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 = 4.05617 4.05617 4.05617 Created orthogonal box = (0 0 0) to (40.5617 40.5617 40.5617) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000594139 secs Initial system volume: 66734.0105788438 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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 -15028.331 -15028.331 -15200.54 -15200.54 333.15 333.15 66734.011 66734.011 2756.379 2756.379 1000 -14828.437 -14828.437 -15008.936 -15008.936 349.18835 349.18835 68267.153 68267.153 262.0254 262.0254 Loop time of 62.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.359 hours/ns, 16.002 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.031 | 62.031 | 62.031 | 0.0 | 99.26 Neigh | 0.016148 | 0.016148 | 0.016148 | 0.0 | 0.03 Comm | 0.07956 | 0.07956 | 0.07956 | 0.0 | 0.13 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34707 | 0.34707 | 0.34707 | 0.0 | 0.56 Other | | 0.01974 | | | 0.03 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: 422020 ave 422020 max 422020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422020 Ave neighs/atom = 105.505 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -14828.437 -14828.437 -15008.936 -15008.936 349.18835 349.18835 68267.153 68267.153 262.0254 262.0254 2000 -14848.636 -14848.636 -15020.175 -15020.175 331.85333 331.85333 68156.031 68156.031 881.24706 881.24706 Loop time of 60.2909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.747 hours/ns, 16.586 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.914 | 59.914 | 59.914 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079578 | 0.079578 | 0.079578 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27765 | 0.27765 | 0.27765 | 0.0 | 0.46 Other | | 0.0199 | | | 0.03 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: 425236 ave 425236 max 425236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425236 Ave neighs/atom = 106.309 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 -14848.636 -14848.636 -15020.175 -15020.175 331.85333 331.85333 68156.031 68156.031 881.24706 881.24706 3000 -14852.186 -14852.186 -15022.217 -15022.217 328.93587 328.93587 68208.769 68208.769 -812.4839 -812.4839 Loop time of 59.7492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.597 hours/ns, 16.737 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.273 | 59.273 | 59.273 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069514 | 0.069514 | 0.069514 | 0.0 | 0.12 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.3566 | 0.3566 | 0.3566 | 0.0 | 0.60 Other | | 0.04987 | | | 0.08 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: 426346 ave 426346 max 426346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426346 Ave neighs/atom = 106.587 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 -14852.186 -14852.186 -15022.217 -15022.217 328.93587 328.93587 68208.769 68208.769 -812.4839 -812.4839 4000 -14845.778 -14845.778 -15021.833 -15021.833 340.59138 340.59138 68140.448 68140.448 1077.566 1077.566 Loop time of 57.0574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.849 hours/ns, 17.526 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.622 | 56.622 | 56.622 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29645 | 0.29645 | 0.29645 | 0.0 | 0.52 Other | | 0.01957 | | | 0.03 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: 425192 ave 425192 max 425192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425192 Ave neighs/atom = 106.298 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 -14845.778 -14845.778 -15021.833 -15021.833 340.59138 340.59138 68140.448 68140.448 1077.566 1077.566 5000 -14845.883 -14845.883 -15018.484 -15018.484 333.9085 333.9085 68159.33 68159.33 1271.9958 1271.9958 Loop time of 50.1452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.929 hours/ns, 19.942 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.76 | 49.76 | 49.76 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059021 | 0.059021 | 0.059021 | 0.0 | 0.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28608 | 0.28608 | 0.28608 | 0.0 | 0.57 Other | | 0.03965 | | | 0.08 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: 426904 ave 426904 max 426904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426904 Ave neighs/atom = 106.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.050931708893, Press = -356.843850955835 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 -14845.883 -14845.883 -15018.484 -15018.484 333.9085 333.9085 68159.33 68159.33 1271.9958 1271.9958 6000 -14853.807 -14853.807 -15022.987 -15022.987 327.29059 327.29059 68121.949 68121.949 1245.9883 1245.9883 Loop time of 47.1875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.108 hours/ns, 21.192 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.894 | 46.894 | 46.894 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039124 | 0.039124 | 0.039124 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21509 | 0.21509 | 0.21509 | 0.0 | 0.46 Other | | 0.03954 | | | 0.08 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: 426080 ave 426080 max 426080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426080 Ave neighs/atom = 106.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000696799576, Press = 3.37017611546361 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 -14853.807 -14853.807 -15022.987 -15022.987 327.29059 327.29059 68121.949 68121.949 1245.9883 1245.9883 7000 -14845.052 -14845.052 -15017.952 -15017.952 334.48764 334.48764 68189.258 68189.258 453.76418 453.76418 Loop time of 52.511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.586 hours/ns, 19.044 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 | 52.053 | 52.053 | 52.053 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058561 | 0.058561 | 0.058561 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35911 | 0.35911 | 0.35911 | 0.0 | 0.68 Other | | 0.03999 | | | 0.08 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: 427042 ave 427042 max 427042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427042 Ave neighs/atom = 106.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.199737485146, Press = -17.4753411639083 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 -14845.052 -14845.052 -15017.952 -15017.952 334.48764 334.48764 68189.258 68189.258 453.76418 453.76418 8000 -14851.905 -14851.905 -15025.051 -15025.051 334.96265 334.96265 68135.498 68135.498 460.60434 460.60434 Loop time of 56.9535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.820 hours/ns, 17.558 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.506 | 56.506 | 56.506 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058797 | 0.058797 | 0.058797 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32932 | 0.32932 | 0.32932 | 0.0 | 0.58 Other | | 0.05939 | | | 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: 425724 ave 425724 max 425724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425724 Ave neighs/atom = 106.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248169924077, Press = -11.9405319212291 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 -14851.905 -14851.905 -15025.051 -15025.051 334.96265 334.96265 68135.498 68135.498 460.60434 460.60434 9000 -14847.246 -14847.246 -15021.339 -15021.339 336.79598 336.79598 68186.099 68186.099 -50.7197 -50.7197 Loop time of 56.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.706 hours/ns, 17.686 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.123 | 56.123 | 56.123 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078684 | 0.078684 | 0.078684 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29909 | 0.29909 | 0.29909 | 0.0 | 0.53 Other | | 0.03948 | | | 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: 426602 ave 426602 max 426602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426602 Ave neighs/atom = 106.