LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0103829 secs Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20 Initial system volume: 47241.5975287927 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47241.598 47241.598 2958.5828 2958.5828 1000 -13888.33 -13888.33 -14021.762 -14021.762 258.13308 258.13308 47728.754 47728.754 2721.7039 2721.7039 Loop time of 48.5022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.618 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 | 48.083 | 48.083 | 48.083 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083062 | 0.083062 | 0.083062 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31555 | 0.31555 | 0.31555 | 0.0 | 0.65 Other | | 0.02078 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400000 ave 400000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400000 Ave neighs/atom = 100 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) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13888.33 -13888.33 -14021.762 -14021.762 258.13308 258.13308 47728.754 47728.754 2721.7039 2721.7039 2000 -13899.543 -13899.543 -14028.154 -14028.154 248.80562 248.80562 47778.44 47778.44 385.74953 385.74953 Loop time of 52.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.677 hours/ns, 18.926 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 | 52.328 | 52.328 | 52.328 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091903 | 0.091903 | 0.091903 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35662 | 0.35662 | 0.35662 | 0.0 | 0.67 Other | | 0.06109 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398516 ave 398516 max 398516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398516 Ave neighs/atom = 99.629 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) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13817.337 -13817.337 -13987.681 -13987.681 329.54234 329.54234 47989.941 47989.941 -630.17229 -630.17229 3000 -13806.479 -13806.479 -13977.416 -13977.416 330.68916 330.68916 48035.359 48035.359 -824.17097 -824.17097 Loop time of 45.0228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.506 hours/ns, 22.211 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 | 44.564 | 44.564 | 44.564 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091282 | 0.091282 | 0.091282 | 0.0 | 0.20 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.34709 | 0.34709 | 0.34709 | 0.0 | 0.77 Other | | 0.02089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396565 ave 396565 max 396565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396565 Ave neighs/atom = 99.1412 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) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13806.479 -13806.479 -13977.416 -13977.416 330.68916 330.68916 48035.359 48035.359 -824.17097 -824.17097 4000 -13817.179 -13817.179 -13985.606 -13985.606 325.83319 325.83319 47969.734 47969.734 229.20925 229.20925 Loop time of 43.9393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.205 hours/ns, 22.759 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.65 | 43.65 | 43.65 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051025 | 0.051025 | 0.051025 | 0.0 | 0.12 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21696 | 0.21696 | 0.21696 | 0.0 | 0.49 Other | | 0.02082 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396190 ave 396190 max 396190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396190 Ave neighs/atom = 99.0475 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) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13817.179 -13817.179 -13985.606 -13985.606 325.83319 325.83319 47969.734 47969.734 229.20925 229.20925 5000 -13806.656 -13806.656 -13981.335 -13981.335 337.93001 337.93001 47957.498 47957.498 1138.7308 1138.7308 Loop time of 43.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.105 hours/ns, 22.948 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.247 | 43.247 | 43.247 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051199 | 0.051199 | 0.051199 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23775 | 0.23775 | 0.23775 | 0.0 | 0.55 Other | | 0.04106 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396787 ave 396787 max 396787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396787 Ave neighs/atom = 99.1967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.576652843173, Press = -49.4787270648171 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13806.656 -13806.656 -13981.335 -13981.335 337.93001 337.93001 47957.498 47957.498 1138.7308 1138.7308 6000 -13815.255 -13815.255 -13983.67 -13983.67 325.81071 325.81071 47984.334 47984.334 -46.168188 -46.168188 Loop time of 42.97 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.936 hours/ns, 23.272 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.615 | 42.615 | 42.615 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091321 | 0.091321 | 0.091321 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20273 | 0.20273 | 0.20273 | 0.0 | 0.47 Other | | 0.061 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396609 ave 396609 max 396609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396609 Ave neighs/atom = 99.1522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.173670507942, Press = 52.9253901189468 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13815.255 -13815.255 -13983.67 -13983.67 325.81071 325.81071 47984.334 47984.334 -46.168188 -46.168188 7000 -13809.037 -13809.037 -13982.057 -13982.057 334.71858 334.71858 48073.517 48073.517 -2448.0115 -2448.0115 Loop time of 37.8068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.502 hours/ns, 26.450 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.531 | 37.531 | 37.531 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051837 | 0.051837 | 0.051837 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20331 | 0.20331 | 0.20331 | 0.0 | 0.54 Other | | 0.02088 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396535 ave 396535 max 396535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396535 Ave neighs/atom = 99.1338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474064496965, Press = -3.36482980991512 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13809.037 -13809.037 -13982.057 -13982.057 334.71858 334.71858 48073.517 48073.517 -2448.0115 -2448.0115 8000 -13806.162 -13806.162 -13981.029 -13981.029 338.29352 338.29352 48014.744 48014.744 -532.87923 -532.87923 Loop time of 40.2313 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.175 hours/ns, 24.856 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.936 | 39.936 | 39.936 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071903 | 0.071903 | 0.071903 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.45 Other | | 0.04105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396038 ave 396038 max 396038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396038 Ave neighs/atom = 99.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.195702669822, Press = -13.6159545607388 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13806.162 -13806.162 -13981.029 -13981.029 338.29352 338.29352 48014.744 48014.744 -532.87923 -532.87923 9000 -13814.755 -13814.755 -13985.677 -13985.677 330.65922 330.65922 47926.525 47926.525 1515.0389 1515.0389 Loop time of 40.7768 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.327 hours/ns, 24.524 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.397 | 40.397 | 40.397 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081928 | 0.081928 | 0.081928 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21663 | 0.21663 | 0.21663 | 0.0 | 0.53 Other | | 0.08092 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396397 ave 396397 max 396397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396397 Ave neighs/atom = 99.0992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319217540192, Press = -3.23454180949683 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13814.755 -13814.755 -13985.677 -13985.677 330.65922 330.65922 47926.525 47926.525 1515.0389 1515.0389 10000 -13803.409 -13803.409 -13978.23 -13978.23 338.20397 338.20397 47973.018 47973.018 1017.9697 1017.9697 Loop time of 39.1005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.861 hours/ns, 25.575 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.864 | 38.864 | 38.864 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051962 | 0.051962 | 0.051962 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16348 | 0.16348 | 0.16348 | 0.0 | 0.42 Other | | 0.02094 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396989 ave 396989 max 396989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396989 Ave neighs/atom = 99.2472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59035513008, Press = 4.99378402358956 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13803.409 -13803.409 -13978.23 -13978.23 338.20397 338.20397 47973.018 47973.018 1017.9697 1017.9697 11000 -13811.738 -13811.738 -13983.053 -13983.053 331.42024 331.42024 48011.653 48011.653 -704.26389 -704.26389 Loop time of 37.3523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.376 hours/ns, 26.772 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.036 | 37.036 | 37.036 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22296 | 0.22296 | 0.22296 | 0.0 | 0.60 Other | | 0.04091 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396437 ave 396437 max 396437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396437 Ave neighs/atom = 99.1093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.684516663193, Press = 3.32096853720306 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13811.738 -13811.738 -13983.053 -13983.053 331.42024 331.42024 48011.653 48011.653 -704.26389 -704.26389 12000 -13812.877 -13812.877 -13986.573 -13986.573 336.02646 336.02646 48021.392 48021.392 -1330.3688 -1330.3688 Loop time of 36.3872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.108 hours/ns, 27.482 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 | 36.092 | 36.092 | 36.092 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071351 | 0.071351 | 0.071351 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20242 | 0.20242 | 0.20242 | 0.0 | 0.56 Other | | 0.02086 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396339 ave 396339 max 396339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396339 Ave neighs/atom = 99.0847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.771411566164, Press = -5.36458214863912 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13812.877 -13812.877 -13986.573 -13986.573 336.02646 336.02646 48021.392 48021.392 -1330.3688 -1330.3688 13000 -13815.973 -13815.973 -13987.105 -13987.105 331.0657 331.0657 47920.11 47920.11 1544.6694 1544.6694 Loop time of 35.6456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.902 hours/ns, 28.054 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.349 | 35.349 | 35.349 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071933 | 0.071933 | 0.071933 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20332 | 0.20332 | 0.20332 | 0.0 | 0.57 Other | | 0.02108 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396621 ave 396621 max 396621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396621 Ave neighs/atom = 99.1552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.671848833278, Press = -7.54752868438303 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13815.973 -13815.973 -13987.105 -13987.105 331.0657 331.0657 47920.11 47920.11 1544.6694 1544.6694 14000 -13810.654 -13810.654 -13984.145 -13984.145 335.62914 335.62914 47926.312 47926.312 1723.8279 1723.8279 Loop time of 37.5943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.298 ns/day, 10.443 hours/ns, 26.600 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.259 | 37.259 | 37.259 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072582 | 0.072582 | 0.072582 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24174 | 0.24174 | 0.24174 | 0.0 | 0.64 Other | | 0.0213 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397108 ave 397108 max 397108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397108 Ave neighs/atom = 99.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508216336616, Press = 5.6120135279203 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13810.654 -13810.654 -13984.145 -13984.145 335.62914 335.62914 47926.312 47926.312 1723.8279 1723.8279 15000 -13810.31 -13810.31 -13985.647 -13985.647 339.20277 339.20277 48002.827 48002.827 -660.18362 -660.18362 Loop time of 48.2819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.412 hours/ns, 20.712 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.896 | 47.896 | 47.896 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074243 | 0.074243 | 0.074243 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28826 | 0.28826 | 0.28826 | 0.0 | 0.60 Other | | 0.02302 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396878 ave 396878 max 396878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396878 Ave neighs/atom = 99.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.632181953227, Press = 2.50590254044343 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13810.31 -13810.31 -13985.647 -13985.647 339.20277 339.20277 48002.827 48002.827 -660.18362 -660.18362 16000 -13815.536 -13815.536 -13985.589 -13985.589 328.97815 328.97815 47987.598 47987.598 -291.85218 -291.85218 Loop time of 46.1816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.828 hours/ns, 21.654 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.836 | 45.836 | 45.836 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055008 | 0.055008 | 0.055008 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2288 | 0.2288 | 0.2288 | 0.0 | 0.50 Other | | 0.06214 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396449 ave 396449 max 396449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396449 Ave neighs/atom = 99.1123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.600674955202, Press = 0.0749265758237369 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.536 -13815.536 -13985.589 -13985.589 328.97815 328.97815 47987.598 47987.598 -291.85218 -291.85218 17000 -13811.948 -13811.948 -13982.725 -13982.725 330.37855 330.37855 47972.482 47972.482 429.12158 429.12158 Loop time of 46.6091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.947 hours/ns, 21.455 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.154 | 46.154 | 46.154 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14445 | 0.14445 | 0.14445 | 0.0 | 0.31 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.28852 | 0.28852 | 0.28852 | 0.0 | 0.62 Other | | 0.02187 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396660 ave 396660 max 396660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396660 Ave neighs/atom = 99.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431290106201, Press = -1.38070049330033 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.948 -13811.948 -13982.725 -13982.725 330.37855 330.37855 47972.482 47972.482 429.12158 429.12158 18000 -13813.838 -13813.838 -13984.265 -13984.265 329.70133 329.70133 47950.27 47950.27 907.20077 907.20077 Loop time of 48.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.422 hours/ns, 20.695 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.856 | 47.856 | 47.856 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26777 | 0.26777 | 0.26777 | 0.0 | 0.55 Other | | 0.06198 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396637 ave 396637 max 396637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396637 Ave neighs/atom = 99.1593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346427580469, Press = -2.25218696073904 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13813.838 -13813.838 -13984.265 -13984.265 329.70133 329.70133 47950.27 47950.27 907.20077 907.20077 19000 -13811.675 -13811.675 -13983.677 -13983.677 332.75022 332.75022 47946.167 47946.167 1123.5609 1123.5609 Loop time of 47.7851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.927 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.444 | 47.444 | 47.444 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074363 | 0.074363 | 0.074363 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24494 | 0.24494 | 0.24494 | 0.0 | 0.51 Other | | 0.02203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396689 ave 396689 max 396689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396689 Ave neighs/atom = 99.1723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.170612355077, Press = 3.29533628768279 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13811.675 -13811.675 -13983.677 -13983.677 332.75022 332.75022 47946.167 47946.167 1123.5609 1123.5609 20000 -13808.165 -13808.165 -13982.288 -13982.288 336.85171 336.85171 48043.283 48043.283 -1447.5571 -1447.5571 Loop time of 47.0859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.079 hours/ns, 21.238 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.661 | 46.661 | 46.661 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32711 | 0.32711 | 0.32711 | 0.0 | 0.67 Other | | 0.0419 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398222 ave 398222 max 398222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398222 Ave neighs/atom = 99.5555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.720479034975, Press = -1.5922221182131 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13892.615 -13892.615 -14027.525 -14027.525 260.99282 260.99282 47822.115 47822.115 -660.90046 -660.90046 21000 -13898.429 -13898.429 -14028.243 -14028.243 251.13478 251.13478 47808.652 47808.652 -444.63927 -444.63927 Loop time of 42.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.788 hours/ns, 23.564 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.067 | 42.067 | 42.067 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076016 | 0.076016 | 0.076016 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25328 | 0.25328 | 0.25328 | 0.0 | 0.60 Other | | 0.04189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398185 ave 398185 max 398185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398185 Ave neighs/atom = 99.5463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.716262542939, Press = -0.273953609541279 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13898.429 -13898.429 -14028.243 -14028.243 251.13478 251.13478 47808.652 47808.652 -444.63927 -444.63927 22000 -13890.818 -13890.818 -14025.31 -14025.31 260.18576 260.18576 47859.825 47859.825 -1529.311 -1529.311 Loop time of 45.8433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.734 hours/ns, 21.813 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.464 | 45.464 | 45.464 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13153 | 0.13153 | 0.13153 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22566 | 0.22566 | 0.22566 | 0.0 | 0.49 Other | | 0.02172 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398247 ave 398247 max 398247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398247 Ave neighs/atom = 99.5618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.786680439636, Press = 1.32601836565235 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13890.818 -13890.818 -14025.31 -14025.31 260.18576 260.18576 47859.825 47859.825 -1529.311 -1529.311 23000 -13896.138 -13896.138 -14026.146 -14026.146 251.50985 251.50985 47826.39 47826.39 -694.09998 -694.09998 Loop time of 44.6578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.405 hours/ns, 22.393 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 | 44.255 | 44.255 | 44.255 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15499 | 0.15499 | 0.15499 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20616 | 0.20616 | 0.20616 | 0.0 | 0.46 Other | | 0.04188 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398017 ave 398017 max 398017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398017 Ave neighs/atom = 99.5042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820523369602, Press = 0.780012327827486 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13896.138 -13896.138 -14026.146 -14026.146 251.50985 251.50985 47826.39 47826.39 -694.09998 -694.09998 24000 -13894.023 -13894.023 -14025.785 -14025.785 254.90341 254.90341 47822.899 47822.899 -578.57527 -578.57527 Loop time of 46.