LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.58787 3.58787 3.58787 Created orthogonal box = (0 0 0) to (35.8787 35.8787 35.8787) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0105121 secs Initial system volume: 46186.0348249129 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13913.424 -13913.424 -14085.633 -14085.633 333.15 333.15 46186.035 46186.035 3982.5354 3982.5354 1000 -13721.725 -13721.725 -13897.857 -13897.857 340.74028 340.74028 47073.518 47073.518 2266.8482 2266.8482 Loop time of 102.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.524 hours/ns, 9.739 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.15 | 102.15 | 102.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08494 | 0.08494 | 0.08494 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42826 | 0.42826 | 0.42826 | 0.0 | 0.42 Other | | 0.02119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13721.725 -13721.725 -13897.857 -13897.857 340.74028 340.74028 47073.518 47073.518 2266.8482 2266.8482 2000 -13741.952 -13741.952 -13910.021 -13910.021 325.14184 325.14184 47076.32 47076.32 332.79477 332.79477 Loop time of 101.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.205 hours/ns, 9.848 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.11 | 101.11 | 101.11 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093124 | 0.093124 | 0.093124 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25698 | 0.25698 | 0.25698 | 0.0 | 0.25 Other | | 0.08115 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792408 ave 792408 max 792408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792408 Ave neighs/atom = 198.102 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13741.952 -13741.952 -13910.021 -13910.021 325.14184 325.14184 47076.32 47076.32 332.79477 332.79477 3000 -13728.118 -13728.118 -13900.897 -13900.897 334.25273 334.25273 47158.189 47158.189 -662.18276 -662.18276 Loop time of 84.3758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.438 hours/ns, 11.852 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.955 | 83.955 | 83.955 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2878 | 0.2878 | 0.2878 | 0.0 | 0.34 Other | | 0.02105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792664 ave 792664 max 792664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792664 Ave neighs/atom = 198.166 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13728.118 -13728.118 -13900.897 -13900.897 334.25273 334.25273 47158.189 47158.189 -662.18276 -662.18276 4000 -13740.239 -13740.239 -13909.314 -13909.314 327.08678 327.08678 47100.733 47100.733 -205.52152 -205.52152 Loop time of 99.9159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.754 hours/ns, 10.008 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 | 99.526 | 99.526 | 99.526 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074203 | 0.074203 | 0.074203 | 0.0 | 0.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29513 | 0.29513 | 0.29513 | 0.0 | 0.30 Other | | 0.02096 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791494 ave 791494 max 791494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791494 Ave neighs/atom = 197.874 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13740.239 -13740.239 -13909.314 -13909.314 327.08678 327.08678 47100.733 47100.733 -205.52152 -205.52152 5000 -13729.449 -13729.449 -13901.501 -13901.501 332.84632 332.84632 47105.122 47105.122 733.95016 733.95016 Loop time of 99.5883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.663 hours/ns, 10.041 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 | 99.138 | 99.138 | 99.138 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13386 | 0.13386 | 0.13386 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27529 | 0.27529 | 0.27529 | 0.0 | 0.28 Other | | 0.04089 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792834 ave 792834 max 792834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792834 Ave neighs/atom = 198.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 337.817131482719, Press = 387.563390125881 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13729.449 -13729.449 -13901.501 -13901.501 332.84632 332.84632 47105.122 47105.122 733.95016 733.95016 6000 -13738.551 -13738.551 -13910.579 -13910.579 332.79977 332.79977 47100.6 47100.6 -391.47845 -391.47845 Loop time of 99.0945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.526 hours/ns, 10.091 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 | 98.685 | 98.685 | 98.685 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27744 | 0.27744 | 0.27744 | 0.0 | 0.28 Other | | 0.02082 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792214 ave 792214 max 792214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792214 Ave neighs/atom = 198.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16308617704, Press = 71.8920019257557 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13738.551 -13738.551 -13910.579 -13910.579 332.79977 332.79977 47100.6 47100.6 -391.47845 -391.47845 7000 -13731.985 -13731.985 -13904.492 -13904.492 333.72572 333.72572 47156.095 47156.095 -1186.0983 -1186.0983 Loop time of 96.8233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.895 hours/ns, 10.328 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.439 | 96.439 | 96.439 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091185 | 0.091185 | 0.091185 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2524 | 0.2524 | 0.2524 | 0.0 | 0.26 Other | | 0.04074 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792324 ave 792324 max 792324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792324 Ave neighs/atom = 198.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478939307389, Press = 24.8364249832601 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13731.985 -13731.985 -13904.492 -13904.492 333.72572 333.72572 47156.095 47156.095 -1186.0983 -1186.0983 8000 -13734.91 -13734.91 -13904.97 -13904.97 328.99264 328.99264 47178.735 47178.735 -1909.5112 -1909.5112 Loop time of 103.