LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 66167.2499448559 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.25 66167.25 2779.9252 2779.9252 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 Loop time of 86.1809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.939 hours/ns, 11.604 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.925 | 85.925 | 85.925 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038584 | 0.038584 | 0.038584 | 0.0 | 0.04 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.19885 | 0.19885 | 0.19885 | 0.0 | 0.23 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31245 218.31245 Loop time of 86.9189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.144 hours/ns, 11.505 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.646 | 86.646 | 86.646 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.19439 | 0.19439 | 0.19439 | 0.0 | 0.22 Other | | 0.03913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277944.0 ave 277944 max 277944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277944 Ave neighs/atom = 69.486000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31245 218.31245 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99509 222.99509 Loop time of 87.3074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.252 hours/ns, 11.454 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.069 | 87.069 | 87.069 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039361 | 0.039361 | 0.039361 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.17967 | 0.17967 | 0.17967 | 0.0 | 0.21 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280600.0 ave 280600 max 280600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280600 Ave neighs/atom = 70.150000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99509 222.99509 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21553 -234.21553 Loop time of 84.7722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.548 hours/ns, 11.796 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.477 | 84.477 | 84.477 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078453 | 0.078453 | 0.078453 | 0.0 | 0.09 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.19832 | 0.19832 | 0.19832 | 0.0 | 0.23 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279128.0 ave 279128 max 279128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279128 Ave neighs/atom = 69.782000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21553 -234.21553 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83331 336.83331 67526.848 67526.848 43.342877 43.342877 Loop time of 87.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.168 hours/ns, 11.494 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.704 | 86.704 | 86.704 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058907 | 0.058907 | 0.058907 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20288 | 0.20288 | 0.20288 | 0.0 | 0.23 Other | | 0.03903 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279716.0 ave 279716 max 279716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279716 Ave neighs/atom = 69.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.076764452348, Press = -155.577772305451 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83331 336.83331 67526.848 67526.848 43.342877 43.342877 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00232 -412.00232 Loop time of 88.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.473 hours/ns, 11.350 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 | 87.761 | 87.761 | 87.761 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099217 | 0.099217 | 0.099217 | 0.0 | 0.11 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18305 | 0.18305 | 0.18305 | 0.0 | 0.21 Other | | 0.05878 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279662.0 ave 279662 max 279662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279662 Ave neighs/atom = 69.915500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721096295777, Press = 14.860961632582 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00232 -412.00232 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.45281 332.45281 67451.203 67451.203 832.23778 832.23778 Loop time of 86.4944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.026 hours/ns, 11.561 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.2 | 86.2 | 86.2 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039078 | 0.039078 | 0.039078 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.21244 | 0.21244 | 0.21244 | 0.0 | 0.25 Other | | 0.04304 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279358.0 ave 279358 max 279358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279358 Ave neighs/atom = 69.839500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207204835697, Press = -20.0077084531138 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.45281 332.45281 67451.203 67451.203 832.23778 832.23778 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0263 -1389.0263 Loop time of 82.4504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.903 hours/ns, 12.128 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.223 | 82.223 | 82.223 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 0.05 Output | 6.36e-05 | 6.36e-05 | 6.36e-05 | 0.0 | 0.00 Modify | 0.16927 | 0.16927 | 0.16927 | 0.0 | 0.21 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280514.0 ave 280514 max 280514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280514 Ave neighs/atom = 70.128500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932388222829, Press = 6.96142285642921 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0263 -1389.0263 9000 -13091.531 -13091.531 -13261.172 -13261.172 328.18288 328.18288 67428.825 67428.825 954.72905 954.72905 Loop time of 84.2174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.394 hours/ns, 11.874 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.997 | 83.997 | 83.997 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038603 | 0.038603 | 0.038603 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.19 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278096.0 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 69.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691169882077, Press = -1.6476169075295 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13091.531 -13091.531 -13261.172 -13261.172 328.18288 328.18288 67428.825 67428.825 954.72905 954.72905 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.1552 334.1552 67589.821 67589.821 -722.64757 -722.64757 Loop time of 86.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.953 hours/ns, 11.597 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.937 | 85.937 | 85.937 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069241 | 0.069241 | 0.069241 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20566 | 0.20566 | 0.20566 | 0.0 | 0.24 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280390.0 ave 280390 max 280390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280390 Ave neighs/atom = 70.097500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.429301139871, Press = -1.63277835103333 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.1552 334.1552 67589.821 67589.821 -722.64757 -722.64757 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8094 566.8094 Loop time of 84.6983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.527 hours/ns, 11.807 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.424 | 84.424 | 84.424 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038566 | 0.038566 | 0.038566 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.21729 | 0.21729 | 0.21729 | 0.0 | 0.26 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279172.0 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.409156854441, Press = 1.39601328394247 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8094 566.8094 12000 -13087.222 -13087.222 -13259.121 -13259.121 332.55076 332.55076 67574.858 67574.858 -420.90115 -420.90115 Loop time of 78.7794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.883 hours/ns, 12.694 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.559 | 78.559 | 78.559 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.05 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.21 