LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.97567 3.97567 3.97567 Created orthogonal box = (0 0 0) to (39.7567 39.7567 39.7567) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000458002 secs Initial system volume: 62839.4455989402 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21893.327 -21893.327 -22024.183 -22024.183 253.15 253.15 62839.446 62839.446 2224.2158 2224.2158 1000 -21756.239 -21756.239 -21890.017 -21890.017 258.80272 258.80272 63257.067 63257.067 1455.1194 1455.1194 Loop time of 26.8962 on 1 procs for 1000 steps with 4000 atoms Performance: 3.212 ns/day, 7.471 hours/ns, 37.180 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.246 | 26.246 | 26.246 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24053 | 0.24053 | 0.24053 | 0.0 | 0.89 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3899 | 0.3899 | 0.3899 | 0.0 | 1.45 Other | | 0.01998 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21756.239 -21756.239 -21890.017 -21890.017 258.80272 258.80272 63257.067 63257.067 1455.1194 1455.1194 2000 -21768.458 -21768.458 -21898.916 -21898.916 252.37936 252.37936 63273.413 63273.413 334.54803 334.54803 Loop time of 28.5979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.944 hours/ns, 34.968 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.913 | 27.913 | 27.913 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22788 | 0.22788 | 0.22788 | 0.0 | 0.80 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.41727 | 0.41727 | 0.41727 | 0.0 | 1.46 Other | | 0.04016 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536144 ave 536144 max 536144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536144 Ave neighs/atom = 134.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -21689.709 -21689.709 -21859.97 -21859.97 329.38203 329.38203 63421.571 63421.571 -1286.3615 -1286.3615 3000 -21675.413 -21675.413 -21850.196 -21850.196 338.12983 338.12983 63423.13 63423.13 -15.608634 -15.608634 Loop time of 29.0096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.978 ns/day, 8.058 hours/ns, 34.471 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.491 | 28.491 | 28.491 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059301 | 0.059301 | 0.059301 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43898 | 0.43898 | 0.43898 | 0.0 | 1.51 Other | | 0.02007 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535860 ave 535860 max 535860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535860 Ave neighs/atom = 133.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -21675.413 -21675.413 -21850.196 -21850.196 338.12983 338.12983 63423.13 63423.13 -15.608634 -15.608634 4000 -21683.079 -21683.079 -21858.633 -21858.633 339.62242 339.62242 63410.871 63410.871 -305.10743 -305.10743 Loop time of 28.7267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.008 ns/day, 7.980 hours/ns, 34.811 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.026 | 28.026 | 28.026 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13984 | 0.13984 | 0.13984 | 0.0 | 0.49 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.50081 | 0.50081 | 0.50081 | 0.0 | 1.74 Other | | 0.06019 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535706 ave 535706 max 535706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535706 Ave neighs/atom = 133.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -21683.079 -21683.079 -21858.633 -21858.633 339.62242 339.62242 63410.871 63410.871 -305.10743 -305.10743 5000 -21677.592 -21677.592 -21851.48 -21851.48 336.39675 336.39675 63458.232 63458.232 -1632.2194 -1632.2194 Loop time of 27.9203 on 1 procs for 1000 steps with 4000 atoms Performance: 3.095 ns/day, 7.756 hours/ns, 35.816 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.301 | 27.301 | 27.301 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089898 | 0.089898 | 0.089898 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48957 | 0.48957 | 0.48957 | 0.0 | 1.75 Other | | 0.03989 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535680 ave 535680 max 535680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535680 Ave neighs/atom = 133.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 341.141316597072, Press = 387.095370929276 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -21677.592 -21677.592 -21851.48 -21851.48 336.39675 336.39675 63458.232 63458.232 -1632.2194 -1632.2194 6000 -21686.091 -21686.091 -21854.963 -21854.963 326.69546 326.69546 63420.808 63420.808 -720.52551 -720.52551 Loop time of 28.808 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.713 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.154 | 28.154 | 28.154 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15978 | 0.15978 | 0.15978 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45409 | 0.45409 | 0.45409 | 0.0 | 1.58 Other | | 0.04004 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535644 ave 535644 max 535644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535644 Ave neighs/atom = 133.