LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8780684 2.8780684 2.8780684 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.780684 28.780684 28.780684) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.780684 28.780684 28.780684) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23839.8387891947 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_731771351835_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7586.4831 -7586.4831 -7672.5661 -7672.5661 333.15 333.15 23839.839 23839.839 3856.838 3856.838 1000 -7497.8148 -7497.8148 -7585.8181 -7585.8181 340.58179 340.58179 23976.677 23976.677 2023.1183 2023.1183 Loop time of 49.7 on 1 procs for 1000 steps with 2000 atoms Performance: 1.738 ns/day, 13.806 hours/ns, 20.121 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.068 | 49.068 | 49.068 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 0.29 Output | 0.00023784 | 0.00023784 | 0.00023784 | 0.0 | 0.00 Modify | 0.42256 | 0.42256 | 0.42256 | 0.0 | 0.85 Other | | 0.06721 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000.0 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7497.8148 -7497.8148 -7585.8181 -7585.8181 340.58179 340.58179 23976.677 23976.677 2023.1183 2023.1183 2000 -7495.6253 -7495.6253 -7585.1102 -7585.1102 346.31607 346.31607 23978.656 23978.656 2144.8125 2144.8125 Loop time of 47.6027 on 1 procs for 1000 steps with 2000 atoms Performance: 1.815 ns/day, 13.223 hours/ns, 21.007 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.002 | 47.002 | 47.002 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 0.28 Output | 0.00026795 | 0.00026795 | 0.00026795 | 0.0 | 0.00 Modify | 0.39754 | 0.39754 | 0.39754 | 0.0 | 0.84 Other | | 0.06791 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136250.0 ave 136250 max 136250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136250 Ave neighs/atom = 68.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7495.6253 -7495.6253 -7585.1102 -7585.1102 346.31607 346.31607 23978.656 23978.656 2144.8125 2144.8125 3000 -7500.0298 -7500.0298 -7586.6623 -7586.6623 335.27685 335.27685 23988.751 23988.751 744.07168 744.07168 Loop time of 44.4565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.349 hours/ns, 22.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.876 | 43.876 | 43.876 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.29 Output | 0.00031334 | 0.00031334 | 0.00031334 | 0.0 | 0.00 Modify | 0.38067 | 0.38067 | 0.38067 | 0.0 | 0.86 Other | | 0.06983 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136257.0 ave 136257 max 136257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136257 Ave neighs/atom = 68.128500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7500.0298 -7500.0298 -7586.6623 -7586.6623 335.27685 335.27685 23988.751 23988.751 744.07168 744.07168 4000 -7494.69 -7494.69 -7582.7704 -7582.7704 340.88024 340.88024 24015.329 24015.329 -194.94959 -194.94959 Loop time of 45.4564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.901 ns/day, 12.627 hours/ns, 21.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.881 | 44.881 | 44.881 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12968 | 0.12968 | 0.12968 | 0.0 | 0.29 Output | 0.00026753 | 0.00026753 | 0.00026753 | 0.0 | 0.00 Modify | 0.37728 | 0.37728 | 0.37728 | 0.0 | 0.83 Other | | 0.06789 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5349.00 ave 5349 max 5349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136219.0 ave 136219 max 136219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136219 Ave neighs/atom = 68.109500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7494.69 -7494.69 -7582.7704 -7582.7704 340.88024 340.88024 24015.329 24015.329 -194.94959 -194.94959 5000 -7499.8087 -7499.8087 -7584.2903 -7584.2903 326.95252 326.95252 24011.911 24011.911 -131.62235 -131.62235 Loop time of 45.8299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.885 ns/day, 12.731 hours/ns, 21.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.241 | 45.241 | 45.241 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13176 | 0.13176 | 0.13176 | 0.0 | 0.29 Output | 0.00015587 | 0.00015587 | 0.00015587 | 0.0 | 0.00 Modify | 0.38793 | 0.38793 | 0.38793 | 0.0 | 0.85 Other | | 0.06933 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136250.0 ave 136250 max 136250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136250 Ave neighs/atom = 68.