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280244.0 ave 280244 max 280244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280244 Ave neighs/atom = 70.061000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.171938319142, Press = -3.21810151271195 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13087.222 -13087.222 -13259.121 -13259.121 332.55076 332.55076 67574.858 67574.858 -420.90115 -420.90115 13000 -13089.219 -13089.219 -13262.85 -13262.85 335.90106 335.90106 67490.851 67490.851 256.56159 256.56159 Loop time of 78.3061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.752 hours/ns, 12.770 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.085 | 78.085 | 78.085 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03869 | 0.03869 | 0.03869 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.21 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279318.0 ave 279318 max 279318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279318 Ave neighs/atom = 69.829500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.233505502133, Press = 4.84645267034087 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13089.219 -13089.219 -13262.85 -13262.85 335.90106 335.90106 67490.851 67490.851 256.56159 256.56159 14000 -13086.705 -13086.705 -13259.71 -13259.71 334.68946 334.68946 67534.623 67534.623 -34.333769 -34.333769 Loop time of 81.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.751 hours/ns, 12.210 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.639 | 81.639 | 81.639 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039521 | 0.039521 | 0.039521 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.20512 | 0.20512 | 0.20512 | 0.0 | 0.25 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279930.0 ave 279930 max 279930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279930 Ave neighs/atom = 69.982500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.168121559808, Press = -6.88489275653572 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13086.705 -13086.705 -13259.71 -13259.71 334.68946 334.68946 67534.623 67534.623 -34.333769 -34.333769 15000 -13091.208 -13091.208 -13258.398 -13258.398 323.44105 323.44105 67578.093 67578.093 -589.10699 -589.10699 Loop time of 78.5711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.825 hours/ns, 12.727 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.309 | 78.309 | 78.309 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.2041 | 0.2041 | 0.2041 | 0.0 | 0.26 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279866.0 ave 279866 max 279866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279866 Ave neighs/atom = 69.966500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.262927212486, Press = 2.90772012719326 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13091.208 -13091.208 -13258.398 -13258.398 323.44105 323.44105 67578.093 67578.093 -589.10699 -589.10699 16000 -13084.306 -13084.306 -13260.263 -13260.263 340.40085 340.40085 67482.39 67482.39 557.23776 557.23776 Loop time of 77.1669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.435 hours/ns, 12.959 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.925 | 76.925 | 76.925 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039052 | 0.039052 | 0.039052 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18433 | 0.18433 | 0.18433 | 0.0 | 0.24 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279172.0 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.251091224543, Press = -0.838711498116884 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13084.306 -13084.306 -13260.263 -13260.263 340.40085 340.40085 67482.39 67482.39 557.23776 557.23776 17000 -13091.93 -13091.93 -13262.393 -13262.393 329.77188 329.77188 67587.526 67587.526 -846.9836 -846.9836 Loop time of 76.2724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.187 hours/ns, 13.111 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.042 | 76.042 | 76.042 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040129 | 0.040129 | 0.040129 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.17069 | 0.17069 | 0.17069 | 0.0 | 0.22 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280254.0 ave 280254 max 280254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280254 Ave neighs/atom = 70.063500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.156460258531, Press = 0.152757353306051 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13091.93 -13091.93 -13262.393 -13262.393 329.77188 329.77188 67587.526 67587.526 -846.9836 -846.9836 18000 -13086.45 -13086.45 -13260.154 -13260.154 336.04142 336.04142 67465.102 67465.102 708.19493 708.19493 Loop time of 76.9972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.388 hours/ns, 12.987 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.706 | 76.706 | 76.706 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079131 | 0.079131 | 0.079131 | 0.0 | 0.10 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.19356 | 0.19356 | 0.19356 | 0.0 | 0.25 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279310.0 ave 279310 max 279310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279310 Ave neighs/atom = 69.827500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.183317213921, Press = 0.700686987578062 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13086.45 -13086.45 -13260.154 -13260.154 336.04142 336.04142 67465.102 67465.102 708.19493 708.19493 19000 -13093.38 -13093.38 -13263.823 -13263.823 329.73215 329.73215 67580.088 67580.088 -908.85758 -908.85758 Loop time of 78.1604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.711 hours/ns, 12.794 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.94 | 77.94 | 77.94 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280432.0 ave 280432 max 280432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280432 Ave neighs/atom = 70.108000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.069594090266, Press = -2.11228097529882 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13093.38 -13093.38 -13263.823 -13263.823 329.73215 329.73215 67580.088 67580.088 -908.85758 -908.85758 20000 -13084.82 -13084.82 -13257.963 -13257.963 334.95868 334.95868 67491.351 67491.351 536.75742 536.75742 Loop time of 80.4035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.334 hours/ns, 12.437 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.143 | 80.143 | 80.143 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058501 | 0.058501 | 0.058501 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18276 | 0.18276 | 0.18276 | 0.0 | 0.23 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279434.0 ave 279434 max 279434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279434 Ave neighs/atom = 69.858500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.108698723249, Press = 4.53833634708192 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13084.82 -13084.82 -13257.963 -13257.963 334.95868 334.95868 67491.351 67491.351 536.75742 536.75742 21000 -13085.666 -13085.666 -13259.76 -13259.76 336.79657 336.79657 67521.387 67521.387 176.49372 176.49372 Loop time of 81.47 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.631 hours/ns, 12.274 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.164 | 81.164 | 81.164 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075887 | 0.075887 | 0.075887 | 0.0 | 0.09 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.21145 | 0.21145 | 0.21145 | 0.0 | 0.26 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280072.0 ave 280072 max 280072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280072 Ave neighs/atom = 70.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.089440046855, Press = -1.76671461185736 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13085.666 -13085.666 -13259.76 -13259.76 336.79657 336.79657 67521.387 67521.387 176.49372 176.49372 22000 -13082.098 -13082.098 -13259.745 -13259.745 343.67045 343.67045 67596.878 67596.878 -674.22892 -674.22892 Loop time of 78.8523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.611 | 78.611 | 78.611 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 0.23 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279848.0 ave 279848 max 279848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279848 Ave neighs/atom = 69.