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 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 | 46.409 | 46.409 | 46.409 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094525 | 0.094525 | 0.094525 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2091 | 0.2091 | 0.2091 | 0.0 | 0.45 Other | | 0.02203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398264 ave 398264 max 398264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398264 Ave neighs/atom = 99.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.765819143295, Press = -0.440663888028265 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13894.023 -13894.023 -14025.785 -14025.785 254.90341 254.90341 47822.899 47822.899 -578.57527 -578.57527 25000 -13896.569 -13896.569 -14028.366 -14028.366 254.96886 254.96886 47808.498 47808.498 -409.45261 -409.45261 Loop time of 48.5018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.618 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.05 | 48.05 | 48.05 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28542 | 0.28542 | 0.28542 | 0.0 | 0.59 Other | | 0.0416 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398067 ave 398067 max 398067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398067 Ave neighs/atom = 99.5168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.731665369187, Press = -0.862532407890483 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13896.569 -13896.569 -14028.366 -14028.366 254.96886 254.96886 47808.498 47808.498 -409.45261 -409.45261 26000 -13902.118 -13902.118 -14029.951 -14029.951 247.30148 247.30148 47795.866 47795.866 -269.40904 -269.40904 Loop time of 50.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.947 hours/ns, 19.917 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.808 | 49.808 | 49.808 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13408 | 0.13408 | 0.13408 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2251 | 0.2251 | 0.2251 | 0.0 | 0.45 Other | | 0.04194 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398329 ave 398329 max 398329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398329 Ave neighs/atom = 99.5823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.750427600814, Press = -1.04338784262959 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13902.118 -13902.118 -14029.951 -14029.951 247.30148 247.30148 47795.866 47795.866 -269.40904 -269.40904 27000 -13897.382 -13897.382 -14027.644 -14027.644 252.00038 252.00038 47790.937 47790.937 177.63792 177.63792 Loop time of 50.9733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.159 hours/ns, 19.618 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 | 50.604 | 50.604 | 50.604 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053439 | 0.053439 | 0.053439 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25462 | 0.25462 | 0.25462 | 0.0 | 0.50 Other | | 0.06145 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398399 ave 398399 max 398399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398399 Ave neighs/atom = 99.5998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.737235859244, Press = -0.0190264594013551 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13897.382 -13897.382 -14027.644 -14027.644 252.00038 252.00038 47790.937 47790.937 177.63792 177.63792 28000 -13899.655 -13899.655 -14027.356 -14027.356 247.04658 247.04658 47778.257 47778.257 517.54839 517.54839 Loop time of 53.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.924 hours/ns, 18.613 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 | 53.315 | 53.315 | 53.315 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27385 | 0.27385 | 0.27385 | 0.0 | 0.51 Other | | 0.0214 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398294 ave 398294 max 398294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398294 Ave neighs/atom = 99.5735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.776056416551, Press = 1.30724106038095 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13899.655 -13899.655 -14027.356 -14027.356 247.04658 247.04658 47778.257 47778.257 517.54839 517.54839 29000 -13893.603 -13893.603 -14026.77 -14026.77 257.62196 257.62196 47766.161 47766.161 1024.2188 1024.2188 Loop time of 51.4969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.305 hours/ns, 19.419 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.126 | 51.126 | 51.126 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.22513 | 0.22513 | 0.22513 | 0.0 | 0.44 Other | | 0.02161 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398179 ave 398179 max 398179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398179 Ave neighs/atom = 99.5447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790742290276, Press = 0.756904009391869 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13893.603 -13893.603 -14026.77 -14026.77 257.62196 257.62196 47766.161 47766.161 1024.2188 1024.2188 30000 -13896.981 -13896.981 -14026.372 -14026.372 250.31452 250.31452 47771.77 47771.77 869.2571 869.2571 Loop time of 51.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.224 hours/ns, 19.529 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.753 | 50.753 | 50.753 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073922 | 0.073922 | 0.073922 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33571 | 0.33571 | 0.33571 | 0.0 | 0.66 Other | | 0.04182 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398422 ave 398422 max 398422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398422 Ave neighs/atom = 99.6055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804558221783, Press = -0.297852890795824 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13896.981 -13896.981 -14026.372 -14026.372 250.31452 250.31452 47771.77 47771.77 869.2571 869.2571 31000 -13895.759 -13895.759 -14027.317 -14027.317 254.50855 254.50855 47779.426 47779.426 610.73869 610.73869 Loop time of 54.1235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.034 hours/ns, 18.476 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.653 | 53.653 | 53.653 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31465 | 0.31465 | 0.31465 | 0.0 | 0.58 Other | | 0.02171 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398351 ave 398351 max 398351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398351 Ave neighs/atom = 99.5877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815630464061, Press = -0.807698096053348 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13895.759 -13895.759 -14027.317 -14027.317 254.50855 254.50855 47779.426 47779.426 610.73869 610.73869 32000 -13896.272 -13896.272 -14028.052 -14028.052 254.93707 254.93707 47773.288 47773.288 618.17365 618.17365 Loop time of 49.9844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.885 hours/ns, 20.006 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 | 49.541 | 49.541 | 49.541 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098181 | 0.098181 | 0.098181 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30367 | 0.30367 | 0.30367 | 0.0 | 0.61 Other | | 0.04175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398424 ave 398424 max 398424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398424 Ave neighs/atom = 99.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840615156186, Press = -0.392444886955277 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13896.272 -13896.272 -14028.052 -14028.052 254.93707 254.93707 47773.288 47773.288 618.17365 618.17365 33000 -13898.388 -13898.388 -14027.196 -14027.196 249.18824 249.18824 47761.889 47761.889 1008.3188 1008.3188 Loop time of 52.