.23 Other | | 0.01085 | | | 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: 342266 ave 342266 max 342266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342266 Ave neighs/atom = 171.133 Neighbor list builds = 1 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 -7841.7261 -7841.7261 -7919.8415 -7919.8415 302.31483 302.31483 23242.657 23242.657 819.50678 819.50678 2000 -7838.1524 -7838.1524 -7920.0654 -7920.0654 317.01173 317.01173 23252.299 23252.299 395.38308 395.38308 Loop time of 10.3489 on 1 procs for 1000 steps with 2000 atoms Performance: 8.349 ns/day, 2.875 hours/ns, 96.629 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.145 | 10.145 | 10.145 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047344 | 0.047344 | 0.047344 | 0.0 | 0.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.25 Other | | 0.02728 | | | 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: 344082 ave 344082 max 344082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344082 Ave neighs/atom = 172.041 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 -7873.5409 -7873.5409 -7939.4074 -7939.4074 254.91002 254.91002 23120.856 23120.856 -1259.0457 -1259.0457 3000 -7903.5169 -7903.5169 -7973.9901 -7973.9901 272.73856 272.73856 23126.836 23126.836 399.59907 399.59907 Loop time of 9.66627 on 1 procs for 1000 steps with 2000 atoms Performance: 8.938 ns/day, 2.685 hours/ns, 103.453 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4745 | 9.4745 | 9.4745 | 0.0 | 98.02 Neigh | 0.039194 | 0.039194 | 0.039194 | 0.0 | 0.41 Comm | 0.046599 | 0.046599 | 0.046599 | 0.0 | 0.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.095107 | 0.095107 | 0.095107 | 0.0 | 0.98 Other | | 0.0108 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5573 ave 5573 max 5573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359102 ave 359102 max 359102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359102 Ave neighs/atom = 179.551 Neighbor list builds = 3 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7903.5169 -7903.5169 -7973.9901 -7973.9901 272.73856 272.73856 23126.836 23126.836 399.59907 399.59907 4000 -7920.2865 -7920.2865 -7986.6525 -7986.6525 256.84327 256.84327 23149.753 23149.753 -117.75907 -117.75907 Loop time of 10.628 on 1 procs for 1000 steps with 2000 atoms Performance: 8.129 ns/day, 2.952 hours/ns, 94.091 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 | 10.393 | 10.393 | 10.393 | 0.0 | 97.79 Neigh | 0.031412 | 0.031412 | 0.031412 | 0.0 | 0.30 Comm | 0.056537 | 0.056537 | 0.056537 | 0.0 | 0.53 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13616 | 0.13616 | 0.13616 | 0.0 | 1.28 Other | | 0.0111 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361292 ave 361292 max 361292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361292 Ave neighs/atom = 180.646 Neighbor list builds = 3 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) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7920.2865 -7920.2865 -7986.6525 -7986.6525 256.84327 256.84327 23149.753 23149.753 -117.75907 -117.75907 5000 -7925.752 -7925.752 -7990.1454 -7990.1454 249.20909 249.20909 23180.239 23180.239 -795.79239 -795.79239 Loop time of 10.5927 on 1 procs for 1000 steps with 2000 atoms Performance: 8.157 ns/day, 2.942 hours/ns, 94.404 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 98.16 Neigh | 0.043828 | 0.043828 | 0.043828 | 0.0 | 0.41 Comm | 0.034847 | 0.034847 | 0.034847 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10468 | 0.10468 | 0.10468 | 0.0 | 0.99 Other | | 0.01102 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361702 ave 361702 max 361702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361702 Ave neighs/atom = 180.851 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.963933746085, Press = 54.7584394238772 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7925.752 -7925.752 -7990.1454 -7990.1454 249.20909 249.20909 23180.239 23180.239 -795.79239 -795.79239 6000 -7923.7801 -7923.7801 -7990.8898 -7990.8898 259.72167 259.72167 23165.203 23165.203 905.58062 905.58062 Loop time of 11.3789 on 1 procs for 1000 steps with 2000 atoms Performance: 7.593 ns/day, 3.161 hours/ns, 87.882 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.226 | 11.226 | 11.226 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035288 | 0.035288 | 0.035288 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.88 Other | | 0.0171 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5601 ave 5601 max 5601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361254 ave 361254 max 361254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361254 Ave neighs/atom = 180.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.969115947083, Press = 62.8068391594283 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7923.7801 -7923.7801 -7990.8898 -7990.8898 259.72167 259.72167 23165.203 23165.203 905.58062 905.58062 7000 -7924.3592 -7924.3592 -7991.1874 -7991.1874 258.6321 258.6321 23171.16 23171.16 -1527.0553 -1527.0553 Loop time of 10.1123 on 1 procs for 1000 steps with 2000 atoms Performance: 8.544 ns/day, 2.809 hours/ns, 98.889 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9527 | 9.9527 | 9.9527 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035285 | 0.035285 | 0.035285 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11312 | 0.11312 | 0.11312 | 0.0 | 1.12 Other | | 0.01115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361936 ave 361936 max 361936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361936 Ave neighs/atom = 180.