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.216511965648, Press = 0.622285717053305 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13082.098 -13082.098 -13259.745 -13259.745 343.67045 343.67045 67596.878 67596.878 -674.22892 -674.22892 23000 -13090.015 -13090.015 -13261.907 -13261.907 332.53591 332.53591 67488.835 67488.835 293.19195 293.19195 Loop time of 78.186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.718 hours/ns, 12.790 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.924 | 77.924 | 77.924 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079102 | 0.079102 | 0.079102 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16365 | 0.16365 | 0.16365 | 0.0 | 0.21 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279218.0 ave 279218 max 279218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279218 Ave neighs/atom = 69.804500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.317985280262, Press = -0.397811331061509 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13090.015 -13090.015 -13261.907 -13261.907 332.53591 332.53591 67488.835 67488.835 293.19195 293.19195 24000 -13082.891 -13082.891 -13259.016 -13259.016 340.72564 340.72564 67593.192 67593.192 -588.47528 -588.47528 Loop time of 76.0999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.139 hours/ns, 13.141 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.86 | 75.86 | 75.86 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058731 | 0.058731 | 0.058731 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.21 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280044.0 ave 280044 max 280044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280044 Ave neighs/atom = 70.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.484341857104, Press = 0.318174370006721 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13082.891 -13082.891 -13259.016 -13259.016 340.72564 340.72564 67593.192 67593.192 -588.47528 -588.47528 25000 -13088.626 -13088.626 -13260.256 -13260.256 332.03025 332.03025 67414.332 67414.332 1225.4682 1225.4682 Loop time of 79.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.193 hours/ns, 12.516 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.633 | 79.633 | 79.633 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03891 | 0.03891 | 0.03891 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20453 | 0.20453 | 0.20453 | 0.0 | 0.26 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279276.0 ave 279276 max 279276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279276 Ave neighs/atom = 69.819000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570563174695, Press = -0.461935304747952 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13088.626 -13088.626 -13260.256 -13260.256 332.03025 332.03025 67414.332 67414.332 1225.4682 1225.4682 26000 -13083.028 -13083.028 -13256.297 -13256.297 335.20116 335.20116 67652.58 67652.58 -1176.4968 -1176.4968 Loop time of 75.248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.902 hours/ns, 13.289 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.026 | 75.026 | 75.026 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.22 Other | | 0.01885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280386.0 ave 280386 max 280386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280386 Ave neighs/atom = 70.096500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.632160071006, Press = 0.0692146043503875 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13083.028 -13083.028 -13256.297 -13256.297 335.20116 335.20116 67652.58 67652.58 -1176.4968 -1176.4968 27000 -13087.8 -13087.8 -13258.213 -13258.213 329.67702 329.67702 67443.903 67443.903 1104.409 1104.409 Loop time of 76.2364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.177 hours/ns, 13.117 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.017 | 76.017 | 76.017 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.21 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278464.0 ave 278464 max 278464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278464 Ave neighs/atom = 69.616000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700927037442, Press = 0.809772328268192 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13087.8 -13087.8 -13258.213 -13258.213 329.67702 329.67702 67443.903 67443.903 1104.409 1104.409 28000 -13080.346 -13080.346 -13255.883 -13255.883 339.58901 339.58901 67625.954 67625.954 -762.29895 -762.29895 Loop time of 74.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.794 hours/ns, 13.359 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.588 | 74.588 | 74.588 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039204 | 0.039204 | 0.039204 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.20803 | 0.20803 | 0.20803 | 0.0 | 0.28 Other | | 0.02173 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280558.0 ave 280558 max 280558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280558 Ave neighs/atom = 70.139500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789188965474, Press = -0.706548200991051 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13080.346 -13080.346 -13255.883 -13255.883 339.58901 339.58901 67625.954 67625.954 -762.29895 -762.29895 29000 -13091.366 -13091.366 -13264.132 -13264.132 334.22865 334.22865 67478.54 67478.54 295.29527 295.29527 Loop time of 75.6884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.025 hours/ns, 13.212 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.441 | 75.441 | 75.441 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039158 | 0.039158 | 0.039158 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18905 | 0.18905 | 0.18905 | 0.0 | 0.25 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278754.0 ave 278754 max 278754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278754 Ave neighs/atom = 69.688500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860927097787, Press = 0.661974480467041 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13091.366 -13091.366 -13264.132 -13264.132 334.22865 334.22865 67478.54 67478.54 295.29527 295.29527 30000 -13084.732 -13084.732 -13258.266 -13258.266 335.71356 335.71356 67546.649 67546.649 -85.865955 -85.865955 Loop time of 77.7629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.601 hours/ns, 12.860 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.533 | 77.533 | 77.533 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 0.05 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.16997 | 0.16997 | 0.16997 | 0.0 | 0.22 Other | | 0.02081 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280146.0 ave 280146 max 280146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280146 Ave neighs/atom = 70.036500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810375014966, Press = -0.811899349057849 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13084.732 -13084.732 -13258.266 -13258.266 335.71356 335.71356 67546.649 67546.649 -85.865955 -85.865955 31000 -13089.994 -13089.994 -13259.593 -13259.593 328.10094 328.10094 67547.79 67547.79 -183.17346 -183.17346 Loop time of 78.5988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.833 hours/ns, 12.723 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.376 | 78.376 | 78.376 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.21 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279266.0 ave 279266 max 279266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279266 Ave neighs/atom = 69.816500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793791299871, Press = 0.392446117753425 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13089.994 -13089.994 -13259.593 -13259.593 328.10094 328.10094 67547.79 67547.79 -183.17346 -183.17346 32000 -13084.325 -13084.325 -13259.144 -13259.144 338.19902 338.19902 67496.677 67496.677 468.39517 468.39517 Loop time of 80.3065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.307 hours/ns, 12.452 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.086 | 80.086 | 80.086 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.20 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279694.0 ave 279694 max 279694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279694 Ave neighs/atom = 69.923500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791827458196, Press = -0.61424571542349 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13084.325 -13084.325 -13259.144 -13259.144 338.19902 338.19902 67496.677 67496.677 468.39517 468.39517 33000 -13090.046 -13090.046 -13259.559 -13259.559 327.93562 327.93562 67673.813 67673.813 -1620.2177 -1620.2177 Loop time of 77.5481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.541 hours/ns, 12.895 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.307 | 77.307 | 77.307 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 0.24 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280024.0 ave 280024 max 280024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280024 Ave neighs/atom = 70.