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.633 hours/ns, 18.983 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.281 | 52.281 | 52.281 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073318 | 0.073318 | 0.073318 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2816 | 0.2816 | 0.2816 | 0.0 | 0.53 Other | | 0.04148 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398153 ave 398153 max 398153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398153 Ave neighs/atom = 99.5383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792258869434, Press = -0.118633360702321 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13898.388 -13898.388 -14027.196 -14027.196 249.18824 249.18824 47761.889 47761.889 1008.3188 1008.3188 34000 -13899.457 -13899.457 -14028.077 -14028.077 248.82364 248.82364 47765.937 47765.937 781.45743 781.45743 Loop time of 46.9481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.041 hours/ns, 21.300 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.538 | 46.538 | 46.538 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26166 | 0.26166 | 0.26166 | 0.0 | 0.56 Other | | 0.04182 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398243 ave 398243 max 398243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398243 Ave neighs/atom = 99.5607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800518615584, Press = 0.126490839110072 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13899.457 -13899.457 -14028.077 -14028.077 248.82364 248.82364 47765.937 47765.937 781.45743 781.45743 35000 -13894.691 -13894.691 -14026.516 -14026.516 255.0237 255.0237 47777.438 47777.438 710.64814 710.64814 Loop time of 50.4488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.014 hours/ns, 19.822 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 | 49.948 | 49.948 | 49.948 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34516 | 0.34516 | 0.34516 | 0.0 | 0.68 Other | | 0.04175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398414 ave 398414 max 398414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398414 Ave neighs/atom = 99.6035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819722473975, Press = 0.116056321163745 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13894.691 -13894.691 -14026.516 -14026.516 255.0237 255.0237 47777.438 47777.438 710.64814 710.64814 36000 -13896.956 -13896.956 -14026.4 -14026.4 250.41821 250.41821 47786.431 47786.431 380.87098 380.87098 Loop time of 44.2878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.909 | 43.909 | 43.909 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093382 | 0.093382 | 0.093382 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24431 | 0.24431 | 0.24431 | 0.0 | 0.55 Other | | 0.04141 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398278 ave 398278 max 398278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398278 Ave neighs/atom = 99.5695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869161865418, Press = -0.159570127349584 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13896.956 -13896.956 -14026.4 -14026.4 250.41821 250.41821 47786.431 47786.431 380.87098 380.87098 37000 -13898.484 -13898.484 -14027.318 -14027.318 249.23901 249.23901 47762.029 47762.029 933.61564 933.61564 Loop time of 42.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.722 hours/ns, 23.697 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.819 | 41.819 | 41.819 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094227 | 0.094227 | 0.094227 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.63 Other | | 0.02117 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398189 ave 398189 max 398189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398189 Ave neighs/atom = 99.5473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87310610849, Press = -0.220715974109256 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13898.484 -13898.484 -14027.318 -14027.318 249.23901 249.23901 47762.029 47762.029 933.61564 933.61564 38000 -13896.163 -13896.163 -14026.532 -14026.532 252.208 252.208 47782.929 47782.929 540.1308 540.1308 Loop time of 42.8363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.899 hours/ns, 23.345 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.37 | 42.37 | 42.37 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072556 | 0.072556 | 0.072556 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 0.82 Other | | 0.04113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398250 ave 398250 max 398250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398250 Ave neighs/atom = 99.5625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844733670885, Press = -0.43135064988674 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13896.163 -13896.163 -14026.532 -14026.532 252.208 252.208 47782.929 47782.929 540.1308 540.1308 39000 -13897.209 -13897.209 -14028.349 -14028.349 253.69905 253.69905 47785.136 47785.136 269.47488 269.47488 Loop time of 36.0347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.010 hours/ns, 27.751 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.759 | 35.759 | 35.759 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071411 | 0.071411 | 0.071411 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18351 | 0.18351 | 0.18351 | 0.0 | 0.51 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398320 ave 398320 max 398320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398320 Ave neighs/atom = 99.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837735678967, Press = -0.420042844736535 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13897.209 -13897.209 -14028.349 -14028.349 253.69905 253.69905 47785.136 47785.136 269.47488 269.47488 40000 -13896.135 -13896.135 -14026.913 -14026.913 253.00013 253.00013 47769.342 47769.342 887.4054 887.4054 Loop time of 34.1966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.243 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.923 | 33.923 | 33.923 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071567 | 0.071567 | 0.071567 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18103 | 0.18103 | 0.18103 | 0.0 | 0.53 Other | | 0.02102 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398311 ave 398311 max 398311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398311 Ave neighs/atom = 99.5777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807952149198, Press = 0.0196761375746605 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13896.135 -13896.135 -14026.913 -14026.913 253.00013 253.00013 47769.342 47769.342 887.4054 887.4054 41000 -13898.773 -13898.773 -14027.974 -14027.974 249.94849 249.94849 47763.547 47763.547 924.24138 924.24138 Loop time of 38.0799 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.578 hours/ns, 26.261 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 | 37.725 | 37.725 | 37.725 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051463 | 0.051463 | 0.051463 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26242 | 0.26242 | 0.26242 | 0.0 | 0.69 Other | | 0.04111 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398233 ave 398233 max 398233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398233 Ave neighs/atom = 99.5583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.802519121047, Press = 0.7085524795607 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13898.773 -13898.773 -14027.974 -14027.974 249.94849 249.94849 47763.547 47763.547 924.24138 924.24138 42000 -13896.961 -13896.961 -14026.357 -14026.357 250.32656 250.32656 47769.472 47769.472 940.34267 940.34267 Loop time of 39.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.289 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.267 | 39.267 | 39.267 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051507 | 0.051507 | 0.051507 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.51 Other | | 0.02103 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398303 ave 398303 max 398303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398303 Ave neighs/atom = 99.5757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831864669531, Press = 0.232636696137594 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13896.961 -13896.961 -14026.357 -14026.357 250.32656 250.32656 47769.472 47769.472 940.34267 940.34267 43000 -13896.542 -13896.542 -14028.094 -14028.094 254.49647 254.49647 47791.923 47791.923 94.746961 94.746961 Loop time of 35.2927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.804 hours/ns, 28.334 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.978 | 34.978 | 34.978 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071819 | 0.071819 | 0.071819 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22165 | 0.22165 | 0.22165 | 0.0 | 0.63 Other | | 0.02108 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398285 ave 398285 max 398285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398285 Ave neighs/atom = 99.5713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793572075187, Press = -0.340383084502155 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13896.542 -13896.542 -14028.094 -14028.094 254.49647 254.49647 47791.923 47791.923 94.746961 94.746961 44000 -13896.909 -13896.909 -14028.136 -14028.136 253.86785 253.86785 47797.157 47797.157 -37.54793 -37.54793 Loop time of 43.9804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.737 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.566 | 43.566 | 43.566 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05118 | 0.05118 | 0.05118 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34179 | 0.34179 | 0.34179 | 0.0 | 0.78 Other | | 0.02104 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398333 ave 398333 max 398333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398333 Ave neighs/atom = 99.5833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.818856863741, Press = -0.719382854082771 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13896.909 -13896.909 -14028.136 -14028.136 253.86785 253.86785 47797.157 47797.157 -37.54793 -37.54793 45000 -13893.627 -13893.627 -14027.639 -14027.639 259.25483 259.25483 47791.061 47791.061 199.8331 199.8331 Loop time of 40.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.276 hours/ns, 24.635 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.215 | 40.215 | 40.215 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092228 | 0.092228 | 0.092228 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24321 | 0.24321 | 0.24321 | 0.0 | 0.60 Other | | 0.04135 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398218 ave 398218 max 398218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398218 Ave neighs/atom = 99.5545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.823953767851, Press = -0.882806239875185 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13893.627 -13893.627 -14027.639 -14027.639 259.25483 259.25483 47791.061 47791.061 199.8331 199.8331 46000 -13900.687 -13900.687 -14030.186 -14030.186 250.52472 250.52472 47791.294 47791.294 -70.690506 -70.690506 Loop time of 40.