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.216161188303, Press = 1331.1755367073 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7499.8087 -7499.8087 -7584.2903 -7584.2903 326.95252 326.95252 24011.911 24011.911 -131.62235 -131.62235 6000 -7497.3799 -7497.3799 -7584.3951 -7584.3951 336.75772 336.75772 24003.99 24003.99 189.71933 189.71933 Loop time of 45.0217 on 1 procs for 1000 steps with 2000 atoms Performance: 1.919 ns/day, 12.506 hours/ns, 22.212 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.425 | 44.425 | 44.425 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.29 Output | 0.00015319 | 0.00015319 | 0.00015319 | 0.0 | 0.00 Modify | 0.39726 | 0.39726 | 0.39726 | 0.0 | 0.88 Other | | 0.0685 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408.00 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136173.0 ave 136173 max 136173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136173 Ave neighs/atom = 68.086500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740546602034, Press = 133.669780115173 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7497.3799 -7497.3799 -7584.3951 -7584.3951 336.75772 336.75772 24003.99 24003.99 189.71933 189.71933 7000 -7497.9593 -7497.9593 -7584.1209 -7584.1209 333.45416 333.45416 24001.165 24001.165 734.17492 734.17492 Loop time of 44.8883 on 1 procs for 1000 steps with 2000 atoms Performance: 1.925 ns/day, 12.469 hours/ns, 22.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.28 | 44.28 | 44.28 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.29 Output | 0.00015121 | 0.00015121 | 0.00015121 | 0.0 | 0.00 Modify | 0.40586 | 0.40586 | 0.40586 | 0.0 | 0.90 Other | | 0.07023 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5327.00 ave 5327 max 5327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136223.0 ave 136223 max 136223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136223 Ave neighs/atom = 68.111500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.590686737508, Press = 88.5647757127863 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7497.9593 -7497.9593 -7584.1209 -7584.1209 333.45416 333.45416 24001.165 24001.165 734.17492 734.17492 8000 -7492.7262 -7492.7262 -7580.2384 -7580.2384 338.68139 338.68139 24031.432 24031.432 -1071.0905 -1071.0905 Loop time of 45.9728 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.770 hours/ns, 21.752 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.371 | 45.371 | 45.371 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13246 | 0.13246 | 0.13246 | 0.0 | 0.29 Output | 0.00015176 | 0.00015176 | 0.00015176 | 0.0 | 0.00 Modify | 0.40122 | 0.40122 | 0.40122 | 0.0 | 0.87 Other | | 0.06788 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136225.0 ave 136225 max 136225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136225 Ave neighs/atom = 68.112500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460265951925, Press = 67.2752805733482 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7492.7262 -7492.7262 -7580.2384 -7580.2384 338.68139 338.68139 24031.432 24031.432 -1071.0905 -1071.0905 9000 -7500.008 -7500.008 -7586.5205 -7586.5205 334.81222 334.81222 24009.957 24009.957 -669.8136 -669.8136 Loop time of 46.48 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.911 hours/ns, 21.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.882 | 45.882 | 45.882 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.28 Output | 0.00015272 | 0.00015272 | 0.00015272 | 0.0 | 0.00 Modify | 0.40004 | 0.40004 | 0.40004 | 0.0 | 0.86 Other | | 0.06722 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351.00 ave 5351 max 5351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136213.0 ave 136213 max 136213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136213 Ave neighs/atom = 68.106500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458842922942, Press = 30.1179397557054 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7500.008 -7500.008 -7586.5205 -7586.5205 334.81222 334.81222 24009.957 24009.957 -669.8136 -669.8136 10000 -7498.5974 -7498.5974 -7583.496 -7583.496 328.56627 328.56627 23990.186 23990.186 745.08703 745.08703 Loop time of 43.3134 on 1 procs for 1000 steps with 2000 atoms Performance: 1.995 ns/day, 12.032 hours/ns, 23.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.752 | 42.752 | 42.752 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.29 Output | 0.00015424 | 0.00015424 | 0.00015424 | 0.0 | 0.00 Modify | 0.37141 | 0.37141 | 0.37141 | 0.0 | 0.86 Other | | 0.06588 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136208.0 ave 136208 max 136208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136208 Ave neighs/atom = 68.104000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.705520694088, Press = 24.8442929727339 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7498.5974 -7498.5974 -7583.496 -7583.496 328.56627 328.56627 23990.186 23990.186 745.08703 745.08703 11000 -7493.3898 -7493.3898 -7580.5697 -7580.5697 337.39547 337.39547 23987.642 23987.642 1699.5378 1699.5378 Loop time of 47.264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.129 hours/ns, 21.