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812363744702, Press = 0.444080899469866 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13090.046 -13090.046 -13259.559 -13259.559 327.93562 327.93562 67673.813 67673.813 -1620.2177 -1620.2177 34000 -13080.608 -13080.608 -13256.363 -13256.363 340.01177 340.01177 67407.437 67407.437 1714.5841 1714.5841 Loop time of 78.2197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.728 hours/ns, 12.784 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.939 | 77.939 | 77.939 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03867 | 0.03867 | 0.03867 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 0.29 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278454.0 ave 278454 max 278454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278454 Ave neighs/atom = 69.613500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860916638612, Press = 0.195144975702336 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13080.608 -13080.608 -13256.363 -13256.363 340.01177 340.01177 67407.437 67407.437 1714.5841 1714.5841 35000 -13089.311 -13089.311 -13260.023 -13260.023 330.25234 330.25234 67574.965 67574.965 -564.67953 -564.67953 Loop time of 79.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.971 hours/ns, 12.643 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.804 | 78.804 | 78.804 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058931 | 0.058931 | 0.058931 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21351 | 0.21351 | 0.21351 | 0.0 | 0.27 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280418.0 ave 280418 max 280418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280418 Ave neighs/atom = 70.104500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891567228696, Press = -0.534754386429636 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13089.311 -13089.311 -13260.023 -13260.023 330.25234 330.25234 67574.965 67574.965 -564.67953 -564.67953 36000 -13081.305 -13081.305 -13254.933 -13254.933 335.89501 335.89501 67519.569 67519.569 502.98227 502.98227 Loop time of 78.9264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.924 hours/ns, 12.670 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.666 | 78.666 | 78.666 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20318 | 0.20318 | 0.20318 | 0.0 | 0.26 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279164.0 ave 279164 max 279164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279164 Ave neighs/atom = 69.791000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914852151722, Press = 0.603721209312692 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13081.305 -13081.305 -13254.933 -13254.933 335.89501 335.89501 67519.569 67519.569 502.98227 502.98227 37000 -13089.641 -13089.641 -13259.133 -13259.133 327.89222 327.89222 67532.149 67532.149 -3.7526156 -3.7526156 Loop time of 77.8417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.623 hours/ns, 12.847 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.615 | 77.615 | 77.615 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041453 | 0.041453 | 0.041453 | 0.0 | 0.05 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16625 | 0.16625 | 0.16625 | 0.0 | 0.21 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279370.0 ave 279370 max 279370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279370 Ave neighs/atom = 69.842500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992544499959, Press = -0.55373639234201 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13089.641 -13089.641 -13259.133 -13259.133 327.89222 327.89222 67532.149 67532.149 -3.7526156 -3.7526156 38000 -13088.81 -13088.81 -13261.154 -13261.154 333.40929 333.40929 67532.919 67532.919 -83.817864 -83.817864 Loop time of 79.8071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.169 hours/ns, 12.530 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.506 | 79.506 | 79.506 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07861 | 0.07861 | 0.07861 | 0.0 | 0.10 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.20389 | 0.20389 | 0.20389 | 0.0 | 0.26 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279708.0 ave 279708 max 279708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279708 Ave neighs/atom = 69.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001838486948, Press = 0.919563379830159 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13088.81 -13088.81 -13261.154 -13261.154 333.40929 333.40929 67532.919 67532.919 -83.817864 -83.817864 39000 -13084.967 -13084.967 -13255.85 -13255.85 330.58593 330.58593 67519.376 67519.376 374.63453 374.63453 Loop time of 79.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.133 hours/ns, 12.551 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.383 | 79.383 | 79.383 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038576 | 0.038576 | 0.038576 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.21698 | 0.21698 | 0.21698 | 0.0 | 0.27 Other | | 0.03878 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279804.0 ave 279804 max 279804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279804 Ave neighs/atom = 69.951000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954195683088, Press = -1.26462717951827 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13084.967 -13084.967 -13255.85 -13255.85 330.58593 330.58593 67519.376 67519.376 374.63453 374.63453 40000 -13088.272 -13088.272 -13261.262 -13261.262 334.66012 334.66012 67592.817 67592.817 -792.25986 -792.25986 Loop time of 78.8971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.916 hours/ns, 12.675 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.636 | 78.636 | 78.636 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.20282 | 0.20282 | 0.20282 | 0.0 | 0.26 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279694.0 ave 279694 max 279694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279694 Ave neighs/atom = 69.923500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944880263066, Press = 0.970802006549662 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13088.272 -13088.272 -13261.262 -13261.262 334.66012 334.66012 67592.817 67592.817 -792.25986 -792.25986 41000 -13080.938 -13080.938 -13254.618 -13254.618 335.99527 335.99527 67498.062 67498.062 778.58301 778.58301 Loop time of 79.045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.957 hours/ns, 12.651 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.803 | 78.803 | 78.803 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03886 | 0.03886 | 0.03886 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.18418 | 0.18418 | 0.18418 | 0.0 | 0.23 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279040.0 ave 279040 max 279040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279040 Ave n70.