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.154575461617, Press = 78.7834728221026 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -21686.091 -21686.091 -21854.963 -21854.963 326.69546 326.69546 63420.808 63420.808 -720.52551 -720.52551 7000 -21681.27 -21681.27 -21854.551 -21854.551 335.22442 335.22442 63362.649 63362.649 1528.4421 1528.4421 Loop time of 29.5109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.886 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.966 | 28.966 | 28.966 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099987 | 0.099987 | 0.099987 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38502 | 0.38502 | 0.38502 | 0.0 | 1.30 Other | | 0.06014 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535702 ave 535702 max 535702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535702 Ave neighs/atom = 133.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331086446692, Press = 17.6105701737407 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -21681.27 -21681.27 -21854.551 -21854.551 335.22442 335.22442 63362.649 63362.649 1528.4421 1528.4421 8000 -21687.582 -21687.582 -21856.368 -21856.368 326.5287 326.5287 63348.169 63348.169 1889.2844 1889.2844 Loop time of 28.7963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.000 ns/day, 7.999 hours/ns, 34.727 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.213 | 28.213 | 28.213 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42383 | 0.42383 | 0.42383 | 0.0 | 1.47 Other | | 0.04001 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535774 ave 535774 max 535774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535774 Ave neighs/atom = 133.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.445876520628, Press = 19.347430431531 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -21687.582 -21687.582 -21856.368 -21856.368 326.5287 326.5287 63348.169 63348.169 1889.2844 1889.2844 9000 -21685.805 -21685.805 -21857.895 -21857.895 332.92134 332.92134 63396.815 63396.815 -110.602 -110.602 Loop time of 27.8115 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.725 hours/ns, 35.956 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.206 | 27.206 | 27.206 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 0.36 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.44534 | 0.44534 | 0.44534 | 0.0 | 1.60 Other | | 0.05988 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535720 ave 535720 max 535720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535720 Ave neighs/atom = 133.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687955942081, Press = 6.23392075869155 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -21685.805 -21685.805 -21857.895 -21857.895 332.92134 332.92134 63396.815 63396.815 -110.602 -110.602 10000 -21684.142 -21684.142 -21854.066 -21854.066 328.72943 328.72943 63402.048 63402.048 -181.01718 -181.01718 Loop time of 26.9214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.478 hours/ns, 37.145 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.177 | 26.177 | 26.177 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15985 | 0.15985 | 0.15985 | 0.0 | 0.59 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.52458 | 0.52458 | 0.52458 | 0.0 | 1.95 Other | | 0.05976 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535686 ave 535686 max 535686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535686 Ave neighs/atom = 133.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.604444015594, Press = 8.92435501278736 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -21684.142 -21684.142 -21854.066 -21854.066 328.72943 328.72943 63402.048 63402.048 -181.01718 -181.01718 11000 -21679.498 -21679.498 -21854.65 -21854.65 338.8427 338.8427 63355.609 63355.609 1958.5946 1958.5946 Loop time of 25.844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.343 ns/day, 7.179 hours/ns, 38.694 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.299 | 25.299 | 25.299 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11 | 0.11 | 0.11 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39448 | 0.39448 | 0.39448 | 0.0 | 1.53 Other | | 0.0405 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535604 ave 535604 max 535604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535604 Ave neighs/atom = 133.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739335398154, Press = 7.91808802561578 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -21679.498 -21679.498 -21854.65 -21854.65 338.8427 338.8427 63355.609 63355.609 1958.5946 1958.5946 12000 -21686.878 -21686.878 -21857.428 -21857.428 329.94063 329.94063 63338.207 63338.207 2183.9466 2183.9466 Loop time of 25.7737 on 1 procs for 1000 steps with 4000 atoms Performance: 3.352 ns/day, 7.159 hours/ns, 38.799 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.211 | 25.211 | 25.211 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079658 | 0.079658 | 0.079658 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38344 | 0.38344 | 0.38344 | 0.0 | 1.49 Other | | 0.1 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535738 ave 535738 max 535738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535738 Ave neighs/atom = 133.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732130444912, Press = 5.29909905264372 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -21686.878 -21686.878 -21857.428 -21857.428 329.94063 329.94063 63338.207 63338.207 2183.9466 2183.9466 13000 -21681.531 -21681.531 -21856.45 -21856.45 338.39274 338.39274 63414.033 63414.033 -416.81296 -416.81296 Loop time of 25.1189 on 1 procs for 1000 steps with 4000 atoms Performance: 3.440 ns/day, 6.977 hours/ns, 39.811 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.444 | 24.444 | 24.444 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079771 | 0.079771 | 0.079771 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48466 | 0.48466 | 0.48466 | 0.0 | 1.93 Other | | 0.1102 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535810 ave 535810 max 535810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535810 Ave neighs/atom = 133.