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.140315650922, Press = -21.8752642178385 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 -14847.246 -14847.246 -15021.339 -15021.339 336.79598 336.79598 68186.099 68186.099 -50.7197 -50.7197 10000 -14846.495 -14846.495 -15021.81 -15021.81 339.15916 339.15916 68118.481 68118.481 1582.2019 1582.2019 Loop time of 56.8887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.802 hours/ns, 17.578 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.31 | 56.31 | 56.31 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.40394 | 0.40394 | 0.40394 | 0.0 | 0.71 Other | | 0.03613 | | | 0.06 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: 425570 ave 425570 max 425570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425570 Ave neighs/atom = 106.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208061225489, Press = -12.4284053999226 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 -14846.495 -14846.495 -15021.81 -15021.81 339.15916 339.15916 68118.481 68118.481 1582.2019 1582.2019 11000 -14848.774 -14848.774 -15020.285 -15020.285 331.79971 331.79971 68266.676 68266.676 -1790.7851 -1790.7851 Loop time of 56.6495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.736 hours/ns, 17.652 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 | 56.118 | 56.118 | 56.118 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098238 | 0.098238 | 0.098238 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39374 | 0.39374 | 0.39374 | 0.0 | 0.70 Other | | 0.03954 | | | 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: 426792 ave 426792 max 426792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426792 Ave neighs/atom = 106.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.380251042306, Press = -12.2450389976315 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 -14848.774 -14848.774 -15020.285 -15020.285 331.79971 331.79971 68266.676 68266.676 -1790.7851 -1790.7851 12000 -14849.659 -14849.659 -15018.926 -15018.926 327.45768 327.45768 68232 68232 -733.48799 -733.48799 Loop time of 56.9703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.825 hours/ns, 17.553 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.535 | 56.535 | 56.535 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079663 | 0.079663 | 0.079663 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29588 | 0.29588 | 0.29588 | 0.0 | 0.52 Other | | 0.0596 | | | 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: 424068 ave 424068 max 424068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424068 Ave neighs/atom = 106.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.212382210683, Press = -7.04380087958181 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 -14849.659 -14849.659 -15018.926 -15018.926 327.45768 327.45768 68232 68232 -733.48799 -733.48799 13000 -14848.336 -14848.336 -15020.578 -15020.578 333.21228 333.21228 68212.355 68212.355 -499.35113 -499.35113 Loop time of 56.3704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.658 hours/ns, 17.740 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.998 | 55.998 | 55.998 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07859 | 0.07859 | 0.07859 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27433 | 0.27433 | 0.27433 | 0.0 | 0.49 Other | | 0.01946 | | | 0.03 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: 424766 ave 424766 max 424766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424766 Ave neighs/atom = 106.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252560702859, Press = -3.95149459994172 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 -14848.336 -14848.336 -15020.578 -15020.578 333.21228 333.21228 68212.355 68212.355 -499.35113 -499.35113 14000 -14849.484 -14849.484 -15020.484 -15020.484 330.81055 330.81055 68190.085 68190.085 -29.221557 -29.221557 Loop time of 49.0874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.372 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.63 | 48.63 | 48.63 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078763 | 0.078763 | 0.078763 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35895 | 0.35895 | 0.35895 | 0.0 | 0.73 Other | | 0.01957 | | | 0.04 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: 425448 ave 425448 max 425448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425448 Ave neighs/atom = 106.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.308469318343, Press = -4.05569250807693 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 -14849.484 -14849.484 -15020.484 -15020.484 330.81055 330.81055 68190.085 68190.085 -29.221557 -29.221557 15000 -14846.689 -14846.689 -15018.541 -15018.541 332.45794 332.45794 68275.324 68275.324 -1610.7367 -1610.7367 Loop time of 50.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.153 hours/ns, 19.627 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.552 | 50.552 | 50.552 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11896 | 0.11896 | 0.11896 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23889 | 0.23889 | 0.23889 | 0.0 | 0.47 Other | | 0.03968 | | | 0.08 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: 425820 ave 425820 max 425820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425820 Ave neighs/atom = 106.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223045755129, Press = -3.67157224851545 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 -14846.689 -14846.689 -15018.541 -15018.541 332.45794 332.45794 68275.324 68275.324 -1610.7367 -1610.7367 16000 -14851.965 -14851.965 -15022.642 -15022.642 330.18576 330.18576 68119.391 68119.391 1344.0968 1344.0968 Loop time of 51.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.353 hours/ns, 19.354 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.207 | 51.207 | 51.207 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31198 | 0.31198 | 0.31198 | 0.0 | 0.60 Other | | 0.04126 | | | 0.08 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: 423912 ave 423912 max 423912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423912 Ave neighs/atom = 105.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.093975739764, Press = -3.47635095012791 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 -14851.965 -14851.965 -15022.642 -15022.642 330.18576 330.18576 68119.391 68119.391 1344.0968 1344.0968 17000 -14843.939 -14843.939 -15019.257 -15019.257 339.16379 339.16379 68232.92 68232.92 -610.61387 -610.61387 Loop time of 47.0514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.070 hours/ns, 21.253 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.753 | 46.753 | 46.753 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039729 | 0.039729 | 0.039729 | 0.0 | 0.08 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.23888 | 0.23888 | 0.23888 | 0.0 | 0.51 Other | | 0.01951 | | | 0.04 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: 426960 ave 426960 max 426960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426960 Ave neighs/atom = 106.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083080390291, Press = -2.88626679670823 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 -14843.939 -14843.939 -15019.257 -15019.257 339.16379 339.16379 68232.92 68232.92 -610.61387 -610.61387 18000 -14848.725 -14848.725 -15020.624 -15020.624 332.54948 332.54948 68139.558 68139.558 1162.4431 1162.4431 Loop time of 52.488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.580 hours/ns, 19.052 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.01 | 52.01 | 52.01 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099005 | 0.099005 | 0.099005 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31953 | 0.31953 | 0.31953 | 0.0 | 0.61 Other | | 0.05967 | | | 0.11 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: 425208 ave 425208 max 425208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425208 Ave neighs/atom = 106.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.061676215913, Press = -2.77727765092049 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 -14848.725 -14848.725 -15020.624 -15020.624 332.54948 332.54948 68139.558 68139.558 1162.4431 1162.4431 19000 -14850.97 -14850.97 -15022.33 -15022.33 331.50864 331.50864 68178.243 68178.243 -91.747991 -91.747991 Loop time of 50.