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897446732196, Press = 1.00669841945452 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13150.571 -13150.571 -13291.464 -13291.464 272.56739 272.56739 67343.853 67343.853 -695.52234 -695.52234 42000 -13153.09 -13153.09 -13295.561 -13295.561 275.62147 275.62147 67356.008 67356.008 -1054.0518 -1054.0518 Loop time of 77.8053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.613 hours/ns, 12.853 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.537 | 77.537 | 77.537 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038689 | 0.038689 | 0.038689 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21131 | 0.21131 | 0.21131 | 0.0 | 0.27 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282882.0 ave 282882 max 282882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282882 Ave neighs/atom = 70.720500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85450132296, Press = 0.716434962325808 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13153.09 -13153.09 -13295.561 -13295.561 275.62147 275.62147 67356.008 67356.008 -1054.0518 -1054.0518 43000 -13154.971 -13154.971 -13291.572 -13291.572 264.26378 264.26378 67401.188 67401.188 -1417.4489 -1417.4489 Loop time of 75.2038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.890 hours/ns, 13.297 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.873 | 74.873 | 74.873 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03873 | 0.03873 | 0.03873 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.25328 | 0.25328 | 0.25328 | 0.0 | 0.34 Other | | 0.03883 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283222.0 ave 283222 max 283222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283222 Ave neighs/atom = 70.805500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844174202802, Press = 0.135325543408666 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13154.971 -13154.971 -13291.572 -13291.572 264.26378 264.26378 67401.188 67401.188 -1417.4489 -1417.4489 44000 5 44000 -13133.921 -13133.921 -13285.082 -13285.082 292.43009 292.43009 67273.651 67273.651 746.37674 746.37674 Loop time of 71.7994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.944 hours/ns, 13.928 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.579 | 71.579 | 71.579 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.23 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283028.0 ave 283028 max 283028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283028 Ave neighs/atom = 70.757000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856005490365, Press = -0.344332555898433 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13133.921 -13133.921 -13285.082 -13285.082 292.43009 292.43009 67273.651 67273.651 746.37674 746.37674 45000 -13129.288 -13129.288 -13282.767 -13282.767 296.91602 296.91602 67336.969 67336.969 224.39557 224.39557 Loop time of 73.3868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.385 hours/ns, 13.626 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.101 | 73.101 | 73.101 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.20806 | 0.20806 | 0.20806 | 0.0 | 0.28 Other | | 0.03868 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283284.0 ave 283284 max 283284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283284 Ave neighs/atom = 70.821000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822237076439, Press = -0.861001658980005 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13129.288 -13129.288 -13282.767 -13282.767 296.91602 296.91602 67336.969 67336.969 224.39557 224.39557 46000 -13134.661 -13134.661 -13284.948 -13284.948 290.73992 290.73992 67392.003 67392.003 -601.4015 -601.4015 Loop time of 73.1241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.312 hours/ns, 13.675 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.902 | 72.902 | 72.902 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.16458 | 0.16458 | 0.16458 | 0.0 | 0.23 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282404.0 ave 282404 max 282404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282404 Ave neighs/atom = 70.601000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813172299511, Press = -0.862157128605517 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13134.661 -13134.661 -13284.948 -13284.948 290.73992 290.73992 67392.003 67392.003 -601.4015 -601.4015 47000 -13127.923 -13127.923 -13280.3 -13280.3 294.78391 294.78391 67447.095 67447.095 -839.00686 -839.00686 Loop time of 72.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.251 hours/ns, 13.717 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.66 | 72.66 | 72.66 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039126 | 0.039126 | 0.039126 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18453 | 0.18453 | 0.18453 | 0.0 | 0.25 Other | | 0.01882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282314.0 ave 282314 max 282314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282314 Ave neighs/atom = 70.578500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800372109705, Press = -0.388708021691871 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13127.923 -13127.923 -13280.3 -13280.3 294.78391 294.78391 67447.095 67447.095 -839.00686 -839.00686 48000 -13128.102 -13128.102 -13279.345 -13279.345 292.58949 292.58949 67469.897 67469.897 -1103.1455 -1103.1455 Loop time of 72.3605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.100 hours/ns, 13.820 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.118 | 72.118 | 72.118 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.23 Other | | 0.03905 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281324.0 ave 281324 max 281324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281324 Ave neighs/atom = 70.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818952521644, Press = 0.382676272996486 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13128.102 -13128.102 -13279.345 -13279.345 292.58949 292.58949 67469.897 67469.897 -1103.1455 -1103.1455 49000 -13127.659 -13127.659 -13281.062 -13281.062 296.76781 296.76781 67408.816 67408.816 -493.90047 -493.90047 Loop time of 71.552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.876 hours/ns, 13.976 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.301 | 71.301 | 71.301 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038484 | 0.038484 | 0.038484 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19339 | 0.19339 | 0.19339 | 0.0 | 0.27 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281018.0 ave 281018 max 281018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281018 Ave neighs/atom = 70.254500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865201696055, Press = 1.16866659431543 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13127.659 -13127.659 -13281.062 -13281.062 296.76781 296.76781 67408.816 67408.816 -493.90047 -493.90047 50000 -13135.993 -13135.993 -13283.302 -13283.302 284.97914 284.97914 67280.012 67280.012 738.57446 738.57446 Loop time of 70.439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.566 hours/ns, 14.197 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.219 | 70.219 | 70.219 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038305 | 0.038305 | 0.038305 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.23 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281644.0 ave 281644 max 281644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281644 Ave neighs/atom = 70.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842473769433, Press = 0.555815102994321 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13105.223 -13105.223 -13267.577 -13267.577 314.08584 314.08584 67399.639 67399.639 766.07064 766.07064 51000 -13112.336 -13112.336 -13273.632 -13273.632 312.03828 312.03828 67447.696 67447.696 -217.56804 -217.56804 Loop time of 70.7978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.666 hours/ns, 14.125 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.576 | 70.576 | 70.576 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03887 | 0.03887 | 0.03887 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.23 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281268.0 ave 281268 max 281268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281268 Ave neighs/atom = 70.317000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865196018692, Press = -0.914684250961849 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13112.336 -13112.336 -13273.632 -13273.632 312.03828 312.03828 67447.696 67447.696 -217.56804 -217.56804 52000 -13109.252 -13109.252 -13270.156 -13270.156 311.2798 311.2798 67580.665 67580.665 -1546.3881 -1546.3881 Loop time of 70.3623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.545 hours/ns, 14.212 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.14 | 70.14 | 70.14 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039175 | 0.039175 | 0.039175 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.23 Other | | 0.01895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280882.0 ave 280882 