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.011471695452, Press = -2.64565280292271 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7924.3592 -7924.3592 -7991.1874 -7991.1874 258.6321 258.6321 23171.16 23171.16 -1527.0553 -1527.0553 8000 -7925.3081 -7925.3081 -7991.3967 -7991.3967 255.77 255.77 23120.655 23120.655 1760.1895 1760.1895 Loop time of 10.412 on 1 procs for 1000 steps with 2000 atoms Performance: 8.298 ns/day, 2.892 hours/ns, 96.043 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048877 | 0.048877 | 0.048877 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11208 | 0.11208 | 0.11208 | 0.0 | 1.08 Other | | 0.0112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5599 ave 5599 max 5599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361570 ave 361570 max 361570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361570 Ave neighs/atom = 180.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.720023465773, Press = 22.1729284541701 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7925.3081 -7925.3081 -7991.3967 -7991.3967 255.77 255.77 23120.655 23120.655 1760.1895 1760.1895 9000 -7926.4833 -7926.4833 -7990.5459 -7990.5459 247.92875 247.92875 23155.54 23155.54 132.17633 132.17633 Loop time of 10.2831 on 1 procs for 1000 steps with 2000 atoms Performance: 8.402 ns/day, 2.856 hours/ns, 97.247 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.09 | 10.09 | 10.09 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048646 | 0.048646 | 0.048646 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13356 | 0.13356 | 0.13356 | 0.0 | 1.30 Other | | 0.01083 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363012 ave 363012 max 363012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363012 Ave neighs/atom = 181.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.16875448742, Press = 2.60034349668839 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7926.4833 -7926.4833 -7990.5459 -7990.5459 247.92875 247.92875 23155.54 23155.54 132.17633 132.17633 10000 -7924.0174 -7924.0174 -7990.4833 -7990.4833 257.22995 257.22995 23205.494 23205.494 -2042.5235 -2042.5235 Loop time of 10.0617 on 1 procs for 1000 steps with 2000 atoms Performance: 8.587 ns/day, 2.795 hours/ns, 99.387 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8712 | 9.8712 | 9.8712 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047841 | 0.047841 | 0.047841 | 0.0 | 0.48 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.13144 | 0.13144 | 0.13144 | 0.0 | 1.31 Other | | 0.01109 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361990 ave 361990 max 361990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361990 Ave neighs/atom = 180.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.016694635462, Press = 9.78053154737239 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7924.0174 -7924.0174 -7990.4833 -7990.4833 257.22995 257.22995 23205.494 23205.494 -2042.5235 -2042.5235 11000 -7926.7165 -7926.7165 -7991.7417 -7991.7417 251.6544 251.6544 23122.183 23122.183 2848.3363 2848.3363 Loop time of 10.9818 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.051 hours/ns, 91.060 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034321 | 0.034321 | 0.034321 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11218 | 0.11218 | 0.11218 | 0.0 | 1.02 Other | | 0.01087 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361254 ave 361254 max 361254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361254 Ave neighs/atom = 180.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.795664131885, Press = -0.213830242533325 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7926.7165 -7926.7165 -7991.7417 -7991.7417 251.6544 251.6544 23122.183 23122.183 2848.3363 2848.3363 12000 -7928.8058 -7928.8058 -7994.014 -7994.014 252.36252 252.36252 23167.404 23167.404 -2770.3404 -2770.3404 Loop time of 10.0948 on 1 procs for 1000 steps with 2000 atoms Performance: 8.559 ns/day, 2.804 hours/ns, 99.061 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9391 | 9.9391 | 9.9391 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034288 | 0.034288 | 0.034288 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.11051 | 0.11051 | 0.11051 | 0.0 | 1.09 Other | | 0.01081 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5587 ave 5587 max 5587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362844 ave 362844 max 362844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362844 Ave neighs/atom = 181.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.650317412323, Press = 4.07399342662071 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7928.8058 -7928.8058 -7994.014 -7994.014 252.36252 252.36252 23167.404 23167.404 -2770.3404 -2770.3404 13000 -7924.5771 -7924.5771 -7990.6283 -7990.6283 255.6249 255.6249 23161.302 23161.302 1839.1298 1839.1298 Loop time of 11.4724 on 1 procs for 1000 steps with 2000 atoms Performance: 7.531 ns/day, 3.187 hours/ns, 87.166 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.295 | 11.295 | 11.295 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034176 | 0.034176 | 0.034176 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13183 | 0.13183 | 0.13183 | 0.0 | 1.15 Other | | 0.01107 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5578 ave 5578 max 5578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362702 ave 362702 max 362702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362702 Ave neighs/atom = 181.