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.646 | 46.646 | 46.646 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 0.28 Output | 0.00015339 | 0.00015339 | 0.00015339 | 0.0 | 0.00 Modify | 0.41385 | 0.41385 | 0.41385 | 0.0 | 0.88 Other | | 0.06954 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136229.0 ave 136229 max 136229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136229 Ave neighs/atom = 68.114500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.9691276543, Press = 18.5290737140595 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7493.3898 -7493.3898 -7580.5697 -7580.5697 337.39547 337.39547 23987.642 23987.642 1699.5378 1699.5378 12000 -7499.13 -7499.13 -7584.9133 -7584.9133 331.99018 331.99018 23962.891 23962.891 3982.1171 3982.1171 Loop time of 48.2852 on 1 procs for 1000 steps with 2000 atoms Performance: 1.789 ns/day, 13.413 hours/ns, 20.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.66 | 47.66 | 47.66 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13581 | 0.13581 | 0.13581 | 0.0 | 0.28 Output | 0.00020359 | 0.00020359 | 0.00020359 | 0.0 | 0.00 Modify | 0.42209 | 0.42209 | 0.42209 | 0.0 | 0.87 Other | | 0.06762 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5334.00 ave 5334 max 5334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136309.0 ave 136309 max 136309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136309 Ave neighs/atom = 68.154500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.200630380922, Press = 26.2589534800453 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7499.13 -7499.13 -7584.9133 -7584.9133 331.99018 331.99018 23962.891 23962.891 3982.1171 3982.1171 13000 -7500.2306 -7500.2306 -7584.7644 -7584.7644 327.15457 327.15457 23977.441 23977.441 1729.8374 1729.8374 Loop time of 45.0293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.919 ns/day, 12.508 hours/ns, 22.208 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.45 | 44.45 | 44.45 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.29 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.3846 | 0.3846 | 0.3846 | 0.0 | 0.85 Other | | 0.06617 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403.00 ave 5403 max 5403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136239.0 ave 136239 max 136239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136239 Ave neighs/atom = 68.119500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.991472716257, Press = 18.4278068907333 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7500.2306 -7500.2306 -7584.7644 -7584.7644 327.15457 327.15457 23977.441 23977.441 1729.8374 1729.8374 14000 -7495.4062 -7495.4062 -7582.6961 -7582.6961 337.82096 337.82096 23992.297 23992.297 1135.3757 1135.3757 Loop time of 41.8583 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.627 hours/ns, 23.890 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.316 | 41.316 | 41.316 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.29 Output | 0.00015382 | 0.00015382 | 0.00015382 | 0.0 | 0.00 Modify | 0.35606 | 0.35606 | 0.35606 | 0.0 | 0.85 Other | | 0.06559 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5343.00 ave 5343 max 5343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136326.0 ave 136326 max 136326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136326 Ave neighs/atom = 68.163000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.741828525939, Press = 14.0630368599314 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7495.4062 -7495.4062 -7582.6961 -7582.6961 337.82096 337.82096 23992.297 23992.297 1135.3757 1135.3757 15000 -7501.1125 -7501.1125 -7586.2435 -7586.2435 329.46561 329.46561 23960.112 23960.112 3391.5663 3391.5663 Loop time of 41.8512 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.625 hours/ns, 23.894 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.309 | 41.309 | 41.309 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 0.29 Output | 0.00015327 | 0.00015327 | 0.00015327 | 0.0 | 0.00 Modify | 0.35649 | 0.35649 | 0.35649 | 0.0 | 0.85 Other | | 0.06543 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136256.0 ave 136256 max 136256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136256 Ave neighs/atom = 68.128000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551402961141, Press = 7.74419896142188 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7501.1125 -7501.1125 -7586.2435 -7586.2435 329.46561 329.46561 23960.112 23960.112 3391.5663 3391.5663 16000 -7495.8485 -7495.8485 -7581.7082 -7581.7082 332.28591 332.28591 23973.287 23973.287 3427.1972 3427.1972 Loop time of 43.9675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.744 