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.359 hours/ns, 24.455 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.573 | 40.573 | 40.573 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071716 | 0.071716 | 0.071716 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22609 | 0.22609 | 0.22609 | 0.0 | 0.55 Other | | 0.02105 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398206 ave 398206 max 398206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398206 Ave neighs/atom = 99.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.823940646783, Press = -0.958908097155257 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13900.687 -13900.687 -14030.186 -14030.186 250.52472 250.52472 47791.294 47791.294 -70.690506 -70.690506 47000 -13894.174 -13894.174 -14025.493 -14025.493 254.04563 254.04563 47807.293 47807.293 -93.672225 -93.672225 Loop time of 38.3008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.639 hours/ns, 26.109 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.027 | 38.027 | 38.027 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071668 | 0.071668 | 0.071668 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 0.47 Other | | 0.02102 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398460 ave 398460 max 398460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398460 Ave neighs/atom = 99.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.805860366356, Press = -0.966442978513485 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13894.174 -13894.174 -14025.493 -14025.493 254.04563 254.04563 47807.293 47807.293 -93.672225 -93.672225 48000 -13899.498 -13899.498 -14029.4 -14029.4 251.30361 251.30361 47805.004 47805.004 -487.23988 -487.23988 Loop time of 37.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.524 hours/ns, 26.394 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.572 | 37.572 | 37.572 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18196 | 0.18196 | 0.18196 | 0.0 | 0.48 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398057 ave 398057 max 398057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398057 Ave neighs/atom = 99.5143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781322632638, Press = -1.51596439644703 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13899.498 -13899.498 -14029.4 -14029.4 251.30361 251.30361 47805.004 47805.004 -487.23988 -487.23988 49000 -13895.865 -13895.865 -14026.8 -14026.8 253.30305 253.30305 47806.415 47806.415 -245.21094 -245.21094 Loop time of 38.8355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.750 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.502 | 38.502 | 38.502 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051117 | 0.051117 | 0.051117 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24107 | 0.24107 | 0.24107 | 0.0 | 0.62 Other | | 0.04095 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398200 ave 398200 max 398200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398200 Ave neighs/atom = 99.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.774369738782, Press = -1.91574157315659 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13895.865 -13895.865 -14026.8 -14026.8 253.30305 253.30305 47806.415 47806.415 -245.21094 -245.21094 50000 -13896.178 -13896.178 -14028.483 -14028.483 255.95332 255.95332 47803.952 47803.952 -313.65887 -313.65887 Loop time of 38.0378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.566 hours/ns, 26.290 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.726 | 37.726 | 37.726 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068938 | 0.068938 | 0.068938 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20139 | 0.20139 | 0.20139 | 0.0 | 0.53 Other | | 0.04115 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398093 ave 398093 max 398093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398093 Ave neighs/atom = 99.5233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.818486668317, Press = -1.57861577409871 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13896.178 -13896.178 -14028.483 -14028.483 255.95332 255.95332 47803.952 47803.952 -313.65887 -313.65887 51000 -13892.358 -13892.358 -14023.883 -14023.883 254.44456 254.44456 47805.169 47805.169 126.82181 126.82181 Loop time of 37.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.502 hours/ns, 26.449 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.491 | 37.491 | 37.491 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051521 | 0.051521 | 0.051521 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24447 | 0.24447 | 0.24447 | 0.0 | 0.65 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398050 ave 398050 max 398050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398050 Ave neighs/atom = 99.5125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.827594237675, Press = -1.00542831699423 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13892.358 -13892.358 -14023.883 -14023.883 254.44456 254.44456 47805.169 47805.169 126.82181 126.82181 52000 -13898.19 -13898.19 -14026.962 -14026.962 249.11767 249.11767 47776.635 47776.635 646.58304 646.58304 Loop time of 38.8051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.779 hours/ns, 25.770 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.412 | 38.412 | 38.412 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26103 | 0.26103 | 0.26103 | 0.0 | 0.67 Other | | 0.02102 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397968 ave 397968 max 397968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397968 Ave neighs/atom = 99.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846109575522, Press = -0.85855884010311 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13898.19 -13898.19 -14026.962 -14026.962 249.11767 249.11767 47776.635 47776.635 646.58304 646.58304 53000 -13894.677 -13894.677 -14028.019 -14028.019 257.95839 257.95839 47774.757 47774.757 650.532 650.532 Loop time of 53.3658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.824 hours/ns, 18.739 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.782 | 52.782 | 52.782 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44075 | 0.44075 | 0.44075 | 0.0 | 0.83 Other | | 0.03132 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398254 ave 398254 max 398254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398254 Ave neighs/atom = 99.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881237192768, Press = -0.758217268349071 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13894.677 -13894.677 -14028.019 -14028.019 257.95839 257.95839 47774.757 47774.757 650.532 650.532 54000 -13898.125 -13898.125 -14029.891 -14029.891 254.91033 254.91033 47747.45 47747.45 1268.4581 1268.4581 Loop time of 55.5326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.426 hours/ns, 18.007 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.036 | 55.036 | 55.036 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072418 | 0.072418 | 0.072418 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34266 | 0.34266 | 0.34266 | 0.0 | 0.62 Other | | 0.0817 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398312 ave 398312 max 398312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398312 Ave neighs/atom = 99.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881650953175, Press = -0.939672378373379 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13898.125 -13898.125 -14029.891 -14029.891 254.91033 254.91033 47747.45 47747.45 1268.4581 1268.4581 55000 -13891.053 -13891.053 -14023.95 -14023.95 257.09784 257.09784 47750.395 47750.395 1756.9176 1756.9176 Loop time of 55.6685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.463 hours/ns, 17.963 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.083 | 55.083 | 55.083 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092236 | 0.092236 | 0.092236 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37154 | 0.37154 | 0.37154 | 0.0 | 0.67 Other | | 0.1214 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398443 ave 398443 max 398443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398443 Ave neighs/atom = 99.6107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920592944677, Press = -1.15874845749043 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13891.053 -13891.053 -14023.95 -14023.95 257.09784 257.09784 47750.395 47750.395 1756.9176 1756.9176 56000 -13896.751 -13896.751 -14026.063 -14026.063 250.1635 250.1635 47745.952 47745.952 1683.1402 1683.1402 Loop time of 57.