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.355756358849, Press = 6.56845796714179 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7924.5771 -7924.5771 -7990.6283 -7990.6283 255.6249 255.6249 23161.302 23161.302 1839.1298 1839.1298 14000 -7926.093 -7926.093 -7990.3795 -7990.3795 248.79519 248.79519 23172.984 23172.984 1188.7069 1188.7069 Loop time of 9.73025 on 1 procs for 1000 steps with 2000 atoms Performance: 8.880 ns/day, 2.703 hours/ns, 102.772 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5619 | 9.5619 | 9.5619 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048542 | 0.048542 | 0.048542 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1083 | 0.1083 | 0.1083 | 0.0 | 1.11 Other | | 0.01145 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5605 ave 5605 max 5605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361970 ave 361970 max 361970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361970 Ave neighs/atom = 180.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.255277600742, Press = 0.507990151572119 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7926.093 -7926.093 -7990.3795 -7990.3795 248.79519 248.79519 23172.984 23172.984 1188.7069 1188.7069 15000 -7923.2797 -7923.2797 -7990.8418 -7990.8418 261.47217 261.47217 23145.211 23145.211 160.38724 160.38724 Loop time of 10.4025 on 1 procs for 1000 steps with 2000 atoms Performance: 8.306 ns/day, 2.890 hours/ns, 96.131 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034744 | 0.034744 | 0.034744 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11703 | 0.11703 | 0.11703 | 0.0 | 1.12 Other | | 0.01117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361812 ave 361812 max 361812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361812 Ave neighs/atom = 180.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.135032880015, Press = -2.47916575377909 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7923.2797 -7923.2797 -7990.8418 -7990.8418 261.47217 261.47217 23145.211 23145.211 160.38724 160.38724 16000 -7926.762 -7926.762 -7991.6937 -7991.6937 251.29263 251.29263 23156.403 23156.403 -382.3372 -382.3372 Loop time of 9.99274 on 1 procs for 1000 steps with 2000 atoms Performance: 8.646 ns/day, 2.776 hours/ns, 100.073 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8353 | 9.8353 | 9.8353 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046852 | 0.046852 | 0.046852 | 0.0 | 0.47 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.099377 | 0.099377 | 0.099377 | 0.0 | 0.99 Other | | 0.01119 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5591 ave 5591 max 5591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362772 ave 362772 max 362772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362772 Ave neighs/atom = 181.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.196528268977, Press = 2.3825040823478 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7926.762 -7926.762 -7991.6937 -7991.6937 251.29263 251.29263 23156.403 23156.403 -382.3372 -382.3372 17000 -7927.8133 -7927.8133 -7991.492 -7991.492 246.44302 246.44302 23166.457 23166.457 -601.47488 -601.47488 Loop time of 9.32278 on 1 procs for 1000 steps with 2000 atoms Performance: 9.268 ns/day, 2.590 hours/ns, 107.264 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1894 | 9.1894 | 9.1894 | 0.0 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049555 | 0.049555 | 0.049555 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10043 | 0.10043 | 0.10043 | 0.0 | 1.14 Other | | 0.02384 | | | 0.27 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: 343732 ave 343732 max 343732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343732 Ave neighs/atom = 171.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741369275256, Press = 0.166361498988176 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 -7834.9672 -7834.9672 -7917.5275 -7917.5275 319.51678 319.51678 23199.064 23199.064 4865.9294 4865.9294 18000 -7839.7099 -7839.7099 -7920.1246 -7920.1246 311.21326 311.21326 23271.059 23271.059 -1135.0275 -1135.0275 Loop time of 9.05875 on 1 procs for 1000 steps with 2000 atoms Performance: 9.538 ns/day, 2.516 hours/ns, 110.391 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9024 | 8.9024 | 8.9024 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046753 | 0.046753 | 0.046753 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085723 | 0.085723 | 0.085723 | 0.0 | 0.95 Other | | 0.02389 | | | 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: 344066 ave 344066 max 344066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344066 Ave neighs/atom = 172.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943855530985, Press = -4.01180289925343 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 -7839.7099 -7839.7099 -7920.1246 -7920.1246 311.21326 311.21326 23271.059 23271.059 -1135.0275 -1135.0275 19000 -7837.6165 -7837.6165 -7917.6671 -7917.6671 309.80391 309.80391 23257.694 23257.694 338.37301 338.37301 Loop time of 8.30319 on 1 procs for 1000 steps with 2000 atoms Performance: 10.406 ns/day, 2.306 hours/ns, 120.436 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1447 | 8.1447 | 8.1447 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03435 | 0.03435 | 0.03435 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11307 | 0.11307 | 0.11307 | 0.0 | 1.36 Other | | 0.01107 | | | 0.13 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: 343630 ave 343630 max 343630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343630 Ave neighs/atom = 171.