max 280882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280882 Ave neighs/atom = 70.220500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868987462752, Press = 0.34205456593929 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13109.252 -13109.252 -13270.156 -13270.156 311.2798 311.2798 67580.665 67580.665 -1546.3881 -1546.3881 53000 -13108.104 -13108.104 -13271.119 -13271.119 315.36369 315.36369 67379.66 67379.66 713.32629 713.32629 Loop time of 72.4314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.120 hours/ns, 13.806 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI ask timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.018 | 71.018 | 71.018 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03839 | 0.03839 | 0.03839 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.23 Other | | 0.01864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281832.0 ave 281832 max 281832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281832 Ave neighs/atom = 70.458000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903213694828, Press = -0.616046999552743 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13131.308 -13131.308 -13281.911 -13281.911 291.35316 291.35316 67390.081 67390.081 -372.7337 -372.7337 54000 -13126.043 -13126.043 -13278.88 -13278.88 295.67322 295.67322 67525.001 67525.001 -1607.3551 -1607.3551 Loop time of 71.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.777 hours/ns, 14.045 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.956 | 70.956 | 70.956 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060451 | 0.060451 | 0.060451 | 0.0 | 0.08 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.23 Other | | 0.01896 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282042.0 ave 282042 max 282042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282042 Ave neighs/atom = 70.510500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927290419951, Press = -0.462426979473565 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13126.043 -13126.043 -13278.88 -13278.88 295.67322 295.67322 67525.001 67525.001 -1607.3551 -1607.3551 55000 -13133.198 -13133.198 -13284.448 -13284.448 292.60329 292.60329 67448.553 67448.553 -1195.9209 -1195.9209 Loop time of 73.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.368 hours/ns, 13.638 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.088 | 73.088 | 73.088 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038873 | 0.038873 | 0.038873 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.178 | 0.178 | 0.178 | 0.0 | 0.24 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281500.0 ave 281500 max 281500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281500 Ave neighs/atom = 70.375000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931769351864, Press = -0.234761815483638 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13109.132 -13109.132 -13271.336 -13271.336 313.79469 313.79469 67505.97 67505.97 -721.53723 -721.53723 56000 -13104.482 -13104.482 -13270.1 -13270.1 320.39871 320.39871 67457.257 67457.257 -22.210908 -22.210908 Loop time of 73.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.527 hours/ns, 13.532 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.663 | 73.663 | 73.663 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039001 | 0.039001 | 0.039001 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17654 | 0.17654 | 0.17654 | 0.0 | 0.24 Other | | 0.01892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280358.0 ave 280358 max 280358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280358 Ave neighs/atom = 70.089500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947019826829, Press = 0.362483784941162 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13104.482 -13104.482 -13270.1 -13270.1 320.39871 320.39871 67457.257 67457.257 -22.210908 -22.210908 57000 -13108.46 -13108.46 -13272.078 -13272.078 316.53005 316.53005 67381.7 67381.7 699.39596 699.39596 Loop time of 73.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.468 hours/ns, 13.571 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.422 | 73.422 | 73.422 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038473 | 0.038473 | 0.038473 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20567 | 0.20567 | 0.20567 | 0.0 | 0.28 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280636.0 ave 280636 max 280636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280636 Ave neighs/atom = 70.159000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.998080560998, Press = -0.376053275340138 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13108.46 -13108.46 -13272.078 -13272.078 316.53005 316.53005 67381.7 67381.7 699.39596 699.39596 58000 -13106.6 -13106.6 -13270.406 -13270.406 316.89357 316.89357 67596.403 67596.403 -1600.5714 -1600.5714 Loop time of 67.0814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.634 hours/ns, 14.907 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.86 | 66.86 | 66.86 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.24 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281468.0 ave 281468 max 281468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281468 Ave neighs/atom = 70.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.015651131729, Press = -1.17638703283267 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13106.6 -13106.6 -13270.406 -13270.406 316.89357 316.89357 67596.403 67596.403 -1600.5714 -1600.5714 59000 -13113.733 -13113.733 -13273.183 -13273.183 308.46681 308.46681 67507.43 67507.43 -896.35252 -896.35252 Loop time of 67.5829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.773 hours/ns, 14.797 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.359 | 67.359 | 67.359 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.24 Other | | 0.02186 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279590.0 ave 279590 max 279590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279590 Ave neighs/atom = 69.897500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026925909442, Press = 0.774181902292249 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13113.733 -13113.733 -13273.183 -13273.183 308.46681 308.46681 67507.43 67507.43 -896.35252 -896.35252 60000 -13107.318 -13107.318 -13269.09 -13269.09 312.95851 312.95851 67362.401 67362.401 1114.0599 1114.0599 Loop time of 67.3438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.707 hours/ns, 14.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.123 | 67.123 | 67.123 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038244 | 0.038244 | 0.038244 | 0.0 | 0.06 Output | 6.65e-05 | 6.65e-05 | 6.65e-05 | 0.0 | 0.00 Modify | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.24 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280358.0 ave 280358 max 280358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280358 Ave neighs/atom = 70.089500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.006403583848, Press = 0.208044881142542 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13107.318 -13107.318 -13269.09 -13269.09 312.95851 312.95851 67362.401 67362.401 1114.0599 1114.0599 61000 -13104.868 -13104.868 -13267.702 -13267.702 315.01463 315.01463 67442.458 67442.458 302.72285 302.72285 Loop time of 67.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.810 hours/ns, 14.768 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.495 | 67.495 | 67.495 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038448 | 0.038448 | 0.038448 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.24 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281454.0 ave 281454 max 281454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281454 Ave neighs/atom = 70.363500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.988656249092, Press = -0.431096607249273 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13104.868 -13104.868 -13267.702 -13267.702 315.01463 315.01463 67442.458 67442.458 302.72285 302.72285 62000 -13111.52 -13111.52 -13268.965 -13268.965 304.5884 304.5884 67476.859 67476.859 -403.83067 -403.83067 Loop time of 67.137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.649 hours/ns, 14.