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.851 hours/ns, 17.525 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.637 | 56.637 | 56.637 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24134 | 0.24134 | 0.24134 | 0.0 | 0.42 Other | | 0.06107 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398325 ave 398325 max 398325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398325 Ave neighs/atom = 99.5812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931648250517, Press = -1.04485357969261 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13896.751 -13896.751 -14026.063 -14026.063 250.1635 250.1635 47745.952 47745.952 1683.1402 1683.1402 57000 -13898.046 -13898.046 -14030.003 -14030.003 255.27927 255.27927 47778.711 47778.711 356.96422 356.96422 Loop time of 62.8546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.460 hours/ns, 15.910 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.48 | 62.48 | 62.48 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071979 | 0.071979 | 0.071979 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26188 | 0.26188 | 0.26188 | 0.0 | 0.42 Other | | 0.04119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398422 ave 398422 max 398422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398422 Ave neighs/atom = 99.6055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.953362718367, Press = -1.14260664540198 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13898.046 -13898.046 -14030.003 -14030.003 255.27927 255.27927 47778.711 47778.711 356.96422 356.96422 58000 -13894.773 -13894.773 -14027.001 -14027.001 255.80387 255.80387 47807.822 47807.822 -249.8789 -249.8789 Loop time of 63.617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.719 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.101 | 63.101 | 63.101 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05281 | 0.05281 | 0.05281 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40175 | 0.40175 | 0.40175 | 0.0 | 0.63 Other | | 0.0612 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398245 ave 398245 max 398245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398245 Ave neighs/atom = 99.5613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933579416919, Press = -0.752872935232756 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13894.773 -13894.773 -14027.001 -14027.001 255.80387 255.80387 47807.822 47807.822 -249.8789 -249.8789 59000 -13899.442 -13899.442 -14029.424 -14029.424 251.45795 251.45795 47796.493 47796.493 -163.47829 -163.47829 Loop time of 62.1795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.272 hours/ns, 16.082 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.743 | 61.743 | 61.743 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.282 | 0.282 | 0.282 | 0.0 | 0.45 Other | | 0.04134 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398178 ave 398178 max 398178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398178 Ave neighs/atom = 99.5445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917199478749, Press = -0.736025524025849 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13899.442 -13899.442 -14029.424 -14029.424 251.45795 251.45795 47796.493 47796.493 -163.47829 -163.47829 60000 -13894.766 -13894.766 -14024.951 -14024.951 251.85117 251.85117 47826.865 47826.865 -580.40772 -580.40772 Loop time of 60.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.854 hours/ns, 16.482 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.126 | 60.126 | 60.126 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14486 | 0.14486 | 0.14486 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38175 | 0.38175 | 0.38175 | 0.0 | 0.63 Other | | 0.02125 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398283 ave 398283 max 398283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398283 Ave neighs/atom = 99.5708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911819547628, Press = -0.601493918131705 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13894.766 -13894.766 -14024.951 -14024.951 251.85117 251.85117 47826.865 47826.865 -580.40772 -580.40772 61000 -13898.027 -13898.027 -14027.687 -14027.687 250.83667 250.83667 47861.594 47861.594 -1941.4163 -1941.4163 Loop time of 60.0334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.676 hours/ns, 16.657 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.45 | 59.45 | 59.45 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.20 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.35043 | 0.35043 | 0.35043 | 0.0 | 0.58 Other | | 0.1117 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398014 ave 398014 max 398014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398014 Ave neighs/atom = 99.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92923802289, Press = -0.621565090102149 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13898.027 -13898.027 -14027.687 -14027.687 250.83667 250.83667 47861.594 47861.594 -1941.4163 -1941.4163 62000 -13893.911 -13893.911 -14026.489 -14026.489 256.48052 256.48052 47873.011 47873.011 -2070.4947 -2070.4947 Loop time of 61.2907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.025 hours/ns, 16.316 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.667 | 60.667 | 60.667 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17063 | 0.17063 | 0.17063 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37281 | 0.37281 | 0.37281 | 0.0 | 0.61 Other | | 0.08067 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397948 ave 397948 max 397948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397948 Ave neighs/atom = 99.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92891773737, Press = -0.666979006789851 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13893.911 -13893.911 -14026.489 -14026.489 256.48052 256.48052 47873.011 47873.011 -2070.4947 -2070.4947 63000 -13898.741 -13898.741 -14025.564 -14025.564 245.34732 245.34732 47828.96 47828.96 -775.21252 -775.21252 Loop time of 62.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.365 hours/ns, 15.997 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.981 | 61.981 | 61.981 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31818 | 0.31818 | 0.31818 | 0.0 | 0.51 Other | | 0.04121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397817 ave 397817 max 397817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397817 Ave neighs/atom = 99.4543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902627843769, Press = -0.530666738957889 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13898.741 -13898.741 -14025.564 -14025.564 245.34732 245.34732 47828.96 47828.96 -775.21252 -775.21252 64000 -13894.763 -13894.763 -14027.528 -14027.528 256.84227 256.84227 47819.606 47819.606 -603.90428 -603.90428 Loop time of 57.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.012 hours/ns, 17.348 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.209 | 57.209 | 57.209 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26152 | 0.26152 | 0.26152 | 0.0 | 0.45 Other | | 0.04097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398101 ave 398101 max 398101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398101 Ave neighs/atom = 99.5252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898830144815, Press = -0.637300642417906 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13894.763 -13894.763 -14027.528 -14027.528 256.84227 256.84227 47819.606 47819.606 -603.90428 -603.90428 65000 -13897.06 -13897.06 -14024.545 -14024.545 246.62821 246.62821 47786.847 47786.847 528.10433 528.10433 Loop time of 62.9448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.485 hours/ns, 15.887 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.405 | 62.405 | 62.405 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38613 | 0.38613 | 0.38613 | 0.0 | 0.61 Other | | 0.04128 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398177 ave 398177 max 398177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398177 Ave neighs/atom = 99.5443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907866992479, Press = -0.667767664228282 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13897.06 -13897.06 -14024.545 -14024.545 246.62821 246.62821 47786.847 47786.847 528.10433 528.10433 66000 -13893.233 -13893.233 -14025.759 -14025.759 256.38104 256.38104 47789.783 47789.783 493.74813 493.74813 Loop time of 61.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.068 hours/ns, 16.274 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.89 | 60.89 | 60.89 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17244 | 0.17244 | 0.17244 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34257 | 0.34257 | 0.34257 | 0.0 | 0.56 Other | | 0.04137 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398163 ave 398163 max 398163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398163 Ave neighs/atom = 99.5408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915089969783, Press = -0.647423508942864 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13893.233 -13893.233 -14025.759 -14025.759 256.38104 256.38104 47789.783 47789.783 493.74813 493.74813 67000 -13898.906 -13898.906 -14029.03 -14029.03 251.73409 251.73409 47769.67 47769.67 620.59963 620.59963 Loop time of 62.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.398 hours/ns, 15.966 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.137 | 62.137 | 62.137 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092146 | 0.092146 | 0.092146 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36143 | 0.36143 | 0.36143 | 0.0 | 0.58 Other | | 0.04111 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398216 ave 398216 max 398216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398216 Ave neighs/atom = 99.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926949713811, Press = -0.60518286087248 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13898.906 -13898.906 -14029.03 -14029.03 251.73409 251.73409 47769.67 47769.67 620.59963 620.59963 68000 -13895.24 -13895.24 -14028.005 -14028.005 256.84332 256.84332 47756.758 47756.758 1125.6358 1125.6358 Loop time of 60.2036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.723 hours/ns, 16.610 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.571 | 59.571 | 59.571 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 0.20 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.44844 | 0.44844 | 0.44844 | 0.0 | 0.74 Other | | 0.06149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398309 ave 398309 max 398309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398309 Ave neighs/atom = 99.5773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939645997441, Press = -1.0488761366417 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13895.24 -13895.24 -14028.005 -14028.005 256.84332 256.84332 47756.758 47756.758 1125.6358 1125.6358 69000 -13897.575 -13897.575 -14027.255 -14027.255 250.87488 250.87488 47747.796 47747.796 1458.3323 1458.3323 Loop time of 61.