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.803 hours/ns, 9.644 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.28 | 103.28 | 103.28 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07082 | 0.07082 | 0.07082 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29126 | 0.29126 | 0.29126 | 0.0 | 0.28 Other | | 0.05067 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791366 ave 791366 max 791366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791366 Ave neighs/atom = 197.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959304797817, Press = 17.5028393568517 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13734.91 -13734.91 -13904.97 -13904.97 328.99264 328.99264 47178.735 47178.735 -1909.5112 -1909.5112 9000 -13739.129 -13739.129 -13909.617 -13909.617 329.81986 329.81986 47131.671 47131.671 -1118.3208 -1118.3208 Loop time of 108.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.113 hours/ns, 9.224 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.89 | 107.89 | 107.89 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35233 | 0.35233 | 0.35233 | 0.0 | 0.33 Other | | 0.04055 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791560 ave 791560 max 791560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791560 Ave neighs/atom = 197.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842337349193, Press = -3.65155959218884 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13739.129 -13739.129 -13909.617 -13909.617 329.81986 329.81986 47131.671 47131.671 -1118.3208 -1118.3208 10000 -13732.903 -13732.903 -13905.837 -13905.837 334.55245 334.55245 47129.133 47129.133 -515.93637 -515.93637 Loop time of 114.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.932 hours/ns, 8.699 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.37 | 114.37 | 114.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.11 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.37638 | 0.37638 | 0.37638 | 0.0 | 0.33 Other | | 0.08048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792188 ave 792188 max 792188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792188 Ave neighs/atom = 198.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.604663419101, Press = 0.439130564973084 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13732.903 -13732.903 -13905.837 -13905.837 334.55245 334.55245 47129.133 47129.133 -515.93637 -515.93637 11000 -13736.7 -13736.7 -13909.268 -13909.268 333.84576 333.84576 47122.145 47122.145 -736.04125 -736.04125 Loop time of 129.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 36.000 hours/ns, 7.716 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.81 | 128.81 | 128.81 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19032 | 0.19032 | 0.19032 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56091 | 0.56091 | 0.56091 | 0.0 | 0.43 Other | | 0.04062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792112 ave 792112 max 792112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792112 Ave neighs/atom = 198.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824304525952, Press = -2.22237480520112 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13736.7 -13736.7 -13909.268 -13909.268 333.84576 333.84576 47122.145 47122.145 -736.04125 -736.04125 12000 -13731.753 -13731.753 -13904.44 -13904.44 334.07508 334.07508 47110.686 47110.686 263.87652 263.87652 Loop time of 126.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.159 hours/ns, 7.901 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.86 | 125.86 | 125.86 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47806 | 0.47806 | 0.47806 | 0.0 | 0.38 Other | | 0.05927 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792344 ave 792344 max 792344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792344 Ave neighs/atom = 198.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13613061902, Press = -5.88603536413272 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13731.753 -13731.753 -13904.44 -13904.44 334.07508 334.07508 47110.686 47110.686 263.87652 263.87652 13000 -13732.001 -13732.001 -13907.332 -13907.332 339.18981 339.18981 47075.08 47075.08 904.80082 904.80082 Loop time of 122.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.892 hours/ns, 8.196 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.38 | 121.38 | 121.38 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40474 | 0.40474 | 0.40474 | 0.0 | 0.33 Other | | 0.1006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792064 ave 792064 max 792064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792064 Ave neighs/atom = 198.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971581896339, Press = 1.64542632012628 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13732.001 -13732.001 -13907.332 -13907.332 339.18981 339.18981 47075.08 47075.08 904.80082 904.80082 14000 -13734.292 -13734.292 -13905.615 -13905.615 331.43652 331.43652 47050.639 47050.639 1827.9893 1827.9893 Loop time of 123.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.240 hours/ns, 8.113 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.58 | 122.58 | 122.58 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50717 | 0.50717 | 0.50717 | 0.0 | 0.41 Other | | 0.04075 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792790 ave 792790 max 792790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792790 Ave neighs/atom = 198.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935903781309, Press = 4.77651042033295 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13734.292 -13734.292 -13905.615 -13905.615 331.43652 331.43652 47050.639 47050.639 1827.9893 1827.9893 15000 -13732.059 -13732.059 -13903.122 -13903.122 330.93308 330.93308 47077.627 47077.627 1331.8721 1331.8721 Loop time of 122.