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183216490243, Press = 1.45476395668199 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 -7837.6165 -7837.6165 -7917.6671 -7917.6671 309.80391 309.80391 23257.694 23257.694 338.37301 338.37301 20000 -7838.0878 -7838.0878 -7919.9544 -7919.9544 316.8322 316.8322 23234.231 23234.231 916.85783 916.85783 Loop time of 8.14478 on 1 procs for 1000 steps with 2000 atoms Performance: 10.608 ns/day, 2.262 hours/ns, 122.778 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0059 | 8.0059 | 8.0059 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041829 | 0.041829 | 0.041829 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.086102 | 0.086102 | 0.086102 | 0.0 | 1.06 Other | | 0.01093 | | | 0.13 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: 343816 ave 343816 max 343816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343816 Ave neighs/atom = 171.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168569515427, Press = -7.91854307106364 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 -7838.0878 -7838.0878 -7919.9544 -7919.9544 316.8322 316.8322 23234.231 23234.231 916.85783 916.85783 21000 -7839.5557 -7839.5557 -7920.2119 -7920.2119 312.14782 312.14782 23273.848 23273.848 -1627.7344 -1627.7344 Loop time of 7.98271 on 1 procs for 1000 steps with 2000 atoms Performance: 10.823 ns/day, 2.217 hours/ns, 125.271 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8518 | 7.8518 | 7.8518 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033799 | 0.033799 | 0.033799 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086239 | 0.086239 | 0.086239 | 0.0 | 1.08 Other | | 0.01081 | | | 0.14 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: 343956 ave 343956 max 343956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343956 Ave neighs/atom = 171.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.277103848487, Press = 1.77275590269815 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 -7839.5557 -7839.5557 -7920.2119 -7920.2119 312.14782 312.14782 23273.848 23273.848 -1627.7344 -1627.7344 22000 -7840.5671 -7840.5671 -7920.1194 -7920.1194 307.87537 307.87537 23200.001 23200.001 2896.6315 2896.6315 Loop time of 7.97998 on 1 procs for 1000 steps with 2000 atoms Performance: 10.827 ns/day, 2.217 hours/ns, 125.314 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.849 | 7.849 | 7.849 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033694 | 0.033694 | 0.033694 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086286 | 0.086286 | 0.086286 | 0.0 | 1.08 Other | | 0.01093 | | | 0.14 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: 343652 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 171.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378764936489, Press = -1.18105559229001 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 -7840.5671 -7840.5671 -7920.1194 -7920.1194 307.87537 307.87537 23200.001 23200.001 2896.6315 2896.6315 23000 -7836.9048 -7836.9048 -7919.1038 -7919.1038 318.11841 318.11841 23283.937 23283.937 -1214.6663 -1214.6663 Loop time of 8.23415 on 1 procs for 1000 steps with 2000 atoms Performance: 10.493 ns/day, 2.287 hours/ns, 121.445 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1041 | 8.1041 | 8.1041 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03362 | 0.03362 | 0.03362 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085691 | 0.085691 | 0.085691 | 0.0 | 1.04 Other | | 0.01066 | | | 0.13 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: 344166 ave 344166 max 344166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344166 Ave neighs/atom = 172.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.252665925262, Press = -3.77300699815766 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 -7836.9048 -7836.9048 -7919.1038 -7919.1038 318.11841 318.11841 23283.937 23283.937 -1214.6663 -1214.6663 24000 -7841.9622 -7841.9622 -7921.8629 -7921.8629 309.2241 309.2241 23276.751 23276.751 -2740.6696 -2740.6696 Loop time of 8.43721 on 1 procs for 1000 steps with 2000 atoms Performance: 10.240 ns/day, 2.344 hours/ns, 118.523 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2703 | 8.2703 | 8.2703 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049252 | 0.049252 | 0.049252 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 1.27 Other | | 0.01088 | | | 0.13 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: 343572 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 171.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.197724987643, Press = -0.394489659381793 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 -7841.9622 -7841.9622 -7921.8629 -7921.8629 309.2241 309.2241 23276.751 23276.751 -2740.6696 -2740.6696 25000 -7840.0256 -7840.0256 -7919.8947 -7919.8947 309.10152 309.10152 23235.819 23235.819 892.47564 892.47564 Loop time of 8.13242 on 1 procs for 1000 steps with 2000 atoms Performance: 10.624 ns/day, 2.259 hours/ns, 122.965 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0004 | 8.0004 | 8.0004 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034412 | 0.034412 | 0.034412 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086682 | 0.086682 | 0.086682 | 0.0 | 1.07 Other | | 0.01085 | | | 0.13 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: 343610 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 171.