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.036 hours/ns, 16.305 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.846 | 60.846 | 60.846 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28159 | 0.28159 | 0.28159 | 0.0 | 0.46 Other | | 0.06101 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398340 ave 398340 max 398340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398340 Ave neighs/atom = 99.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958361664733, Press = -0.782381959475923 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13897.575 -13897.575 -14027.255 -14027.255 250.87488 250.87488 47747.796 47747.796 1458.3323 1458.3323 70000 -13891.342 -13891.342 -14023.449 -14023.449 255.5701 255.5701 47762.843 47762.843 1465.8278 1465.8278 Loop time of 60.9446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.929 hours/ns, 16.408 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.293 | 60.293 | 60.293 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43507 | 0.43507 | 0.43507 | 0.0 | 0.71 Other | | 0.05397 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398353 ave 398353 max 398353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398353 Ave neighs/atom = 99.5883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967386672979, Press = -0.661649098039771 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13891.342 -13891.342 -14023.449 -14023.449 255.5701 255.5701 47762.843 47762.843 1465.8278 1465.8278 71000 -13897.535 -13897.535 -14027.618 -14027.618 251.65359 251.65359 47762.427 47762.427 1013.7518 1013.7518 Loop time of 59.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.633 hours/ns, 16.700 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.415 | 59.415 | 59.415 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24166 | 0.24166 | 0.24166 | 0.0 | 0.40 Other | | 0.04107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398390 ave 398390 max 398390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398390 Ave neighs/atom = 99.5975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986546576901, Press = -0.677308457859833 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13897.535 -13897.535 -14027.618 -14027.618 251.65359 251.65359 47762.427 47762.427 1013.7518 1013.7518 72000 -13893.472 -13893.472 -14027.206 -14027.206 258.71681 258.71681 47748.305 47748.305 1510.5632 1510.5632 Loop time of 62.5026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.362 hours/ns, 15.999 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.928 | 61.928 | 61.928 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052267 | 0.052267 | 0.052267 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46104 | 0.46104 | 0.46104 | 0.0 | 0.74 Other | | 0.06155 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398367 ave 398367 max 398367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398367 Ave neighs/atom = 99.5918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998864777918, Press = -1.20441427412232 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13893.472 -13893.472 -14027.206 -14027.206 258.71681 258.71681 47748.305 47748.305 1510.5632 1510.5632 73000 -13898.571 -13898.571 -14028.629 -14028.629 251.60658 251.60658 47744.199 47744.199 1430.0882 1430.0882 Loop time of 59.2053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.446 hours/ns, 16.890 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.789 | 58.789 | 58.789 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082073 | 0.082073 | 0.082073 | 0.0 | 0.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.29257 | 0.29257 | 0.29257 | 0.0 | 0.49 Other | | 0.04131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398485 ave 398485 max 398485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398485 Ave neighs/atom = 99.6213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013875746066, Press = -1.06307769534602 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13898.571 -13898.571 -14028.629 -14028.629 251.60658 251.60658 47744.199 47744.199 1430.0882 1430.0882 74000 -13894.621 -13894.621 -14027.485 -14027.485 257.03338 257.03338 47794.15 47794.15 181.20467 181.20467 Loop time of 61.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.131 hours/ns, 16.215 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.293 | 61.293 | 61.293 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092055 | 0.092055 | 0.092055 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24536 | 0.24536 | 0.24536 | 0.0 | 0.40 Other | | 0.04127 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398435 ave 398435 max 398435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398435 Ave neighs/atom = 99.6088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.034382898454, Press = -1.07965453386433 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13894.621 -13894.621 -14027.485 -14027.485 257.03338 257.03338 47794.15 47794.15 181.20467 181.20467 75000 -13900.352 -13900.352 -14028.152 -14028.152 247.23901 247.23901 47784.365 47784.365 280.17581 280.17581 Loop time of 61.8691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.186 hours/ns, 16.163 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.342 | 61.342 | 61.342 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092627 | 0.092627 | 0.092627 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41346 | 0.41346 | 0.41346 | 0.0 | 0.67 Other | | 0.02138 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398251 ave 398251 max 398251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398251 Ave neighs/atom = 99.5627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.025588439959, Press = -0.886016309096278 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13900.352 -13900.352 -14028.152 -14028.152 247.23901 247.23901 47784.365 47784.365 280.17581 280.17581 76000 -13894.804 -13894.804 -14025.412 -14025.412 252.67107 252.67107 47814.917 47814.917 -305.08302 -305.08302 Loop time of 61.3592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.044 hours/ns, 16.297 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.829 | 60.829 | 60.829 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33654 | 0.33654 | 0.33654 | 0.0 | 0.55 Other | | 0.04129 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398384 ave 398384 max 398384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398384 Ave neighs/atom = 99.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010493560487, Press = -0.750761412954667 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13894.804 -13894.804 -14025.412 -14025.412 252.67107 252.67107 47814.917 47814.917 -305.08302 -305.08302 77000 -13902.276 -13902.276 -14028.421 -14028.421 244.03679 244.03679 47814.666 47814.666 -722.02469 -722.02469 Loop time of 61.669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.130 hours/ns, 16.216 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.266 | 61.266 | 61.266 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071831 | 0.071831 | 0.071831 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30996 | 0.30996 | 0.30996 | 0.0 | 0.50 Other | | 0.02119 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398146 ave 398146 max 398146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398146 Ave neighs/atom = 99.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996000597907, Press = -0.748212572817262 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13902.276 -13902.276 -14028.421 -14028.421 244.03679 244.03679 47814.666 47814.666 -722.02469 -722.02469 78000 -13895.615 -13895.615 -14026.64 -14026.64 253.47643 253.47643 47861.293 47861.293 -1756.7386 -1756.7386 Loop time of 63.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.582 hours/ns, 15.799 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.84 | 62.84 | 62.84 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09225 | 0.09225 | 0.09225 | 0.0 | 0.15 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.32237 | 0.32237 | 0.32237 | 0.0 | 0.51 Other | | 0.04133 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398073 ave 398073 max 398073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398073 Ave neighs/atom = 99.5182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001076480947, Press = -0.762700153230478 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13895.615 -13895.615 -14026.64 -14026.64 253.47643 253.47643 47861.293 47861.293 -1756.7386 -1756.7386 79000 -13893.917 -13893.917 -14025.711 -14025.711 254.96419 254.96419 47868.89 47868.89 -1875.0235 -1875.0235 Loop time of 61.6512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.125 hours/ns, 16.220 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.304 | 61.304 | 61.304 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072448 | 0.072448 | 0.072448 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25346 | 0.25346 | 0.25346 | 0.0 | 0.41 Other | | 0.02151 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397975 ave 397975 max 397975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397975 Ave neighs/atom = 99.4938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010541301571, Press = -0.678885968797911 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13893.917 -13893.917 -14025.711 -14025.711 254.96419 254.96419 47868.89 47868.89 -1875.0235 -1875.0235 80000 -13898.115 -13898.115 -14026.463 -14026.463 248.29772 248.29772 47906.002 47906.002 -3105.5086 -3105.5086 Loop time of 62.