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.097 hours/ns, 8.147 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.17 | 122.17 | 122.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44909 | 0.44909 | 0.44909 | 0.0 | 0.37 Other | | 0.02041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792888 ave 792888 max 792888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792888 Ave neighs/atom = 198.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.990663752093, Press = 8.80734378684764 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13732.059 -13732.059 -13903.122 -13903.122 330.93308 330.93308 47077.627 47077.627 1331.8721 1331.8721 16000 -13736.16 -13736.16 -13908.611 -13908.611 333.61919 333.61919 47108.834 47108.834 -277.38623 -277.38623 Loop time of 120.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.405 hours/ns, 8.316 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.62 | 119.62 | 119.62 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.13 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42089 | 0.42089 | 0.42089 | 0.0 | 0.35 Other | | 0.0605 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792462 ave 792462 max 792462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792462 Ave neighs/atom = 198.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.217281498782, Press = 8.10047361748877 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13736.16 -13736.16 -13908.611 -13908.611 333.61919 333.61919 47108.834 47108.834 -277.38623 -277.38623 17000 -13732.29 -13732.29 -13902.992 -13902.992 330.2352 330.2352 47135.834 47135.834 -460.53781 -460.53781 Loop time of 118.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.955 hours/ns, 8.429 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.02 | 118.02 | 118.02 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40734 | 0.40734 | 0.40734 | 0.0 | 0.34 Other | | 0.08079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792340 ave 792340 max 792340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792340 Ave neighs/atom = 198.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226523439046, Press = 3.76532853528013 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13732.29 -13732.29 -13902.992 -13902.992 330.2352 330.2352 47135.834 47135.834 -460.53781 -460.53781 18000 -13735.761 -13735.761 -13908.271 -13908.271 333.73209 333.73209 47160.186 47160.186 -1834.1936 -1834.1936 Loop time of 116.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.280 hours/ns, 8.605 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.65 | 115.65 | 115.65 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.11 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32507 | 0.32507 | 0.32507 | 0.0 | 0.28 Other | | 0.1001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792022 ave 792022 max 792022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792022 Ave neighs/atom = 198.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039575952467, Press = 2.22848260854336 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13735.761 -13735.761 -13908.271 -13908.271 333.73209 333.73209 47160.186 47160.186 -1834.1936 -1834.1936 19000 -13735.11 -13735.11 -13904.646 -13904.646 327.98018 327.98018 47153.721 47153.721 -1195.0648 -1195.0648 Loop time of 118.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.958 hours/ns, 8.428 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.19 | 118.19 | 118.19 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32708 | 0.32708 | 0.32708 | 0.0 | 0.28 Other | | 0.02079 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791924 ave 791924 max 791924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791924 Ave neighs/atom = 197.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.006845522481, Press = -0.457090415670647 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13735.11 -13735.11 -13904.646 -13904.646 327.98018 327.98018 47153.721 47153.721 -1195.0648 -1195.0648 20000 -13731.72 -13731.72 -13904.259 -13904.259 333.7889 333.7889 47149.349 47149.349 -886.51136 -886.51136 Loop time of 120.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.603 hours/ns, 8.267 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.48 | 120.48 | 120.48 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31707 | 0.31707 | 0.31707 | 0.0 | 0.26 Other | | 0.05071 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791842 ave 791842 max 791842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791842 Ave neighs/atom = 197.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89615126837, Press = -0.746187802493699 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13731.72 -13731.72 -13904.259 -13904.259 333.7889 333.7889 47149.349 47149.349 -886.51136 -886.51136 21000 -13736.279 -13736.279 -13906.654 -13906.654 329.60146 329.60146 47110.28 47110.28 -109.84241 -109.84241 Loop time of 114.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.688 hours/ns, 8.766 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.56 | 113.56 | 113.56 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090969 | 0.090969 | 0.090969 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36662 | 0.36662 | 0.36662 | 0.0 | 0.32 Other | | 0.06079 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792040 ave 792040 max 792040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792040 Ave neighs/atom = 198.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940283981882, Press = -0.155617155950285 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13736.279 -13736.279 -13906.654 -13906.654 329.60146 329.60146 47110.28 47110.28 -109.84241 -109.84241 22000 -13729.776 -13729.776 -13903.971 -13903.971 336.99214 336.99214 47103.734 47103.734 495.69081 495.69081 Loop time of 113.