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.112 hours/ns, 19.684 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.506 | 50.506 | 50.506 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038682 | 0.038682 | 0.038682 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23932 | 0.23932 | 0.23932 | 0.0 | 0.47 Other | | 0.01959 | | | 0.04 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: 426832 ave 426832 max 426832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426832 Ave neighs/atom = 106.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001558409385, Press = -0.645996674628158 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 -14850.97 -14850.97 -15022.33 -15022.33 331.50864 331.50864 68178.243 68178.243 -91.747991 -91.747991 20000 -14848.392 -14848.392 -15017.885 -15017.885 327.89635 327.89635 68238.984 68238.984 -719.34321 -719.34321 Loop time of 45.7259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.702 hours/ns, 21.869 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.392 | 45.392 | 45.392 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073795 | 0.073795 | 0.073795 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2199 | 0.2199 | 0.2199 | 0.0 | 0.48 Other | | 0.04008 | | | 0.09 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: 425784 ave 425784 max 425784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425784 Ave neighs/atom = 106.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146880039347, Press = 2.85323425984635 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 -14848.392 -14848.392 -15017.885 -15017.885 327.89635 327.89635 68238.984 68238.984 -719.34321 -719.34321 21000 -14847.28 -14847.28 -15020.068 -15020.068 334.27161 334.27161 68230.613 68230.613 -1006.7228 -1006.7228 Loop time of 48.459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.461 hours/ns, 20.636 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.142 | 48.142 | 48.142 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078766 | 0.078766 | 0.078766 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19836 | 0.19836 | 0.19836 | 0.0 | 0.41 Other | | 0.03963 | | | 0.08 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: 425150 ave 425150 max 425150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425150 Ave neighs/atom = 106.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133058224438, Press = -1.45837091290678 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 -14847.28 -14847.28 -15020.068 -15020.068 334.27161 334.27161 68230.613 68230.613 -1006.7228 -1006.7228 22000 -14851.513 -14851.513 -15021.252 -15021.252 328.36982 328.36982 68223.361 68223.361 -862.075 -862.075 Loop time of 51.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.172 hours/ns, 19.600 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.563 | 50.563 | 50.563 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099119 | 0.099119 | 0.099119 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31856 | 0.31856 | 0.31856 | 0.0 | 0.62 Other | | 0.03957 | | | 0.08 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: 425078 ave 425078 max 425078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425078 Ave neighs/atom = 106.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.203791510508, Press = -2.7883777341946 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 -14851.513 -14851.513 -15021.252 -15021.252 328.36982 328.36982 68223.361 68223.361 -862.075 -862.075 23000 -14845.24 -14845.24 -15019.325 -15019.325 336.7794 336.7794 68273.612 68273.612 -1672.2927 -1672.2927 Loop time of 45.7025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.695 hours/ns, 21.881 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.386 | 45.386 | 45.386 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058635 | 0.058635 | 0.058635 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23853 | 0.23853 | 0.23853 | 0.0 | 0.52 Other | | 0.01964 | | | 0.04 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: 424890 ave 424890 max 424890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424890 Ave neighs/atom = 106.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.237283456213, Press = -2.40113779112767 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 -14845.24 -14845.24 -15019.325 -15019.325 336.7794 336.7794 68273.612 68273.612 -1672.2927 -1672.2927 24000 -14838.417 -14838.417 -15015.819 -15015.819 343.19641 343.19641 68207.397 68207.397 600.06545 600.06545 Loop time of 49.7291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.814 hours/ns, 20.109 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.292 | 49.292 | 49.292 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27881 | 0.27881 | 0.27881 | 0.0 | 0.56 Other | | 0.0395 | | | 0.08 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: 424136 ave 424136 max 424136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424136 Ave neighs/atom = 106.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231964348737, Press = -3.11738483629139 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 -14838.417 -14838.417 -15015.819 -15015.819 343.19641 343.19641 68207.397 68207.397 600.06545 600.06545 25000 -14851.096 -14851.096 -15018.831 -15018.831 324.49487 324.49487 68185.3 68185.3 503.69574 503.69574 Loop time of 47.1727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.104 hours/ns, 21.199 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.876 | 46.876 | 46.876 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058461 | 0.058461 | 0.058461 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19918 | 0.19918 | 0.19918 | 0.0 | 0.42 Other | | 0.03944 | | | 0.08 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: 425756 ave 425756 max 425756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425756 Ave neighs/atom = 106.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.256839186477, Press = -2.95184940242535 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 -14851.096 -14851.096 -15018.831 -15018.831 324.49487 324.49487 68185.3 68185.3 503.69574 503.69574 26000 -14846.353 -14846.353 -15017.935 -15017.935 331.93673 331.93673 68149.632 68149.632 1577.7654 1577.7654 Loop time of 42.8245 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.896 hours/ns, 23.351 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.556 | 42.556 | 42.556 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069511 | 0.069511 | 0.069511 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15866 | 0.15866 | 0.15866 | 0.0 | 0.37 Other | | 0.0404 | | | 0.09 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: 425838 ave 425838 max 425838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425838 Ave neighs/atom = 106.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.279680664643, Press = -1.59394127172566 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 -14846.353 -14846.353 -15017.935 -15017.935 331.93673 331.93673 68149.632 68149.632 1577.7654 1577.7654 27000 -14853.008 -14853.008 -15019.864 -15019.864 322.79461 322.79461 68223.506 68223.506 -664.09975 -664.09975 Loop time of 43.5652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.101 hours/ns, 22.954 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.327 | 43.327 | 43.327 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058929 | 0.058929 | 0.058929 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.37 Other | | 0.01967 | | | 0.05 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: 426276 ave 426276 max 426276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426276 Ave neighs/atom = 106.