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.917 | 66.917 | 66.917 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03827 | 0.03827 | 0.03827 ut | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.24 Other | | 0.01863 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284264.0 ave 284264 max 284264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284264 Ave neighs/atom = 71.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895502497286, Press = 0.427453884430789 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13151.95 -13151.95 -13294.458 -13294.458 275.69115 275.69115 67280.07 67280.07 -69.197109 -69.197109 63000 -13152.522 -13152.522 -13292.781 -13292.781 271.33982 271.33982 67289.867 67289.867 -168.04115 -168.04115 Loop time of 65.0242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.062 hours/ns, 15.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.808 | 64.808 | 64.808 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037294 | 0.037294 | 0.037294 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.25 Other | | 0.01833 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284016.0 ave 284016 max 284016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284016 Ave neighs/atom = 71.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866550329434, Press = 0.350821379966205 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13152.522 -13152.522 -13292.781 -13292.781 271.33982 271.33982 67289.867 67289.867 -168.04115 -168.04115 64000 -13155.264 -13155.264 -13294.748 -13294.748 269.84024 269.84024 67294.016 67294.016 -323.49095 -323.49095 Loop time of 63.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.730 hours/ns, 15.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.614 | 63.614 | 63.614 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036806 | 0.036806 | 0.036806 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15971 | 0.15971 | 0.15971 | 0.0 | 0.25 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283294.0 ave 283294 max 283294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283294 Ave neighs/atom = 70.823500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858948313225, Press = 0.401563170823505 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13155.264 -13155.264 -13294.748 -13294.748 269.84024 269.84024 67294.016 67294.016 -323.49095 -323.49095 65000 -13147.271 -13147.271 -13290.693 -13290.693 277.46026 277.46026 67383.24 67383.24 -992.10328 -992.10328 Loop time of 64.1462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.818 hours/ns, 15.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.933 | 63.933 | 63.933 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036763 | 0.036763 | 0.036763 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.25 Other | | 0.01832 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283514.0 ave 283514 max 283514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283514 Ave neighs/atom = 70.878500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885069958257, Press = 0.27663274852467 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13147.271 -13147.271 -13290.693 -13290.693 277.46026 277.46026 67383.24 67383.24 -992.10328 -992.10328 66000 -13153.443 -13153.443 -13294.236 -13294.236 272.37494 272.37494 67368.383 67368.383 -1171.6496 -1171.6496 Loop time of 64.4037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.890 hours/ns, 15.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.19 | 64.19 | 64.19 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037046 | 0.037046 | 0.037046 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15885 | 0.15885 | 0.15885 | 0.0 | 0.25 Other | | 0.01814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282632.0 ave 282632 max 282632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282632 Ave neighs/atom = 70.658000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899189641488, Press = 0.0302069732326712 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13153.443 -13153.443 -13294.236 -13294.236 272.37494 272.37494 67368.383 67368.383 -1171.6496 -1171.6496 67000 -13149.112 -13149.112 -13289.477 -13289.477 271.54718 271.54718 67377.821 67377.821 -909.14935 -909.14935 Loop time of 64.7386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.983 hours/ns, 15.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.523 | 64.523 | 64.523 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037302 | 0.037302 | 0.037302 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.25 Other | | 0.01818 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282760.0 ave 282760 max 282760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282760 Ave neighs/atom = 70.690000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927137805551, Press = -0.0779867923887995 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13149.112 -13149.112 -13289.477 -13289.477 271.54718 271.54718 67377.821 67377.821 -909.14935 -909.14935 68000 -13151.74 -13151.74 -13291.659 -13291.659 270.68107 270.68107 67339.422 67339.422 -645.25123 -645.25123 Loop time of 63.8693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.741 hours/ns, 15.657 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.657 | 63.657 | 63.657 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036641 | 0.036641 | 0.036641 | 0.0 | 0.06 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.15795 | 0.15795 | 0.15795 | 0.0 | 0.25 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282330.0 ave 282330 max 282330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282330 Ave neighs/atom = 70.582500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914875551345, Press = 0.0305841151274671 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13151.74 -13151.74 -13291.659 -13291.659 270.68107 270.68107 67339.422 67339.422 -645.25123 -645.25123 69000 -13156.427 -13156.427 -13296.146 -13296.146 270.29688 270.29688 67297.133 67297.133 -483.09354 -483.09354 Loop time of 64.6407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.956 hours/ns, 15.470 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.426 | 64.426 | 64.426 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15959 | 0.15959 | 0.15959 | 0.0 | 0.25 Other | | 0.01816 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283058.0 ave 283058 max 283058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283058 Ave neighs/atom = 70.764500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907386614281, Press = -0.0354834512997623 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13156.427 -13156.427 -13296.146 -13296.146 270.29688 270.29688 67297.133 67297.133 -483.09354 -483.09354 70000 -13152.37 -13152.37 -13292.025 -13292.025 270.17233 270.17233 67289.378 67289.378 -88.884326 -88.884326 Loop time of 64.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.953 hours/ns, 15.473 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.416 | 64.416 | 64.416 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037202 | 0.037202 | 0.037202 | 0.0 | 0.06 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.25 Other | | 0.0181 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283796.0 ave 283796 max 283796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283796 Ave neighs/atom = 70.949000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879972686605, Press = 0.0698662988410303 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13152.37 -13152.37 -13292.025 -13292.025 270.17233 270.17233 67289.378 67289.378 -88.884326 -88.884326 71000 -13151.624 -13151.624 -13293.413 -13293.413 274.299 274.299 67281.036 67281.036 -64.797854 -64.797854 Loop time of 64.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.917 hours/ns, 15.