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857304993462, Press = 5.06146057671796 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -21681.531 -21681.531 -21856.45 -21856.45 338.39274 338.39274 63414.033 63414.033 -416.81296 -416.81296 14000 -21678.793 -21678.793 -21852.246 -21852.246 335.55596 335.55596 63401.013 63401.013 514.02534 514.02534 Loop time of 26.3572 on 1 procs for 1000 steps with 4000 atoms Performance: 3.278 ns/day, 7.321 hours/ns, 37.940 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.932 | 25.932 | 25.932 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081747 | 0.081747 | 0.081747 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28312 | 0.28312 | 0.28312 | 0.0 | 1.07 Other | | 0.06003 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535824 ave 535824 max 535824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535824 Ave neighs/atom = 133.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945991226987, Press = 14.1243237005449 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -21678.793 -21678.793 -21852.246 -21852.246 335.55596 335.55596 63401.013 63401.013 514.02534 514.02534 15000 -21681.825 -21681.825 -21856.594 -21856.594 338.10122 338.10122 63366.201 63366.201 1259.8331 1259.8331 Loop time of 24.9203 on 1 procs for 1000 steps with 4000 atoms Performance: 3.467 ns/day, 6.922 hours/ns, 40.128 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.355 | 24.355 | 24.355 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39485 | 0.39485 | 0.39485 | 0.0 | 1.58 Other | | 0.07022 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535674 ave 535674 max 535674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535674 Ave neighs/atom = 133.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954640794457, Press = 4.1395974641921 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -21681.825 -21681.825 -21856.594 -21856.594 338.10122 338.10122 63366.201 63366.201 1259.8331 1259.8331 16000 -21682.148 -21682.148 -21858.44 -21858.44 341.05006 341.05006 63357.729 63357.729 1443.4034 1443.4034 Loop time of 24.8801 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.911 hours/ns, 40.193 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.234 | 24.234 | 24.234 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.57 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46445 | 0.46445 | 0.46445 | 0.0 | 1.87 Other | | 0.03986 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535706 ave 535706 max 535706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535706 Ave neighs/atom = 133.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067974179959, Press = 2.10325166863623 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -21682.148 -21682.148 -21858.44 -21858.44 341.05006 341.05006 63357.729 63357.729 1443.4034 1443.4034 17000 -21676.21 -21676.21 -21849.808 -21849.808 335.83718 335.83718 63437.26 63437.26 -903.2525 -903.2525 Loop time of 23.1364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.734 ns/day, 6.427 hours/ns, 43.222 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.743 | 22.743 | 22.743 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060098 | 0.060098 | 0.060098 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31362 | 0.31362 | 0.31362 | 0.0 | 1.36 Other | | 0.01993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535788 ave 535788 max 535788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535788 Ave neighs/atom = 133.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076492782107, Press = 1.37429684862203 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -21676.21 -21676.21 -21849.808 -21849.808 335.83718 335.83718 63437.26 63437.26 -903.2525 -903.2525 18000 -21678.641 -21678.641 -21850.98 -21850.98 333.40204 333.40204 63419.924 63419.924 -344.93286 -344.93286 Loop time of 23.4874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.679 ns/day, 6.524 hours/ns, 42.576 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.003 | 23.003 | 23.003 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059069 | 0.059069 | 0.059069 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3648 | 0.3648 | 0.3648 | 0.0 | 1.55 Other | | 0.06011 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535472 ave 535472 max 535472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535472 Ave neighs/atom = 133.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172216557968, Press = 0.937940357680228 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -21678.641 -21678.641 -21850.98 -21850.98 333.40204 333.40204 63419.924 63419.924 -344.93286 -344.93286 19000 -21686.877 -21686.877 -21857.77 -21857.77 330.6036 330.6036 63395.586 63395.586 142.60744 142.60744 Loop time of 23.2135 on 1 procs for 1000 steps with 4000 atoms Performance: 3.722 ns/day, 6.448 hours/ns, 43.078 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.622 | 22.622 | 22.622 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059469 | 0.059469 | 0.059469 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47241 | 0.47241 | 0.47241 | 0.0 | 2.04 Other | | 0.05986 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535678 ave 535678 max 535678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535678 Ave neighs/atom = 133.