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226288536245, Press = -0.749926131232977 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 -14853.008 -14853.008 -15019.864 -15019.864 322.79461 322.79461 68223.506 68223.506 -664.09975 -664.09975 28000 -14847.921 -14847.921 -15020.304 -15020.304 333.48638 333.48638 68207.098 68207.098 -368.90166 -368.90166 Loop time of 44.8851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.468 hours/ns, 22.279 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.527 | 44.527 | 44.527 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058829 | 0.058829 | 0.058829 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27922 | 0.27922 | 0.27922 | 0.0 | 0.62 Other | | 0.01959 | | | 0.04 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: 425104 ave 425104 max 425104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425104 Ave neighs/atom = 106.276 Neighbor list builds = 0 Dangerous builds = 0 68193.7778421965 LAMMPS calculation completed 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 -14891.835 -14891.835 -15043.114 -15043.114 292.66066 292.66066 68050.42 68050.42 -1128.5475 -1128.5475 29000 -14893.749 -14893.749 -15043.477 -15043.477 289.65811 289.65811 67998.371 67998.371 90.541601 90.541601 Loop time of 38.465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.685 hours/ns, 25.998 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.169 | 38.169 | 38.169 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078683 | 0.078683 | 0.078683 | 0.0 | 0.20 Output | 3.0994e 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25903 | 0.25903 | 0.25903 | 0.0 | 0.62 Other | | 0.01967 | | | 0.05 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: 427454 ave 427454 max 427454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427454 Ave neighs/atom = 106.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905421668598, Press = 0.881565055381126 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 -14866.361 -14866.361 -15027.188 -15027.188 311.13167 311.13167 68133.93 68133.93 -44.073992 -44.073992 30000 -14869.734 -14869.734 -15029.332 -15029.332 308.7533 308.7533 68142.864 68142.864 -746.26469 -746.26469 Loop time of 38.8614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.795 hours/ns, 25.732 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.583 | 38.583 | 38.583 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22017 | 0.22017 | 0.22017 | 0.0 | 0.57 Other | | 0.01965 | | | 0.05 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: 426562 ave 426562 max 426562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426562 Ave neighs/atom = 106.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903662664855, Press = -1.10801010164019 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 -14869.734 -14869.734 -15029.332 -15029.332 308.7533 308.7533 68142.864 68142.864 -746.26469 -746.26469 31000 -14873.351 -14873.351 -15032.554 -15032.554 307.98943 307.98943 68111.445 68111.445 -546.93248 -546.93248 Loop time of 45.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.629 hours/ns, 21.995 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.054 | 45.054 | 45.054 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25925 | 0.25925 | 0.25925 | 0.0 | 0.57 Other | | 0.01984 | | | 0.04 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: 425902 ave 425902 max 425902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425902 Ave neighs/atom = 106.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925997526798, Press = 0.0231345906605129 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 -14873.351 -14873.351 -15032.554 -15032.554 307.98943 307.98943 68111.445 68111.445 -546.93248 -546.93248 32000 -14868.021 -14868.021 -15032.686 -15032.686 318.55465 318.55465 68016.275 68016.275 1825.1759 1825.1759 Loop time of 49.5883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.775 hours/ns, 20.166 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.288 | 49.288 | 49.288 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039429 | 0.039429 | 0.039429 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24143 | 0.24143 | 0.24143 | 0.0 | 0.49 Other | | 0.01979 | | | 0.04 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: 426770 ave 426770 max 426770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426770 Ave neighs/atom = 106.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9302145261, Press = -1.15574156188168 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 -14868.021 -14868.021 -15032.686 -15032.686 318.55465 318.55465 68016.275 68016.275 1825.1759 1825.1759 33000 -14869.99 -14869.99 -15031.198 -15031.198 311.86642 311.86642 68036.513 68036.513 1605.607 1605.607 Loop time of 48.4268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.452 hours/ns, 20.650 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.066 | 48.066 | 48.066 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039397 | 0.039397 | 0.039397 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30174 | 0.30174 | 0.30174 | 0.0 | 0.62 Other | | 0.01973 | | | 0.04 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: 428546 ave 428546 max 428546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428546 Ave neighs/atom = 107.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948329747176, Press = 1.71333247156539 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 -14869.99 -14869.99 -15031.198 -15031.198 311.86642 311.86642 68036.513 68036.513 1605.607 1605.607 34000 -14870.626 -14870.626 -15035.805 -15035.805 319.55047 319.55047 68103.558 68103.558 -717.90353 -717.90353 Loop time of 42.326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.757 hours/ns, 23.626 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.024 | 42.024 | 42.024 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059516 | 0.059516 | 0.059516 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22264 | 0.22264 | 0.22264 | 0.0 | 0.53 Other | | 0.02002 | | | 0.05 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: 428534 ave 428534 max 428534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428534 Ave neighs/atom = 107.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923977121368, Press = 0.250991893986012 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 -14870.626 -14870.626 -15035.805 -15035.805 319.55047 319.55047 68103.558 68103.558 -717.90353 -717.90353 35000 -14869.617 -14869.617 -15031.185 -15031.185 312.56379 312.56379 68099.038 68099.038 133.98415 133.98415 Loop time of 42.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.522 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.171 | 42.171 | 42.171 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 0.60 Other | | 0.04995 | | | 0.12 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: 426762 ave 426762 max 426762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426762 Ave neighs/atom = 106.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926823558555, Press = -0.402243816054974 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 -14869.617 -14869.617 -15031.185 -15031.185 312.56379 312.56379 68099.038 68099.038 133.98415 133.98415 36000 -14872.625 -14872.625 -15034.886 -15034.886 313.90431 313.90431 68043.588 68043.588 703.80379 703.80379 Loop time of 43.943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.561 | 43.561 | 43.561 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079905 | 0.079905 | 0.079905 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28172 | 0.28172 | 0.28172 | 0.0 | 0.64 Other | | 0.02005 | | | 0.05 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: 426882 ave 426882 max 426882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426882 Ave neighs/atom = 106.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888306173267, Press = 0.56931137681712 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 -14872.625 -14872.625 -15034.886 -15034.886 313.90431 313.90431 68043.588 68043.588 703.80379 703.80379 37000 -14871.312 -14871.312 -15032.166 -15032.166 311.18261 311.18261 68090.679 68090.679 138.25704 138.25704 Loop time of 44.0648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.721 | 43.721 | 43.721 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059357 | 0.059357 | 0.059357 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26469 | 0.26469 | 0.26469 | 0.0 | 0.60 Other | | 0.01992 | | | 0.05 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: 428316 ave 428316 max 428316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428316 Ave neighs/atom = 107.