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.286 | 64.286 | 64.286 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036881 | 0.036881 | 0.036881 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.25 Other | | 0.01817 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283584.0 ave 283584 max 283584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283584 Ave neighs/atom = 70.896000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871734528281, Press = 0.00780406467404476 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13151.624 -13151.624 -13293.413 -13293.413 274.299 274.299 67281.036 67281.036 -64.797854 -64.797854 72000 -13153.411 -13153.411 -13292.399 -13292.399 268.88149 268.88149 67261.687 67261.687 193.49672 193.49672 Loop time of 64.0999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.806 hours/ns, 15.601 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.886 | 63.886 | 63.886 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037078 | 0.037078 | 0.037078 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.25 Other | | 0.0181 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283490.0 ave 283490 max 283490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283490 Ave neighs/atom = 70.872500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846665406277, Press = 0.234265524114204 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13153.411 -13153.411 -13292.399 -13292.399 268.88149 268.88149 67261.687 67261.687 193.49672 193.49672 73000 -13154.25 -13154.25 -13295.575 -13295.575 273.40381 273.40381 67218.96 67218.96 521.72848 521.72848 Loop time of 63.7306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.518 | 63.518 | 63.518 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036738 | 0.036738 | 0.036738 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 0.25 Other | | 0.01811 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283666.0 ave 283666 max 283666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283666 Ave neighs/atom = 70.916500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849948843125, Press = 0.428338523549702 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13154.25 -13154.25 -13295.575 -13295.575 273.40381 273.40381 67218.96 67218.96 521.72848 521.72848 74000 -13154.866 -13154.866 -13296.253 -13296.253 273.52188 273.52188 67202.122 67202.122 594.90265 594.90265 Loop time of 63.9899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.775 hours/ns, 15.627 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.777 | 63.777 | 63.777 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036668 | 0.036668 | 0.036668 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 0.25 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284546.0 ave 284546 max 284546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284546 Ave neighs/atom = 71.136500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85081172145, Press = 0.733340779527945 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13154.866 -13154.866 -13296.253 -13296.253 273.52188 273.52188 67202.122 67202.122 594.90265 594.90265 75000 -13150.976 -13150.976 -13292.164 -13292.164 273.13806 273.13806 67268.298 67268.298 150.90788 150.90788 Loop time of 64.0551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.793 hours/ns, 15.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.842 | 63.842 | 63.842 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036594 | 0.036594 | 0.036594 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.25 Other | | 0.01822 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284386.0 ave 284386 max 284386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284386 Ave neighs/atom = 71.096500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855547334292, Press = 0.645863040447548 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13150.976 -13150.976 -13292.164 -13292.164 273.13806 273.13806 67268.298 67268.298 150.90788 150.90788 76000 -13151.918 -13151.918 -13290.855 -13290.855 268.78336 268.78336 67290.515 67290.515 -5.9597351 -5.9597351 Loop time of 63.8015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.723 hours/ns, 15.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.589 | 63.589 | 63.589 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036826 | 0.036826 | 0.036826 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.25 Other | | 0.01785 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283682.0 ave 283682 max 283682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283682 Ave neighs/atom = 70.920500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856463466915, Press = 0.609010418684856 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13151.918 -13151.918 -13290.855 -13290.855 268.78336 268.78336 67290.515 67290.515 -5.9597351 -5.9597351 77000 -13151.269 -13151.269 -13294.263 -13294.263 276.63011 276.63011 67307.749 67307.749 -429.83672 -429.83672 Loop time of 64.012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.781 hours/ns, 15.622 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.799 | 63.799 | 63.799 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036822 | 0.036822 | 0.036822 | 0.0 | 0.06 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.25 Other | | 0.01789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283252.0 ave 283252 max 283252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283252 Ave neighs/atom = 70.813000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879331463447, Press = 0.310805845935255 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13151.269 -13151.269 -13294.263 -13294.263 276.63011 276.63011 67307.749 67307.749 -429.83672 -429.83672 78000 -13154.682 -13154.682 -13294.131 -13294.131 269.77301 269.77301 67283.483 67283.483 -184.34897 -184.34897 Loop time of 64.1085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.808 hours/ns, 15.599 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.896 | 63.896 | 63.896 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03679 | 0.03679 | 0.03679 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.1579 | 0.1579 | 0.1579 | 0.0 | 0.25 Other | | 0.01809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283740.0 ave 283740 max 283740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283740 Ave neighs/atom = 70.935000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899317933433, Press = 0.140731989578391 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13154.682 -13154.682 -13294.131 -13294.131 269.77301 269.77301 67283.483 67283.483 -184.34897 -184.34897 79000 -13145.96 -13145.96 -13290.043 -13290.043 278.73837 278.73837 67334.104 67334.104 -389.1215 -389.1215 Loop time of 64.3359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.871 hours/ns, 15.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.122 | 64.122 | 64.122 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036887 | 0.036887 | 0.036887 | 0.0 | 0.06 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.1591 | 0.1591 | 0.1591 | 0.0 | 0.25 Other | | 0.01819 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283488.0 ave 283488 max 283488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283488 Ave neighs/atom = 70.872000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909359642578, Press = 0.162149024365378 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13145.96 -13145.96 -13290.043 -13290.043 278.73837 278.73837 67334.104 67334.104 -389.1215 -389.1215 80000 -13153.237 -13153.237 -13293.202 -13293.202 270.77132 270.77132 67289.838 67289.838 -166.23642 -166.23642 Loop time of 64.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.795 hours/ns, 15.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.85 | 63.85 | 63.85 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036896 | 0.036896 | 0.036896 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.25 Other | | 0.01802 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282982.0 ave 282982 max 282982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282982 Ave neighs/atom = 70.745500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932049115105, Press = 0.149611240110473 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13153.237 -13153.237 -13293.202 -13293.202 270.77132 270.77132 67289.838 67289.838 -166.23642 -166.23642 81000 -13147.642 -13147.642 -13289.292 -13289.292 274.03106 274.03106 67334.189 67334.189 -348.43308 -348.43308 Loop time of 64.9896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.053 hours/ns, 15.387 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.774 | 64.774 | 64.774 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15991 | 0.15991 | 0.15991 | 0.0 | 0.25 Other | | 0.01827 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283632.0 ave 283632 max 283632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283632 Ave neighs/atom = 70.908000 Neighbor list builds = 0 Dangerous builds = 0 67274.1581611292 LAMMPS calculation completed