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.179737265858, Press = 0.467159127934849 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 -7840.0256 -7840.0256 -7919.8947 -7919.8947 309.10152 309.10152 23235.819 23235.819 892.47564 892.47564 26000 -7838.9867 -7838.9867 -7919.8546 -7919.8546 312.96701 312.96701 23283.932 23283.932 -1725.556 -1725.556 Loop time of 8.33663 on 1 procs for 1000 steps with 2000 atoms Performance: 10.364 ns/day, 2.316 hours/ns, 119.953 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1928 | 8.1928 | 8.1928 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03384 | 0.03384 | 0.03384 | 0.0 | 0.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.099095 | 0.099095 | 0.099095 | 0.0 | 1.19 Other | | 0.01084 | | | 0.13 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: 343966 ave 343966 max 343966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343966 Ave neighs/atom = 171.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.238426110091, Press = 2.54332029423742 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 -7838.9867 -7838.9867 -7919.8546 -7919.8546 312.96701 312.96701 23283.932 23283.932 -1725.556 -1725.556 27000 -7838.6525 -7838.6525 -7919.0314 -7919.0314 311.07456 311.07456 23184.895 23184.895 4200.1669 4200.1669 Loop time of 8.47385 on 1 procs for 1000 steps with 2000 atoms Performance: 10.196 ns/day, 2.354 hours/ns, 118.010 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3318 | 8.3318 | 8.3318 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040796 | 0.040796 | 0.040796 | 0.0 | 0.48 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.090164 | 0.090164 | 0.090164 | 0.0 | 1.06 Other | | 0.01104 | | | 0.13 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: 343578 ave 343578 max 343578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343578 Ave neighs/atom = 171.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122826575318, Press = 0.277025151352212 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 -7838.6525 -7838.6525 -7919.0314 -7919.0314 311.07456 311.07456 23184.895 23184.895 4200.1669 4200.1669 28000 -7843.4146 -7843.4146 -7921.7282 -7921.7282 303.08179 303.08179 23226.635 23226.635 1501.8899 1501.8899 Loop time of 8.34794 on 1 procs for 1000 steps with 2000 atoms Performance: 10.350 ns/day, 2.319 hours/ns, 119.790 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2026 | 8.2026 | 8.2026 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046941 | 0.046941 | 0.046941 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087556 | 0.087556 | 0.087556 | 0.0 | 1.05 Other | | 0.01082 | | | 0.13 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: 344570 ave 344570 max 344570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344570 Ave neighs/atom = 172.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05023221951, Press = -1.03300657123715 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 -7843.4146 -7843.4146 -7921.7282 -7921.7282 303.08179 303.08179 23226.635 23226.635 1501.8899 1501.8899 29000 -7838.1694 -7838.1694 -7918.8519 -7918.8519 312.24938 312.24938 23258.493 23258.493 -575.5662 -575.5662 Loop time of 8.38353 on 1 procs for 1000 steps with 2000 atoms Performance: 10.306 ns/day, 2.329 hours/ns, 119.282 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2486 | 8.2486 | 8.2486 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033697 | 0.033697 | 0.033697 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090211 | 0.090211 | 0.090211 | 0.0 | 1.08 Other | | 0.01094 | | | 0.13 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: 344176 ave 344176 max 344176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344176 Ave neighs/atom = 172.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949540521613, Press = -1.26340748422558 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 -7838.1694 -7838.1694 -7918.8519 -7918.8519 312.24938 312.24938 23258.493 23258.493 -575.5662 -575.5662 30000 -7839.5439 -7839.5439 -7920.2096 -7920.2096 312.18444 312.18444 23273.16 23273.16 -378.15977 -378.15977 Loop time of 8.31331 on 1 procs for 1000 steps with 2000 atoms Performance: 10.393 ns/day, 2.309 hours/ns, 120.289 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1768 | 8.1768 | 8.1768 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033605 | 0.033605 | 0.033605 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086041 | 0.086041 | 0.086041 | 0.0 | 1.03 Other | | 0.01679 | | | 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: 343952 ave 343952 max 343952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343952 Ave neighs/atom = 171.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962165473123, Press = 3.11712729932826 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 -7839.5439 -7839.5439 -7920.2096 -7920.2096 312.18444 312.18444 23273.16 23273.16 -378.15977 -378.15977 31000 -7837.3129 -7837.3129 -7920.0974 -7920.0974 320.38462 320.38462 23241.638 23241.638 806.09322 806.09322 Loop time of 8.31501 on 1 procs for 1000 steps with 2000 atoms Performance: 10.391 ns/day, 2.310 hours/ns, 120.264 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1569 | 8.1569 | 8.1569 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047168 | 0.047168 | 0.047168 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.09988 | 0.09988 | 0.09988 | 0.0 | 1.20 Other | | 0.01104 | | | 0.13 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: 343612 ave 343612 max 343612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343612 Ave neighs/atom = 171.