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898875116375, Press = -0.655805943980269 Setting up Verlet run ... Unit style : metal Current step : 37000 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 37000 -14871.312 -14871.312 -15032.166 -15032.166 311.18261 311.18261 68090.679 68090.679 138.25704 138.25704 38000 -14872.496 -14872.496 -15031.19 -15031.19 307.00321 307.00321 68080.371 68080.371 495.03144 495.03144 Loop time of 43.5866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.107 hours/ns, 22.943 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.246 | 43.246 | 43.246 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039699 | 0.039699 | 0.039699 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28102 | 0.28102 | 0.28102 | 0.0 | 0.64 Other | | 0.02002 | | | 0.05 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: 427550 ave 427550 max 427550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427550 Ave neighs/atom = 106.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92752942123, Press = 0.18490916765061 Setting up Verlet run ... Unit style : metal Current step : 38000 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 38000 -14872.496 -14872.496 -15031.19 -15031.19 307.00321 307.00321 68080.371 68080.371 495.03144 495.03144 39000 -14866.929 -14866.929 -15029.102 -15029.102 313.73411 313.73411 68119.942 68119.942 33.453428 33.453428 Loop time of 43.16 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.989 hours/ns, 23.170 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.818 | 42.818 | 42.818 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039454 | 0.039454 | 0.039454 | 0.0 | 0.09 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28223 | 0.28223 | 0.28223 | 0.0 | 0.65 Other | | 0.01984 | | | 0.05 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: 427676 ave 427676 max 427676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427676 Ave neighs/atom = 106.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946158682284, Press = -0.243627460611012 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 -14866.929 -14866.929 -15029.102 -15029.102 313.73411 313.73411 68119.942 68119.942 33.453428 33.453428 40000 -14872.618 -14872.618 -15035.157 -15035.157 314.44283 314.44283 68079.118 68079.118 -254.92834 -254.92834 Loop time of 44.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.432 hours/ns, 22.343 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.397 | 44.397 | 44.397 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05917 | 0.05917 | 0.05917 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26006 | 0.26006 | 0.26006 | 0.0 | 0.58 Other | | 0.03974 | | | 0.09 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: 426550 ave 426550 max 426550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426550 Ave neighs/atom = 106.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936034539308, Press = 1.81479054753203 Setting up Verlet run ... Unit style : metal Current step : 40000 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 40000 -14872.618 -14872.618 -15035.157 -15035.157 314.44283 314.44283 68079.118 68079.118 -254.92834 -254.92834 41000 -14868.018 -14868.018 -15029.349 -15029.349 312.10593 312.10593 68165.185 68165.185 -1317.7398 -1317.7398 Loop time of 54.2468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.069 hours/ns, 18.434 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.76 | 53.76 | 53.76 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 0.67 Other | | 0.01982 | | | 0.04 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: 427822 ave 427822 max 427822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427822 Ave neighs/atom = 106.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891774431491, Press = -1.05995372889245 Setting up Verlet run ... Unit style : metal Current step : 41000 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 41000 -14868.018 -14868.018 -15029.349 -15029.349 312.10593 312.10593 68165.185 68165.185 -1317.7398 -1317.7398 42000 -14869.74 -14869.74 -15030.167 -15030.167 310.35719 310.35719 68095.6 68095.6 232.39815 232.39815 Loop time of 53.5898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.886 hours/ns, 18.660 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.169 | 53.169 | 53.169 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13925 | 0.13925 | 0.13925 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24137 | 0.24137 | 0.24137 | 0.0 | 0.45 Other | | 0.03976 | | | 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: 425936 ave 425936 max 425936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425936 Ave neighs/atom = 106.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882788933502, Press = -0.139758909261947 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 -14869.74 -14869.74 -15030.167 -15030.167 310.35719 310.35719 68095.6 68095.6 232.39815 232.39815 43000 -14873.505 -14873.505 -15033.496 -15033.496 309.51284 309.51284 68063.605 68063.605 407.20034 407.20034 Loop time of 52.583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.606 hours/ns, 19.018 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.183 | 52.183 | 52.183 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039525 | 0.039525 | 0.039525 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32102 | 0.32102 | 0.32102 | 0.0 | 0.61 Other | | 0.03974 | | | 0.08 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: 427094 ave 427094 max 427094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427094 Ave neighs/atom = 106.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921386337373, Press = 0.17798795560475 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 -14873.505 -14873.505 -15033.496 -15033.496 309.51284 309.51284 68063.605 68063.605 407.20034 407.20034 44000 -14875.124 -14875.124 -15035.139 -15035.139 309.55871 309.55871 68090.16 68090.16 -512.7101 -512.7101 Loop time of 49.3872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.719 hours/ns, 20.248 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.906 | 48.906 | 48.906 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079148 | 0.079148 | 0.079148 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3819 | 0.3819 | 0.3819 | 0.0 | 0.77 Other | | 0.01994 | | | 0.04 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: 427932 ave 427932 max 427932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427932 Ave neighs/atom = 106.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920856111861, Press = -0.0284709135212948 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 -14875.124 -14875.124 -15035.139 -15035.139 309.55871 309.55871 68090.16 68090.16 -512.7101 -512.7101 45000 -14869.519 -14869.519 -15033.893 -15033.893 317.99274 317.99274 68012.257 68012.257 1701.2499 1701.2499 Loop time of 44.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.473 hours/ns, 22.271 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.481 | 44.481 | 44.481 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059678 | 0.059678 | 0.059678 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34204 | 0.34204 | 0.34204 | 0.0 | 0.76 Other | | 0.01996 | | | 0.04 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: 427140 ave 427140 max 427140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427140 Ave neighs/atom = 106.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884441186056, Press = 0.249038406548692 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 -14869.519 -14869.519 -15033.893 -15033.893 317.99274 317.99274 68012.257 68012.257 1701.2499 1701.2499 46000 -14868.128 -14868.128 -15030.349 -15030.349 313.82907 313.82907 68138.052 68138.052 -583.98558 -583.98558 Loop time of 61.6213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.117 hours/ns, 16.228 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.166 | 61.166 | 61.166 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079513 | 0.079513 | 0.079513 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31584 | 0.31584 | 0.31584 | 0.0 | 0.51 Other | | 0.05982 | | | 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: 429110 ave 429110 max 429110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429110 Ave neighs/atom = 107.