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp =12.948423650316, Press = 2.97159389835546 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -21701.649 -21701.649 -21864.848 -21864.848 315.7189 315.7189 63383.006 63383.006 -175.82749 -175.82749 20000 -21704.628 -21704.628 -21865.045 -21865.045 310.33697 310.33697 63342.126 63342.126 1336.3365 1336.3365 Loop time of 24.093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.506 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.531 | 23.531 | 23.531 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40307 | 0.40307 | 0.40307 | 0.0 | 1.67 Other | | 0.04006 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535806 ave 535806 max 535806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535806 Ave neighs/atom = 133.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079030832914, Press = 0.771499860764989 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -21704.628 -21704.628 -21865.045 -21865.045 310.33697 310.33697 63342.126 63342.126 1336.3365 1336.3365 21000 -21701.185 -21701.185 -21863.958 -21863.958 314.89576 314.89576 63411.68 63411.68 -1157.2539 -1157.2539 Loop time of 23.981 on 1 procs for 1000 steps with 4000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.700 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.456 | 23.456 | 23.456 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099047 | 0.099047 | 0.099047 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38373 | 0.38373 | 0.38373 | 0.0 | 1.60 Other | | 0.04226 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535830 ave 535830 max 535830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535830 Ave neighs/atom = 133.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05476449971, Press = 2.11727899403189 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -21701.185 -21701.185 -21863.958 -21863.958 314.89576 314.89576 63411.68 63411.68 -1157.2539 -1157.2539 22000 -21701.827 -21701.827 -21862.366 -21862.366 310.57355 310.57355 63405.921 63405.921 -947.64469 -947.64469 Loop time of 22.7165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.310 hours/ns, 44.021 timesteps/s timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.228 | 22.228 | 22.228 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36518 | 0.36518 | 0.36518 | 0.0 | 1.61 Other | | 0.03994 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535844 ave 535844 max 535844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535844 Ave neighs/atom = 133.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.247531988296, Press = -1.29657238535069 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -21745.848 -21745.848 -21883.911 -21883.911 267.09326 267.09326 63358.717 63358.717 -1294.4117 -1294.4117 23000 -21743.797 -21743.797 -21884.109 -21884.109 271.44388 271.44388 63309.456 63309.456 541.91847 541.91847 Loop time of 21.8723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.950 ns/day, 6.076 hours/ns, 45.720 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26411 | 0.26411 | 0.26411 | 0.0 | 1.21 Other | | 0.03978 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536012 ave 536012 max 536012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536012 Ave neighs/atom = 134.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.266836471505, Press = -1.38467174706759 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -21743.797 -21743.797 -21884.109 -21884.109 271.44388 271.44388 63309.456 63309.456 541.91847 541.91847 24000 -21746.578 -21746.578 -21886.091 -21886.091 269.89629 269.89629 63302.539 63302.539 680.48562 680.48562 Loop time of 21.0245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.840 hours/ns, 47.564 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.601 | 20.601 | 20.601 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079969 | 0.079969 | 0.079969 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30347 | 0.30347 | 0.30347 | 0.0 | 1.44 Other | | 0.03992 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536110 ave 536110 max 536110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536110 Ave neighs/atom = 134.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234075747613, Press = -1.16755825638291 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -21746.578 -21746.578 -21886.091 -21886.091 269.89629 269.89629 63302.539 63302.539 680.48562 680.48562 25000 -21737.381 -21737.381 -21883.383 -21883.383 282.45215 282.45215 63289.039 63289.039 1457.4463 1457.4463 Loop time of 20.1569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.599 hours/ns, 49.611 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.795 | 19.795 | 19.795 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079895 | 0.079895 | 0.079895 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26258 | 0.26258 | 0.26258 | 0.0 | 1.30 Other | | 0.01991 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536070 ave 536070 max 536070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536070 Ave neighs/atom = 134.