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944130628782, Press = -0.0105739171265169 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 -7837.3129 -7837.3129 -7920.0974 -7920.0974 320.38462 320.38462 23241.638 23241.638 806.09322 806.09322 32000 -7837.7333 -7837.7333 -7919.7399 -7919.7399 317.37408 317.37408 23272.181 23272.181 -1065.246 -1065.246 Loop time of 8.39837 on 1 procs for 1000 steps with 2000 atoms Performance: 10.288 ns/day, 2.333 hours/ns, 119.071 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2522 | 8.2522 | 8.2522 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034358 | 0.034358 | 0.034358 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10069 | 0.10069 | 0.10069 | 0.0 | 1.20 Other | | 0.01106 | | | 0.13 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: 343968 ave 343968 max 343968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343968 Ave neighs/atom = 171.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856179726781, Press = -2.52766980797984 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 -7837.7333 -7837.7333 -7919.7399 -7919.7399 317.37408 317.37408 23272.181 23272.181 -1065.246 -1065.246 33000 -7840.9543 -7840.9543 -7920.3712 -7920.3712 307.35166 307.35166 23255.706 23255.706 -849.32309 -849.32309 Loop time of 7.76706 on 1 procs for 1000 steps with 2000 atoms Performance: 11.124 ns/day, 2.158 hours/ns, 128.749 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6359 | 7.6359 | 7.6359 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034233 | 0.034233 | 0.034233 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08603 | 0.08603 | 0.08603 | 0.0 | 1.11 Other | | 0.01083 | | | 0.14 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: 343676 ave 343676 max 343676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343676 Ave neighs/atom = 171.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.797129654693, Press = -0.493100574313336 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 -7840.9543 -7840.9543 -7920.3712 -7920.3712 307.35166 307.35166 23255.706 23255.706 -849.32309 -849.32309 34000 -7836.7744 -7836.7744 -7918.6387 -7918.6387 316.82341 316.82341 23282.615 23282.615 -2202.5032 -2202.5032 Loop time of 7.47564 on 1 procs for 1000 steps with 2000 atoms Performance: 11.558 ns/day, 2.077 hours/ns, 133.768 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3444 | 7.3444 | 7.3444 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033603 | 0.033603 | 0.033603 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08698 | 0.08698 | 0.08698 | 0.0 | 1.16 Other | | 0.01068 | | | 0.14 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: 343868 ave 343868 max 343868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343868 Ave neighs/atom = 171.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815085714829, Press = 0.403600043019107 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 -7836.7744 -7836.7744 -7918.6387 -7918.6387 316.82341 316.82341 23282.615 23282.615 -2202.5032 -2202.5032 35000 -7840.359 -7840.359 -7920.3171 -7920.3171 309.44599 309.44599 23228.502 23228.502 2027.5493 2027.5493 Loop time of 7.56577 on 1 procs for 1000 steps with 2000 atoms Performance: 11.420 ns/day, 2.102 hours/ns, 132.174 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4345 | 7.4345 | 7.4345 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034138 | 0.034138 | 0.034138 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086276 | 0.086276 | 0.086276 | 0.0 | 1.14 Other | | 0.01081 | | | 0.14 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: 343906 ave 343906 max 343906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343906 Ave neighs/atom = 171.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904867291265, Press = 2.65450157195149 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 -7840.359 -7840.359 -7920.3171 -7920.3171 309.44599 309.44599 23228.502 23228.502 2027.5493 2027.5493 36000 -7841.3558 -7841.3558 -7920.6608 -7920.6608 306.91877 306.91877 23257.827 23257.827 -479.6088 -479.6088 Loop time of 7.42005 on 1 procs for 1000 steps with 2000 atoms Performance: 11.644 ns/day, 2.061 hours/ns, 134.770 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2904 | 7.2904 | 7.2904 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085359 | 0.085359 | 0.085359 | 0.0 | 1.15 Other | | 0.01088 | | | 0.15 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: 344112 ave 344112 max 344112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344112 Ave neighs/atom = 172.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937151092154, Press = -2.24111559876812 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 -7841.3558 -7841.3558 -7920.6608 -7920.6608 306.91877 306.91877 23257.827 23257.827 -479.6088 -479.6088 37000 -7837.2346 -7837.2346 -7919.2062 -7919.2062 317.23867 317.23867 23314.559 23314.559 -3563.1172 -3563.1172 Loop time of 7.60214 on 1 procs for 1000 steps with 2000 atoms Performance: 11.365 ns/day, 2.112 hours/ns, 131.542 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4709 | 7.4709 | 7.4709 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033815 | 0.033815 | 0.033815 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086496 | 0.086496 | 0.086496 | 0.0 | 1.14 Other | | 0.01094 | | | 0.14 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: 343880 ave 343880 max 343880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343880 Ave neighs/atom = 171.