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93361648385, Press = 0.750687720111992 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 -14868.128 -14868.128 -15030.349 -15030.349 313.82907 313.82907 68138.052 68138.052 -583.98558 -583.98558 47000 -14872.106 -14872.106 -15031.959 -15031.959 309.24532 309.24532 68177.773 68177.773 -2062.3434 -2062.3434 Loop time of 61.6859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.135 hours/ns, 16.211 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.061 | 61.061 | 61.061 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083325 | 0.083325 | 0.083325 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46183 | 0.46183 | 0.46183 | 0.0 | 0.75 Other | | 0.07993 | | | 0.13 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: 426616 ave 426616 max 426616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426616 Ave neighs/atom = 106.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909516143062, Press = 0.447441659327819 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 -14872.106 -14872.106 -15031.959 -15031.959 309.24532 309.24532 68177.773 68177.773 -2062.3434 -2062.3434 48000 -14873.985 -14873.985 -15032.605 -15032.605 306.86116 306.86116 68063.273 68063.273 593.48106 593.48106 Loop time of 56.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.570 hours/ns, 17.841 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.523 | 55.523 | 55.523 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079383 | 0.079383 | 0.079383 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38054 | 0.38054 | 0.38054 | 0.0 | 0.68 Other | | 0.06826 | | | 0.12 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: 425626 ave 425626 max 425626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425626 Ave neighs/atom = 106.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922001214057, Press = -0.644892231386975 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 -14873.985 -14873.985 -15032.605 -15032.605 306.86116 306.86116 68063.273 68063.273 593.48106 593.48106 49000 -14864.931 -14864.931 -15027.486 -15027.486 314.47331 314.47331 68122.339 68122.339 289.85969 289.85969 Loop time of 60.3776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.772 hours/ns, 16.562 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.834 | 59.834 | 59.834 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039597 | 0.039597 | 0.039597 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44393 | 0.44393 | 0.44393 | 0.0 | 0.74 Other | | 0.05986 | | | 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: 428042 ave 428042 max 428042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428042 Ave neighs/atom = 107.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922790349237, Press = 0.0403242890266165 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 -14864.931 -14864.931 -15027.486 -15027.486 314.47331 314.47331 68122.339 68122.339 289.85969 289.85969 50000 -14874.004 -14874.004 -15034.333 -15034.333 310.1661 310.1661 68120.538 68120.538 -1149.2268 -1149.2268 Loop time of 58.7003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.306 hours/ns, 17.036 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.19 | 58.19 | 58.19 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3312 | 0.3312 | 0.3312 | 0.0 | 0.56 Other | | 0.04008 | | | 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: 426950 ave 426950 max 426950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426950 Ave neighs/atom = 106.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928293318618, Press = 0.681176063804682 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 -14874.004 -14874.004 -15034.333 -15034.333 310.1661 310.1661 68120.538 68120.538 -1149.2268 -1149.2268 51000 -14866.636 -14866.636 -15029.328 -15029.328 314.7385 314.7385 68096.604 68096.604 485.76663 485.76663 Loop time of 55.8064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.502 hours/ns, 17.919 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.425 | 55.425 | 55.425 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059478 | 0.059478 | 0.059478 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30186 | 0.30186 | 0.30186 | 0.0 | 0.54 Other | | 0.01992 | | | 0.04 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: 426932 ave 426932 max 426932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426932 Ave neighs/atom = 106.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924595294356, Press = -0.591114567848381 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 -14866.636 -14866.636 -15029.328 -15029.328 314.7385 314.7385 68096.604 68096.604 485.76663 485.76663 52000 -14869.951 -14869.951 -15029.957 -15029.957 309.54184 309.54184 68159.793 68159.793 -1142.7301 -1142.7301 Loop time of 54.9318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.259 hours/ns, 18.204 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 | 54.318 | 54.318 | 54.318 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42213 | 0.42213 | 0.42213 | 0.0 | 0.77 Other | | 0.0576 | | | 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: 427560 ave 427560 max 427560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427560 Ave neighs/atom = 106.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904786158228, Press = -0.13765876801612 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 -14869.951 -14869.951 -15029.957 -15029.957 309.54184 309.54184 68159.793 68159.793 -1142.7301 -1142.7301 53000 -14869.304 -14869.304 -15032.52 -15032.52 315.75165 315.75165 68099.925 68099.925 -213.62591 -213.62591 Loop time of 54.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.195 hours/ns, 18.280 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 | 54.203 | 54.203 | 54.203 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059582 | 0.059582 | 0.059582 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4011 | 0.4011 | 0.4011 | 0.0 | 0.73 Other | | 0.03986 | | | 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: 426266 ave 426266 max 426266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426266 Ave neighs/atom = 106.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909347140361, Press = -0.513246265934108 Setting up Verlet run ... Unit style : metal Current step : 53000 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 53000 -14869.304 -14869.304 -15032.52 -15032.52 315.75165 315.75165 68099.925 68099.925 -213.62591 -213.62591 54000 -14868.985 -14868.985 -15033.719 -15033.719 318.68853 318.68853 68101.807 68101.807 -354.0143 -354.0143 Loop time of 54.8671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.241 hours/ns, 18.226 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 | 54.428 | 54.428 | 54.428 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080808 | 0.080808 | 0.080808 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33882 | 0.33882 | 0.33882 | 0.0 | 0.62 Other | | 0.0198 | | | 0.04 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: 426738 ave 426738 max 426738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426738 Ave neighs/atom = 106.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906158814711, Press = -0.518093371336731 Setting up Verlet run ... Unit style : metal Current step : 54000 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 54000 -14868.985 -14868.985 -15033.719 -15033.719 318.68853 318.68853 68101.807 68101.807 -354.0143 -354.0143 55000 -14871.65 -14871.65 -15032.707 -15032.707 311.57428 311.57428 68047.77 68047.77 1039.2117 1039.2117 Loop time of 55.1581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.322 hours/ns, 18.130 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 | 54.687 | 54.687 | 54.687 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27111 | 0.27111 | 0.27111 | 0.0 | 0.49 Other | | 0.03977 | | | 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: 426846 ave 426846 max 426846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426846 Ave neighs/atom = 106.