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.314315335327, Press = -1.65086747147956 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -21737.381 -21737.381 -21883.383 -21883.383 282.45215 282.45215 63289.039 63289.039 1457.4463 1457.4463 26000 -21745.502 -21745.502 -21885.863 -21885.863 271.53909 271.53909 63340.026 63340.026 -742.25633 -742.25633 Loop time of 21.5009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.972 hours/ns, 46.510 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.035 | 21.035 | 21.035 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12047 | 0.12047 | 0.12047 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30498 | 0.30498 | 0.30498 | 0.0 | 1.42 Other | | 0.04027 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536078 ave 536078 max 536078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536078 Ave neighs/atom = 134.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308495215474, Press = -2.94959815805597 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -21745.502 -21745.502 -21885.863 -21885.863 271.53909 271.53909 63340.026 63340.026 -742.25633 -742.25633 27000 -21742.292 -21742.292 -21884.897 -21884.897 275.87869 275.87869 63392.228 63392.228 -2634.8334 -2634.8334 Loop time of 20.1999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.277 ns/day, 5.611 hours/ns, 49.505 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.607 | 19.607 | 19.607 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.65 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38314 | 0.38314 | 0.38314 | 0.0 | 1.90 Other | | 0.07886 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536030 ave 536030 max 536030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536030 Ave neighs/atom = 134.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.273795781074, Press = -2.49482890753509 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -21742.292 -21742.292 -21884.897 -21884.897 275.87869 275.87869 63392.228 63392.228 -2634.8334 -2634.8334 28000 -21744.211 -21744.211 -21886.054 -21886.054 274.40611 274.40611 63340.24 63340.24 -713.43866 -713.43866 Loop time of 20.637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.732 hours/ns, 48.457 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.3 | 20.3 | 20.3 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039377 | 0.039377 | 0.039377 | 0.0 | 0.19 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.27765 | 0.27765 | 0.27765 | 0.0 | 1.35 Other | | 0.01987 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535986 ave 535986 max 535986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535986 Ave neighs/atom = 133.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256777144616, Press = -1.01960172454794 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -21744.211 -21744.211 -21886.054 -21886.054 274.40611 274.40611 63340.24 63340.24 -713.43866 -713.43866 29000 -21743.109 -21743.109 -21886.239 -21886.239 276.89509 276.89509 63309.963 63309.963 323.93278 323.93278 Loop time of 17.8011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.854 ns/day, 4.945 hours/ns, 56.176 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.428 | 17.428 | 17.428 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08018 | 0.08018 | 0.08018 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25337 | 0.25337 | 0.25337 | 0.0 | 1.42 Other | | 0.03981 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536068 ave 536068 max 536068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536068 Ave neighs/atom = 134.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182388489191, Press = -0.978316055382222 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -21743.109 -21743.109 -21886.239 -21886.239 276.89509 276.89509 63309.963 63309.963 323.93278 323.93278 30000 -21744.94 -21744.94 -21887.642 -21887.642 276.06602 276.06602 63289.908 63289.908 1038.8002 1038.8002 Loop time of 18.9887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.663 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.564 | 18.564 | 18.564 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080794 | 0.080794 | 0.080794 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32359 | 0.32359 | 0.32359 | 0.0 | 1.70 Other | | 0.0201 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536076 ave 536076 max 536076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536076 Ave neighs/atom = 134.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180970630436, Press = -0.763078392802115 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -21744.94 -21744.94 -21887.642 -21887.642 276.06602 276.06602 63289.908 63289.908 1038.8002 1038.8002 31000 -21743.142 -21743.142 -21883.607 -21883.607 271.73797 271.73797 63306.05 63306.05 657.53708 657.53708 Loop time of 16.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 5.134 ns/day, 4.674 hours/ns, 59.426 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.524 | 16.524 | 16.524 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040552 | 0.040552 | 0.040552 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24345 | 0.24345 | 0.24345 | 0.0 | 1.45 Other | | 0.02002 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536044 ave 536044 max 536044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536044 Ave neighs/atom = 134.