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010083982932, Press = -1.20392093295087 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 -7837.2346 -7837.2346 -7919.2062 -7919.2062 317.23867 317.23867 23314.559 23314.559 -3563.1172 -3563.1172 38000 -7835.9358 -7835.9358 -7919.3083 -7919.3083 322.66028 322.66028 23285.952 23285.952 -1220.3138 -1220.3138 Loop time of 7.62589 on 1 procs for 1000 steps with 2000 atoms Performance: 11.330 ns/day, 2.118 hours/ns, 131.132 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4938 | 7.4938 | 7.4938 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034355 | 0.034355 | 0.034355 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.086781 | 0.086781 | 0.086781 | 0.0 | 1.14 Other | | 0.01089 | | | 0.14 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: 343308 ave 343308 max 343308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343308 Ave neighs/atom = 171.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.059132385146, Press = 3.85027637962797 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 -7835.9358 -7835.9358 -7919.3083 -7919.3083 322.66028 322.66028 23285.952 23285.952 -1220.3138 -1220.3138 39000 -7839.7359 -7839.7359 -7921.2717 -7921.2717 315.55197 315.55197 23198.124 23198.124 3290.3536 3290.3536 Loop time of 7.52924 on 1 procs for 1000 steps with 2000 atoms Performance: 11.475 ns/day, 2.091 hours/ns, 132.816 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3988 | 7.3988 | 7.3988 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033727 | 0.033727 | 0.033727 | 0.0 | 0.45 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.08575 | 0.08575 | 0.08575 | 0.0 | 1.14 Other | | 0.01089 | | | 0.14 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: 343650 ave 343650 max 343650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343650 Ave neighs/atom = 171.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096800105702, Press = 0.436930727175644 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 -7839.7359 -7839.7359 -7921.2717 -7921.2717 315.55197 315.55197 23198.124 23198.124 3290.3536 3290.3536 40000 -7838.8269 -7838.8269 -7920.1415 -7920.1415 314.696 314.696 23265.051 23265.051 -586.56909 -586.56909 Loop time of 7.60399 on 1 procs for 1000 steps with 2000 atoms Performance: 11.362 ns/day, 2.112 hours/ns, 131.510 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4732 | 7.4732 | 7.4732 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033873 | 0.033873 | 0.033873 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086078 | 0.086078 | 0.086078 | 0.0 | 1.13 Other | | 0.01084 | | | 0.14 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: 344214 ave 344214 max 344214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344214 Ave neighs/atom = 172.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131617762671, Press = -2.76081349556588 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 -7838.8269 -7838.8269 -7920.1415 -7920.1415 314.696 314.696 23265.051 23265.051 -586.56909 -586.56909 41000 -7838.7116 -7838.7116 -7919.6667 -7919.6667 313.30459 313.30459 23254.826 23254.826 119.74123 119.74123 Loop time of 7.62307 on 1 procs for 1000 steps with 2000 atoms Performance: 11.334 ns/day, 2.118 hours/ns, 131.181 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4912 | 7.4912 | 7.4912 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034089 | 0.034089 | 0.034089 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.086847 | 0.086847 | 0.086847 | 0.0 | 1.14 Other | | 0.01086 | | | 0.14 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: 343896 ave 343896 max 343896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343896 Ave neighs/atom = 171.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127203504688, Press = 0.303950975084846 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 -7838.7116 -7838.7116 -7919.6667 -7919.6667 313.30459 313.30459 23254.826 23254.826 119.74123 119.74123 42000 -7842.1103 -7842.1103 -7920.9648 -7920.9648 305.17489 305.17489 23198.771 23198.771 2775.6871 2775.6871 Loop time of 7.59066 on 1 procs for 1000 steps with 2000 atoms Performance: 11.382 ns/day, 2.109 hours/ns, 131.741 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4592 | 7.4592 | 7.4592 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086633 | 0.086633 | 0.086633 | 0.0 | 1.14 Other | | 0.01092 | | | 0.14 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: 343998 ave 343998 max 343998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343998 Ave neighs/atom = 171.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.089950487186, Press = 1.34396233638478 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 -7842.1103 -7842.1103 -7920.9648 -7920.9648 305.17489 305.17489 23198.771 23198.771 2775.6871 2775.6871 43000 -7836.7948 -7836.7948 -7920.1391 -7920.1391 322.55103 322.55103 23272.499 23272.499 -898.92391 -898.92391 Loop time of 7.38461 on 1 procs for 1000 steps with 2000 atoms Performance: 11.700 ns/day, 2.051 hours/ns, 135.417 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2552 | 7.2552 | 7.2552 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033529 | 0.033529 | 0.033529 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085107 | 0.085107 | 0.085107 | 0.0 | 1.15 Other | | 0.01073 | | | 0.15 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: 344244 ave 344244 max 344244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344244 Ave neighs/atom = 172.