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895586320915, Press = -0.094709014579019 Setting up Verlet run ... Unit style : metal Current step : 55000 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 55000 -14871.65 -14871.65 -15032.707 -15032.707 311.57428 311.57428 68047.77 68047.77 1039.2117 1039.2117 56000 -14871.702 -14871.702 -15033.094 -15033.094 312.22348 312.22348 68068.752 68068.752 453.20685 453.20685 Loop time of 54.998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.277 hours/ns, 18.182 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 | 54.568 | 54.568 | 54.568 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.29106 | 0.29106 | 0.29106 | 0.0 | 0.53 Other | | 0.0198 | | | 0.04 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: 428232 ave 428232 max 428232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428232 Ave neighs/atom = 107.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900319967263, Press = 0.467900786058148 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 -14871.702 -14871.702 -15033.094 -15033.094 312.22348 312.22348 68068.752 68068.752 453.20685 453.20685 57000 -14867.073 -14867.073 -15031.387 -15031.387 317.877 317.877 68065.453 68065.453 900.96685 900.96685 Loop time of 54.72 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.200 hours/ns, 18.275 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.371 | 54.371 | 54.371 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058912 | 0.058912 | 0.058912 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23001 | 0.23001 | 0.23001 | 0.0 | 0.42 Other | | 0.05968 | | | 0.11 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: 427858 ave 427858 max 427858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427858 Ave neighs/atom = 106.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903714208967, Press = -0.632165839496445 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 -14867.073 -14867.073 -15031.387 -15031.387 317.877 317.877 68065.453 68065.453 900.96685 900.96685 58000 -14873.974 -14873.974 -15031.689 -15031.689 305.10934 305.10934 68053.866 68053.866 979.75806 979.75806 Loop time of 54.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.223 hours/ns, 18.247 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 | 54.365 | 54.365 | 54.365 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30025 | 0.30025 | 0.30025 | 0.0 | 0.55 Other | | 0.01967 | | | 0.04 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: 427920 ave 427920 max 427920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427920 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866419500717, Press = 0.128170212100831 Setting up Verlet run ... Unit style : metal Current step : 58000 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 58000 -14873.974 -14873.974 -15031.689 -15031.689 305.10934 305.10934 68053.866 68053.866 979.75806 979.75806 59000 -14864.643 -14864.643 -15029.412 -15029.412 318.75569 318.75569 68140.287 68140.287 -662.84956 -662.84956 Loop time of 54.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.219 hours/ns, 18.252 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 | 54.369 | 54.369 | 54.369 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26195 | 0.26195 | 0.26195 | 0.0 | 0.48 Other | | 0.03984 | | | 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: 428332 ave 428332 max 428332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428332 Ave neighs/atom = 107.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878212594494, Press = 0.211208926977142 Setting up Verlet run ... Unit style : metal Current step : 59000 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 59000 -14864.643 -14864.643 -15029.412 -15029.412 318.75569 318.75569 68140.287 68140.287 -662.84956 -662.84956 60000 -14871.809 -14871.809 -15032.273 -15032.273 310.42791 310.42791 68070.629 68070.629 562.6785 562.6785 Loop time of 63.4943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.637 hours/ns, 15.749 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 | 63.007 | 63.007 | 63.007 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088641 | 0.088641 | 0.088641 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33932 | 0.33932 | 0.33932 | 0.0 | 0.53 Other | | 0.05957 | | | 0.09 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: 426124 ave 426124 max 426124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426124 Ave neighs/atom = 106.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895898148193, Press = 0.0648886255914388 Setting up Verlet run ... Unit style : metal Current step : 60000 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 60000 -14871.809 -14871.809 -15032.273 -15032.273 310.42791 310.42791 68070.629 68070.629 562.6785 562.6785 61000 -14867.341 -14867.341 -15028.973 -15028.973 312.68823 312.68823 68152.832 68152.832 -877.74997 -877.74997 Loop time of 64.6926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.970 hours/ns, 15.458 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.131 | 64.131 | 64.131 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14272 | 0.14272 | 0.14272 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35993 | 0.35993 | 0.35993 | 0.0 | 0.56 Other | | 0.05866 | | | 0.09 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: 427980 ave 427980 max 427980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427980 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927453205192, Press = 0.0734993921663957 Setting up Verlet run ... Unit style : metal Current step : 61000 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 61000 -14867.341 -14867.341 -15028.973 -15028.973 312.68823 312.68823 68152.832 68152.832 -877.74997 -877.74997 62000 -14873.733 -14873.733 -15034.338 -15034.338 310.69985 310.69985 68087.908 68087.908 -233.29007 -233.29007 Loop time of 61.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.136 hours/ns, 16.210 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.174 | 61.174 | 61.174 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.16 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.39571 | 0.39571 | 0.39571 | 0.0 | 0.64 Other | | 0.01947 | | | 0.03 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: 425906 ave 425906 max 425906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425906 Ave neighs/atom = 106.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911308855794, Press = 0.232160424960966 Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 -14873.733 -14873.733 -15034.338 -15034.338 310.69985 310.69985 68087.908 68087.908 -233.29007 -233.29007 63000 -14867.803 -14867.803 -15031.102 -15031.102 315.91184 315.91184 68161.953 68161.953 -1351.0211 -1351.0211 Loop time of 64.136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.816 hours/ns, 15.592 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.568 | 63.568 | 63.568 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038594 | 0.038594 | 0.038594 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44924 | 0.44924 | 0.44924 | 0.0 | 0.70 Other | | 0.07975 | | | 0.12 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: 427796 ave 427796 max 427796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427796 Ave neighs/atom = 106.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900437277975, Press = -0.499383538693835 Setting up Verlet run ... Unit style : metal Current step : 63000 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 63000 -14867.803 -14867.803 -15031.102 -15031.102 315.91184 315.91184 68161.953 68161.953 -1351.0211 -1351.0211 64000 -14864.094 -14864.094 -15028.822 -15028.822 318.67804 318.67804 68051.745 68051.745 1788.6258 1788.6258 Loop time of 62.401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.334 hours/ns, 16.025 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.951 | 61.951 | 61.951 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24855 | 0.24855 | 0.24855 | 0.0 | 0.40 Other | | 0.03967 | | | 0.06 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: 425648 ave 425648 max 425648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425648 Ave neighs/atom = 106.