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.563 hours/ns, 8.801 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.12 | 113.12 | 113.12 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28762 | 0.28762 | 0.28762 | 0.0 | 0.25 Other | | 0.06101 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792524 ave 792524 max 792524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792524 Ave neighs/atom = 198.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.061698293958, Press = 1.55140593898037 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13729.776 -13729.776 -13903.971 -13903.971 336.99214 336.99214 47103.734 47103.734 495.69081 495.69081 23000 -13736.915 -13736.915 -13907.473 -13907.473 329.95665 329.95665 47116.978 47116.978 -446.06143 -446.06143 Loop time of 103.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.719 hours/ns, 9.672 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.92 | 102.92 | 102.92 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070433 | 0.070433 | 0.070433 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35581 | 0.35581 | 0.35581 | 0.0 | 0.34 Other | | 0.04743 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792132 ave 792132 max 792132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792132 Ave neighs/atom = 198.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.071835666321, Press = 2.80852957767202 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13736.915 -13736.915 -13907.473 -13907.473 329.95665 329.95665 47116.978 47116.978 -446.06143 -446.06143 24000 -13735.569 -13735.569 -13908.284 -13908.284 334.12748 334.12748 47170.459 47170.459 -2003.2519 -2003.2519 Loop time of 95.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.583 hours/ns, 10.449 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.312 | 95.312 | 95.312 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07047 | 0.07047 | 0.07047 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29702 | 0.29702 | 0.29702 | 0.0 | 0.31 Other | | 0.02045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792492 ave 792492 max 792492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792492 Ave neighs/atom = 198.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114330803919, Press = 0.699244976588934 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13735.569 -13735.569 -13908.284 -13908.284 334.12748 334.12748 47170.459 47170.459 -2003.2519 -2003.2519 25000 -13732.453 -13732.453 -13903.131 -13903.131 330.18654 330.18654 47184.603 47184.603 -1748.4537 -1748.4537 Loop time of 102.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.536 hours/ns, 9.734 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.14 | 102.14 | 102.14 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089952 | 0.089952 | 0.089952 | 0.0 | 0.09 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.45728 | 0.45728 | 0.45728 | 0.0 | 0.45 Other | | 0.04038 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791778 ave 791778 max 791778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791778 Ave neighs/atom = 197.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.135425752041, Press = -1.7663053810666 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13732.453 -13732.453 -13903.131 -13903.131 330.18654 330.18654 47184.603 47184.603 -1748.4537 -1748.4537 26000 -13731.077 -13731.077 -13907.914 -13907.914 342.10293 342.10293 47103.133 47103.133 33.276457 33.276457 Loop time of 102.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.340 hours/ns, 9.802 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.47 | 101.47 | 101.47 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13314 | 0.13314 | 0.13314 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38159 | 0.38159 | 0.38159 | 0.0 | 0.37 Other | | 0.04052 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791952 ave 791952 max 791952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791952 Ave neighs/atom = 197.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148611346116, Press = -2.10088806757708 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13731.077 -13731.077 -13907.914 -13907.914 342.10293 342.10293 47103.133 47103.133 33.276457 33.276457 27000 -13732.872 -13732.872 -13907.104 -13907.104 337.06458 337.06458 47056.746 47056.746 1514.1779 1514.1779 Loop time of 102.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.352 hours/ns, 9.798 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.43 | 101.43 | 101.43 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.47078 | 0.47078 | 0.47078 | 0.0 | 0.46 Other | | 0.02036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792858 ave 792858 max 792858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792858 Ave neighs/atom = 198.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288105541774, Press = -0.323162148984177 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13732.872 -13732.872 -13907.104 -13907.104 337.06458 337.06458 47056.746 47056.746 1514.1779 1514.1779 28000 -13734.659 -13734.659 -13909.306 -13909.306 337.86658 337.86658 47066.685 47066.685 879.26669 879.26669 Loop time of 97.9102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.197 hours/ns, 10.213 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 | 97.513 | 97.513 | 97.513 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07007 | 0.07007 | 0.07007 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26637 | 0.26637 | 0.26637 | 0.0 | 0.27 Other | | 0.06033 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793054 ave 793054 max 793054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793054 Ave neighs/atom = 198.