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.00633785171, Press = -1.23508198390421 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_metaPress v_P_metal 43000 -7848.727 -7848.727 -7924.2032 -7924.2032 292.10064 292.10064 23187.647 23187.647 1967.6893 1967.6893 44000 -7846.5805 -7846.5805 -7923.278 -7923.278 296.82695 296.82695 23211.327 23211.327 1290.8182 1290.8182 Loop time of 7.35494 on 1 procs for 1000 steps with 2000 atoms Performance: 11.747 ns/day, 2.043 hours/ns, 135.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2264 | 7.2264 | 7.2264 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032922 | 0.032922 | 0.032922 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084666 | 0.084666 | 0.084666 | 0.0 | 1.15 Other | | 0.0109 | | | 0.15 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: 344468 ave 344468 max 344468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344468 Ave neighs/atom = 172.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.022478755371, Press = -0.333880856711273 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 -7846.5805 -7846.5805 -7923.278 -7923.278 296.82695 296.82695 23211.327 23211.327 1290.8182 1290.8182 45000 -7848.8659 -7848.8659 -7923.4659 -7923.4659 288.70968 288.70968 23217.32 23217.32 1119.0442 1119.0442 Loop time of 7.53019 on 1 procs for 1000 steps with 2000 atoms Performance: 11.474 ns/day, 2.092 hours/ns, 132.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3991 | 7.3991 | 7.3991 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034419 | 0.034419 | 0.034419 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085692 | 0.085692 | 0.085692 | 0.0 | 1.14 Other | | 0.01092 | | | 0.15 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: 344084 ave 344084 max 344084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344084 Ave neighs/atom = 172.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04091873598, Press = -0.894098731411574 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 -7848.8659 -7848.8659 -7923.4659 -7923.4659 288.70968 288.70968 23217.32 23217.32 1119.0442 1119.0442 46000 -7847.5601 -7847.5601 -7922.9986 -7922.9986 291.95481 291.95481 23263.257 23263.257 -1528.2742 -1528.2742 Loop time of 7.67173 on 1 procs for 1000 steps with 2000 atoms Performance: 11.262 ns/day, 2.131 hours/ns, 130.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5395 | 7.5395 | 7.5395 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033853 | 0.033853 | 0.033853 | 0.0 | 0.44 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.08721 | 0.08721 | 0.08721 | 0.0 | 1.14 Other | | 0.01113 | | | 0.15 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: 344102 ave 344102 max 344102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344102 Ave neighs/atom = 172.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.10761544883, Press = -1.10094726877402 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 -7847.5601 -7847.5601 -7922.9986 -7922.9986 291.95481 291.95481 23263.257 23263.257 -1528.2742 -1528.2742 47000 -7848.8203 -7848.8203 -7923.5008 -7923.5008 289.02092 289.02092 23229.51 23229.51 137.65297 137.65297 Loop time of 7.26661 on 1 procs for 1000 steps with 2000 atoms Performance: 11.890 ns/day, 2.019 hours/ns, 137.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1389 | 7.1389 | 7.1389 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032703 | 0.032703 | 0.032703 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084357 | 0.084357 | 0.084357 | 0.0 | 1.16 Other | | 0.01066 | | | 0.15 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: 343614 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 171.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.131129420003, Press = -0.682974789959021 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 -7848.8203 -7848.8203 -7923.5008 -7923.5008 289.02092 289.02092 23229.51 23229.51 137.65297 137.65297 48000 -7846.3287 -7846.3287 -7922.4478 -7922.4478 294.58875 294.58875 23307.796 23307.796 -4165.0142 -4165.0142 Loop time of 7.22602 on 1 procs for 1000 steps with 2000 atoms Performance: 11.957 ns/day, 2.007 hours/ns, 138.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0992 | 7.0992 | 7.0992 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032229 | 0.032229 | 0.032229 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08393 | 0.08393 | 0.08393 | 0.0 | 1.16 Other | | 0.01061 | | | 0.15 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: 343976 ave 343976 max 343976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343976 Ave neighs/atom = 171.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177537313794, Press = -0.776442293564887 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 -7846.3287 -7846.3287 -7922.4478 -7922.4478 294.58875 294.58875 23307.796 23307.796 -4165.0142 -4165.0142 49000 -7848.1138 -7848.1138 -7923.3013 -7923.3013 290.98342 290.98342 23223.278 23223.278 632.64022 632.64022 Loop time of 7.19199 on 1 procs for 1000 steps with 2000 atoms Performance: 12.013 ns/day, 1.998 hours/ns, 139.044 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.065 | 7.065 | 7.065 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.084085 | 0.084085 | 0.084085 | 0.0 | 1.17 Other | | 0.01067 | | | 0.15 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: 343544 ave 343544 max 343544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343544 Ave neighs/atom = 171.772 Neighbor list builds = 0 Dangerous builds = 0 23234.1284155672 LAMMPS calculation completed