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917720376388, Press = -0.00946792168643435 Setting up Verlet run ... Unit style : metal Current step : 64000 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 64000 -14864.094 -14864.094 -15028.822 -15028.822 318.67804 318.67804 68051.745 68051.745 1788.6258 1788.6258 65000 -14871.365 -14871.365 -15033.334 -15033.334 313.33998 313.33998 68141.334 68141.334 -1348.4933 -1348.4933 Loop time of 62.8675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.463 hours/ns, 15.906 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.36 | 62.36 | 62.36 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078742 | 0.078742 | 0.078742 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38912 | 0.38912 | 0.38912 | 0.0 | 0.62 Other | | 0.03965 | | | 0.06 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: 428478 ave 428478 max 428478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428478 Ave neighs/atom = 107.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911138996885, Press = -0.184924020416183 Setting up Verlet run ... Unit style : metal Current step : 65000 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 65000 -14871.365 -14871.365 -15033.334 -15033.334 313.33998 313.33998 68141.334 68141.334 -1348.4933 -1348.4933 66000 -14873.883 -14873.883 -15036.599 -15036.599 314.78496 314.78496 68018.423 68018.423 1098.3539 1098.3539 Loop time of 64.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.875 hours/ns, 15.540 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.912 | 63.912 | 63.912 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13943 | 0.13943 | 0.13943 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25944 | 0.25944 | 0.25944 | 0.0 | 0.40 Other | | 0.04004 | | | 0.06 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: 426112 ave 426112 max 426112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426112 Ave neighs/atom = 106.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902765505549, Press = -0.485874946689564 Setting up Verlet run ... Unit style : metal Current step : 66000 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 66000 -14873.883 -14873.883 -15036.599 -15036.599 314.78496 314.78496 68018.423 68018.423 1098.3539 1098.3539 67000 -14875.753 -14875.753 -15035.711 -15035.711 309.44921 309.44921 68039.483 68039.483 605.43053 605.43053 Loop time of 63.5579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.655 hours/ns, 15.734 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 | 63.199 | 63.199 | 63.199 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29988 | 0.29988 | 0.29988 | 0.0 | 0.47 Other | | 0.01955 | | | 0.03 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: 428752 ave 428752 max 428752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428752 Ave neighs/atom = 107.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903465719897, Press = 0.200567987232422 Setting up Verlet run ... Unit style : metal Current step : 67000 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 67000 -14875.753 -14875.753 -15035.711 -15035.711 309.44921 309.44921 68039.483 68039.483 605.43053 605.43053 68000 -14867.498 -14867.498 -15029.744 -15029.744 313.87617 313.87617 68136.82 68136.82 -562.27724 -562.27724 Loop time of 62.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.361 hours/ns, 16.000 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 | 62.042 | 62.042 | 62.042 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078877 | 0.078877 | 0.078877 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31828 | 0.31828 | 0.31828 | 0.0 | 0.51 Other | | 0.05934 | | | 0.09 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: 428370 ave 428370 max 428370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428370 Ave neighs/atom = 107.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902043207412, Press = -0.0545660073428333 Setting up Verlet run ... Unit style : metal Current step : 68000 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 68000 -14867.498 -14867.498 -15029.744 -15029.744 313.87617 313.87617 68136.82 68136.82 -562.27724 -562.27724 69000 -14871.422 -14871.422 -15030.78 -15030.78 308.28814 308.28814 68116.757 68116.757 -266.50747 -266.50747 Loop time of 56.657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.738 hours/ns, 17.650 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.132 | 56.132 | 56.132 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078963 | 0.078963 | 0.078963 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42643 | 0.42643 | 0.42643 | 0.0 | 0.75 Other | | 0.01963 | | | 0.03 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: 426620 ave 426620 max 426620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426620 Ave neighs/atom = 106.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922627302971, Press = -0.317845778253722 Setting up Verlet run ... Unit style : metal Current step : 69000 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 69000 -14871.422 -14871.422 -15030.78 -15030.78 308.28814 308.28814 68116.757 68116.757 -266.50747 -266.50747 70000 -14872.11 -14872.11 -15032.747 -15032.747 310.76464 310.76464 68078.227 68078.227 242.52325 242.52325 Loop time of 52.4021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.556 hours/ns, 19.083 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.99 | 51.99 | 51.99 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098761 | 0.098761 | 0.098761 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27374 | 0.27374 | 0.27374 | 0.0 | 0.52 Other | | 0.03962 | | | 0.08 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: 427032 ave 427032 max 427032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427032 Ave neighs/atom = 106.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922714888596, Press = 0.308807361037822 Setting up Verlet run ... Unit style : metal Current step : 70000 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 70000 -14872.11 -14872.11 -15032.747 -15032.747 310.76464 310.76464 68078.227 68078.227 242.52325 242.52325 71000 -14866.675 -14866.675 -15032.16 -15032.16 320.14234 320.14234 68081.996 68081.996 500.00855 500.00855 Loop time of 47.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.240 hours/ns, 20.980 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.379 | 47.379 | 47.379 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038664 | 0.038664 | 0.038664 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22787 | 0.22787 | 0.22787 | 0.0 | 0.48 Other | | 0.01953 | | | 0.04 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: 427616 ave 427616 max 427616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427616 Ave neighs/atom = 106.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941217130017, Press = 0.0377676910153521 Setting up Verlet run ... Unit style : metal Current step : 71000 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 71000 -14866.675 -14866.675 -15032.16 -15032.16 320.14234 320.14234 68081.996 68081.996 500.00855 500.00855 72000 -14866.222 -14866.222 -15029.126 -15029.126 315.14796 315.14796 68113.396 68113.396 201.50664 201.50664 Loop time of 50.4093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.003 hours/ns, 19.838 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.992 | 49.992 | 49.992 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33932 | 0.33932 | 0.33932 | 0.0 | 0.67 Other | | 0.03946 | | | 0.08 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: 427610 ave 427610 max 427610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427610 Ave neighs/atom = 106.903 Neighbor list builds = 0 Dangerous builds = 0 68098.5350332807 LAMMPS calculation completed