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.338 hours/ns, 16.021 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.78 | 61.78 | 61.78 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072432 | 0.072432 | 0.072432 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52289 | 0.52289 | 0.52289 | 0.0 | 0.84 Other | | 0.0414 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397906 ave 397906 max 397906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397906 Ave neighs/atom = 99.4765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.031816079266, Press = -0.736140194277091 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13898.115 -13898.115 -14026.463 -14026.463 248.29772 248.29772 47906.002 47906.002 -3105.5086 -3105.5086 81000 -13896.702 -13896.702 -14026.737 -14026.737 251.56183 251.56183 47853.866 47853.866 -1586.6021 -1586.6021 Loop time of 63.4929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.637 hours/ns, 15.750 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.927 | 62.927 | 62.927 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41199 | 0.41199 | 0.41199 | 0.0 | 0.65 Other | | 0.02105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397850 ave 397850 max 397850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397850 Ave neighs/atom = 99.4625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022270676123, Press = -0.392578235788546 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13896.702 -13896.702 -14026.737 -14026.737 251.56183 251.56183 47853.866 47853.866 -1586.6021 -1586.6021 82000 -13899.277 -13899.277 -14027.214 -14027.214 247.50216 247.50216 47817.28 47817.28 -670.68012 -670.68012 Loop time of 62.0386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.233 hours/ns, 16.119 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.524 | 61.524 | 61.524 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28123 | 0.28123 | 0.28123 | 0.0 | 0.45 Other | | 0.101 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398025 ave 398025 max 398025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398025 Ave neighs/atom = 99.5062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.020480531884, Press = -0.46521907249344 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13899.277 -13899.277 -14027.214 -14027.214 247.50216 247.50216 47817.28 47817.28 -670.68012 -670.68012 83000 -13895.158 -13895.158 -14027.044 -14027.044 255.14265 255.14265 47838.198 47838.198 -1178.6826 -1178.6826 Loop time of 62.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.448 hours/ns, 15.920 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.288 | 62.288 | 62.288 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11854 | 0.11854 | 0.11854 | 0.0 | 0.19 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.3655 | 0.3655 | 0.3655 | 0.0 | 0.58 Other | | 0.04106 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398052 ave 398052 max 398052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398052 Ave neighs/atom = 99.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001520324712, Press = -0.464536677521286 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13895.158 -13895.158 -14027.044 -14027.044 255.14265 255.14265 47838.198 47838.198 -1178.6826 -1178.6826 84000 -13898.309 -13898.309 -14029.578 -14029.578 253.94822 253.94822 47827.783 47827.783 -1102.6768 -1102.6768 Loop time of 64.4737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.909 hours/ns, 15.510 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.038 | 64.038 | 64.038 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072136 | 0.072136 | 0.072136 | 0.0 | 0.11 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32235 | 0.32235 | 0.32235 | 0.0 | 0.50 Other | | 0.04113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397940 ave 397940 max 397940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397940 Ave neighs/atom = 99.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.991212978525, Press = -0.522915173842167 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13898.309 -13898.309 -14029.578 -14029.578 253.94822 253.94822 47827.783 47827.783 -1102.6768 -1102.6768 85000 -13894.841 -13894.841 -14027.002 -14027.002 255.67556 255.67556 47877.002 47877.002 -2266.7935 -2266.7935 Loop time of 61.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.193 hours/ns, 16.156 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.419 | 61.419 | 61.419 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.18 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.34195 | 0.34195 | 0.34195 | 0.0 | 0.55 Other | | 0.02123 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398139 ave 398139 max 398139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398139 Ave neighs/atom = 99.5348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.993822935466, Press = -0.728815713828305 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13894.841 -13894.841 -14027.002 -14027.002 255.67556 255.67556 47877.002 47877.002 -2266.7935 -2266.7935 86000 -13895.488 -13895.488 -14025.185 -14025.185 250.90715 250.90715 47894.116 47894.116 -2687.3825 -2687.3825 Loop time of 60.8671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.908 hours/ns, 16.429 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.26 | 60.26 | 60.26 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20326 | 0.20326 | 0.20326 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38247 | 0.38247 | 0.38247 | 0.0 | 0.63 Other | | 0.02135 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397938 ave 397938 max 397938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397938 Ave neighs/atom = 99.4845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.97417905971, Press = -0.793211640640226 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13895.488 -13895.488 -14025.185 -14025.185 250.90715 250.90715 47894.116 47894.116 -2687.3825 -2687.3825 87000 -13900.396 -13900.396 -14028.699 -14028.699 248.21139 248.21139 47829.545 47829.545 -1155.2578 -1155.2578 Loop time of 57.5081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.974 hours/ns, 17.389 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.952 | 56.952 | 56.952 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13267 | 0.13267 | 0.13267 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38239 | 0.38239 | 0.38239 | 0.0 | 0.66 Other | | 0.04136 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397728 ave 397728 max 397728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397728 Ave neighs/atom = 99.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972997651025, Press = -0.580876802527227 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13900.396 -13900.396 -14028.699 -14028.699 248.21139 248.21139 47829.545 47829.545 -1155.2578 -1155.2578 88000 -13895.822 -13895.822 -14024.676 -14024.676 249.27598 249.27598 47833.462 47833.462 -807.08725 -807.08725 Loop time of 61.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.168 hours/ns, 16.180 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.331 | 61.331 | 61.331 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092681 | 0.092681 | 0.092681 | 0.0 | 0.15 Output | 0.007086 | 0.007086 | 0.007086 | 0.0 | 0.01 Modify | 0.35188 | 0.35188 | 0.35188 | 0.0 | 0.57 Other | | 0.02134 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398205 ave 398205 max 398205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398205 Ave neighs/atom = 99.5512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952007298747, Press = -0.378869603139057 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13895.822 -13895.822 -14024.676 -14024.676 249.27598 249.27598 47833.462 47833.462 -807.08725 -807.08725 89000 -13900.923 -13900.923 -14029.079 -14029.079 247.9257 247.9257 47829.341 47829.341 -1156.5191 -1156.5191 Loop time of 62.8812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.467 hours/ns, 15.903 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.353 | 62.353 | 62.353 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092324 | 0.092324 | 0.092324 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39484 | 0.39484 | 0.39484 | 0.0 | 0.63 Other | | 0.04123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398084 ave 398084 max 398084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398084 Ave neighs/atom = 99.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948493818796, Press = -0.287837515118233 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13900.923 -13900.923 -14029.079 -14029.079 247.9257 247.9257 47829.341 47829.341 -1156.5191 -1156.5191 90000 -13893.097 -13893.097 -14024.791 -14024.791 254.77166 254.77166 47873.24 47873.24 -1981.2593 -1981.2593 Loop time of 59.3674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.491 hours/ns, 16.844 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.923 | 58.923 | 58.923 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27823 | 0.27823 | 0.27823 | 0.0 | 0.47 Other | | 0.03373 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398168 ave 398168 max 398168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398168 Ave neighs/atom = 99.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934958939509, Press = -0.283753509762721 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13893.097 -13893.097 -14024.791 -14024.791 254.77166 254.77166 47873.24 47873.24 -1981.2593 -1981.2593 91000 -13897.124 -13897.124 -14026.578 -14026.578 250.43685 250.43685 47872.726 47872.726 -2181.0799 -2181.0799 Loop time of 57.884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.079 hours/ns, 17.276 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.405 | 57.405 | 57.405 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17217 | 0.17217 | 0.17217 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24518 | 0.24518 | 0.24518 | 0.0 | 0.42 Other | | 0.0613 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397774 ave 397774 max 397774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397774 Ave neighs/atom = 99.4435 Neighbor list builds = 0 Dangerous builds = 0 47798.9910325517 LAMMPS calculation completed