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285623721529, Press = 0.533771838567402 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13734.659 -13734.659 -13909.306 -13909.306 337.86658 337.86658 47066.685 47066.685 879.26669 879.26669 29000 -13732.681 -13732.681 -13904.285 -13904.285 331.98035 331.98035 47077.246 47077.246 1207.1586 1207.1586 Loop time of 97.5866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.107 hours/ns, 10.247 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 | 97.119 | 97.119 | 97.119 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2764 | 0.2764 | 0.2764 | 0.0 | 0.28 Other | | 0.04037 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792950 ave 792950 max 792950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792950 Ave neighs/atom = 198.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.354151168144, Press = 1.64325546870191 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13732.681 -13732.681 -13904.285 -13904.285 331.98035 331.98035 47077.246 47077.246 1207.1586 1207.1586 30000 -13739.462 -13739.462 -13909.523 -13909.523 328.99471 328.99471 47056.76 47056.76 1125.7573 1125.7573 Loop time of 96.6625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.851 hours/ns, 10.345 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.179 | 96.179 | 96.179 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13 | 0.13 | 0.13 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27254 | 0.27254 | 0.27254 | 0.0 | 0.28 Other | | 0.08044 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792590 ave 792590 max 792590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792590 Ave neighs/atom = 198.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294747534832, Press = 2.76371328907696 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13739.462 -13739.462 -13909.523 -13909.523 328.99471 328.99471 47056.76 47056.76 1125.7573 1125.7573 31000 -13735.909 -13735.909 -13907.886 -13907.886 332.70057 332.70057 47099.855 47099.855 103.83777 103.83777 Loop time of 110.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.718 hours/ns, 9.043 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 | 110.02 | 110.02 | 110.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092006 | 0.092006 | 0.092006 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42644 | 0.42644 | 0.42644 | 0.0 | 0.39 Other | | 0.04061 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792976 ave 792976 max 792976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792976 Ave neighs/atom = 198.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.29556829328, Press = 3.75857526371337 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13735.909 -13735.909 -13907.886 -13907.886 332.70057 332.70057 47099.855 47099.855 103.83777 103.83777 32000 -13737.905 -13737.905 -13908.428 -13908.428 329.8874 329.8874 47162.474 47162.474 -1890.0249 -1890.0249 Loop time of 108.695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.193 hours/ns, 9.200 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.15 | 108.15 | 108.15 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37635 | 0.37635 | 0.37635 | 0.0 | 0.35 Other | | 0.06061 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792568 ave 792568 max 792568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792568 Ave neighs/atom = 198.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30292030113, Press = 3.47484234529195 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13737.905 -13737.905 -13908.428 -13908.428 329.8874 329.8874 47162.474 47162.474 -1890.0249 -1890.0249 33000 -13739.464 -13739.464 -13910.32 -13910.32 330.53263 330.53263 47161.803 47161.803 -2134.8977 -2134.8977 Loop time of 98.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.441 hours/ns, 10.123 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.243 | 98.243 | 98.243 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19054 | 0.19054 | 0.19054 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33236 | 0.33236 | 0.33236 | 0.0 | 0.34 Other | | 0.02043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791772 ave 791772 max 791772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791772 Ave neighs/atom = 197.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.243668626969, Press = 0.637248964837385 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13739.464 -13739.464 -13910.32 -13910.32 330.53263 330.53263 47161.803 47161.803 -2134.8977 -2134.8977 34000 -13732.5 -13732.5 -13903.06 -13903.06 329.95863 329.95863 47150.714 47150.714 -864.81566 -864.81566 Loop time of 96.7931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.887 hours/ns, 10.331 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.4 | 96.4 | 96.4 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22608 | 0.22608 | 0.22608 | 0.0 | 0.23 Other | | 0.05673 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791874 ave 791874 max 791874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791874 Ave neighs/atom = 197.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.200051485046, Press = 0.222447934307934 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13732.5 -13732.5 -13903.06 -13903.06 329.95863 329.95863 47150.714 47150.714 -864.81566 -864.81566 35000 -13738.528 -13738.528 -13908.064 -13908.064 327.97907 327.97907 47111.96 47111.96 -362.94764 -362.94764 Loop time of 92.6854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.746 hours/ns, 10.789 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.378 | 92.378 | 92.378 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090499 | 0.090499 | 0.090499 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17677 | 0.17677 | 0.17677 | 0.0 | 0.19 Other | | 0.04055 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791758 ave 791758 max 791758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791758 Ave neighs/atom = 197.94 Neighbor list builds = 0 Dangerous builds = 0 47107.31653288 LAMMPS calculation completed