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.092766671057, Press = -0.580403717791385 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -21743.142 -21743.142 -21883.607 -21883.607 271.73797 271.73797 63306.05 63306.05 657.53708 657.53708 32000 -21745.227 -21745.227 -21886.306 -21886.306 272.92677 272.92677 63313.812 63313.812 150.62192 150.62192 Loop time of 21.6682 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.151 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.19 | 21.19 | 21.19 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35774 | 0.35774 | 0.35774 | 0.0 | 1.65 Other | | 0.02005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535996 ave 535996 max 535996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535996 Ave neighs/atom = 133.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.097359724418, Press = -1.44296782702751 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -21745.227 -21745.227 -21886.306 -21886.306 272.92677 272.92677 63313.812 63313.812 150.62192 150.62192 33000 -21740.21 -21740.21 -21883.391 -21883.391 276.99309 276.99309 63333.31 63333.31 -255.98137 -255.98137 Loop time of 21.8841 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.695 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.449 | 21.449 | 21.449 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060222 | 0.060222 | 0.060222 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31437 | 0.31437 | 0.31437 | 0.0 | 1.44 Other | | 0.06004 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536052 ave 536052 max 536052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536052 Ave neighs/atom = 134.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.167540828433, Press = -0.230624988308766 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -21740.21 -21740.21 -21883.391 -21883.391 276.99309 276.99309 63333.31 63333.31 -255.98137 -255.98137 34000 -21742.903 -21742.903 -21884.709 -21884.709 274.33467 274.33467 63329.359 63329.359 -263.36135 -263.36135 Loop time of 17.1394 on 1 procs for 1000 steps with 4000 atoms Performance: 5.041 ns/day, 4.761 hours/ns, 58.345 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.752 | 16.752 | 16.752 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061103 | 0.061103 | 0.061103 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30661 | 0.30661 | 0.30661 | 0.0 | 1.79 Other | | 0.02013 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536044 ave 536044 max 536044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536044 Ave neighs/atom = 134.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.147835440707, Press = -0.619027803072074 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -21742.903 -21742.903 -21884.709 -21884.709 274.33467 274.33467 63329.359 63329.359 -263.36135 -263.36135 35000 -21745.2 -21745.2 -21885.247 -21885.247 270.93161 270.93161 63337.563 63337.563 -640.15522 -640.15522 Loop time of 20.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.168 ns/day, 5.758 hours/ns, 48.244 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.323 | 20.323 | 20.323 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099996 | 0.099996 | 0.099996 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2845 | 0.2845 | 0.2845 | 0.0 | 1.37 Other | | 0.02011 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536024 ave 536024 max 536024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536024 Ave neighs/atom = 134.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.175697279747, Press = -0.429755365520177 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -21745.2 -21745.2 -21885.247 -21885.247 270.93161 270.93161 63337.563 63337.563 -640.15522 -640.15522 36000 -21742.162 -21742.162 -21880.791 -21880.791 268.18737 268.18737 63360.592 63360.592 -1301.7546 -1301.7546 Loop time of 19.8556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.515 hours/ns, 50.364 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.419 | 19.419 | 19.419 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080268 | 0.080268 | 0.080268 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31641 | 0.31641 | 0.31641 | 0.0 | 1.59 Other | | 0.04015 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536016 ave 536016 max 536016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536016 Ave neighs/atom = 134.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208887553658, Press = -0.357381691781805 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -21742.162 -21742.162 -21880.791 -21880.791 268.18737 268.18737 63360.592 63360.592 -1301.7546 -1301.7546 37000 -21746.098 -21746.098 -21885.394 -21885.394 269.47588 269.47588 63284.224 63284.224 1366.2872 1366.2872 Loop time of 20.428 on 1 procs for 1000 steps with 4000 atoms Performance: 4.229 ns/day, 5.674 hours/ns, 48.952 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.02 | 20.02 | 20.02 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060624 | 0.060624 | 0.060624 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30676 | 0.30676 | 0.30676 | 0.0 | 1.50 Other | | 0.04023 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535882 ave 535882 max 535882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535882 Ave neighs/atom = 133.97 Neighbor list builds = 0 Dangerous builds = 0 63322.7342395429 LAMMPS calculation completed