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.4 | 43.4 | 43.4 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.29 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.37508 | 0.37508 | 0.37508 | 0.0 | 0.85 Other | | 0.06569 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136245.0 ave 136245 max 136245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136245 Ave neighs/atom = 68.122500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280668529681, Press = 10.4777819686089 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7495.8485 -7495.8485 -7581.7082 -7581.7082 332.28591 332.28591 23973.287 23973.287 3427.1972 3427.1972 17000 -7501.0324 -7501.0324 -7586.2751 -7586.2751 329.89826 329.89826 23965.263 23965.263 2731.0924 2731.0924 Loop time of 51.4959 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.304 hours/ns, 19.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.844 | 50.844 | 50.844 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.28 Output | 0.00019411 | 0.00019411 | 0.00019411 | 0.0 | 0.00 Modify | 0.44466 | 0.44466 | 0.44466 | 0.0 | 0.86 Other | | 0.06533 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136299.0 ave 136299 max 136299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136299 Ave neighs/atom = 68.149500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.109516691203, Press = 7.88649704373255 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7501.0324 -7501.0324 -7586.2751 -7586.2751 329.89826 329.89826 23965.263 23965.263 2731.0924 2731.0924 18000 -7493.9463 -7493.9463 -7580.4333 -7580.4333 334.7136 334.7136 23995.623 23995.623 1182.2569 1182.2569 Loop time of 53.1159 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.754 hours/ns, 18.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.456 | 52.456 | 52.456 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14273 | 0.14273 | 0.14273 | 0.0 | 0.27 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.45056 | 0.45056 | 0.45056 | 0.0 | 0.85 Other | | 0.06666 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398.00 ave 5398 max 5398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136261.0 ave 136261 max 136261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136261 Ave neighs/atom = 68.130500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158067462159, Press = 5.67047055380583 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7493.9463 -7493.9463 -7580.4333 -7580.4333 334.7136 334.7136 23995.623 23995.623 1182.2569 1182.2569 19000 -7498.9076 -7498.9076 -7584.0032 -7584.0032 329.32864 329.32864 23978.911 23978.911 1962.5145 1962.5145 Loop time of 52.4308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.648 ns/day, 14.564 hours/ns, 19.073 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.776 | 51.776 | 51.776 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 0.27 Output | 0.00015658 | 0.00015658 | 0.00015658 | 0.0 | 0.00 Modify | 0.44808 | 0.44808 | 0.44808 | 0.0 | 0.85 Other | | 0.06692 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339.00 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136247.0 ave 136247 max 136247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136247 Ave neighs/atom = 68.123500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.380488758532, Press = 0.63286806167208 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7498.9076 -7498.9076 -7584.0032 -7584.0032 329.32864 329.32864 23978.911 23978.911 1962.5145 1962.5145 20000 -7496.0434 -7496.0434 -7584.5496 -7584.5496 342.52803 342.52803 23971.389 23971.389 3012.8645 3012.8645 Loop time of 51.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.662 ns/day, 14.442 hours/ns, 19.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.334 | 51.334 | 51.334 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.27 Output | 0.00023886 | 0.00023886 | 0.00023886 | 0.0 | 0.00 Modify | 0.44769 | 0.44769 | 0.44769 | 0.0 | 0.86 Other | | 0.06634 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136227.0 ave 136227 max 136227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136227 Ave neighs/atom = 68.113500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453152468567, Press = 1.26610694034176 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7496.0434 -7496.0434 -7584.5496 -7584.5496 342.52803 342.52803 23971.389 23971.389 3012.8645 3012.8645 21000 -7497.5416 -7497.5416 -7582.3907 -7582.3907 328.37476 328.37476 23996.268 23996.268 919.12958 919.12958 Loop time of 51.2804 on 1 procs for 1000 steps with 2000 atoms Performance: 1.685 ns/day, 14.245 hours/ns, 19.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.635 | 50.635 | 50.635 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13857 | 0.13857 | 0.13857 | 0.0 | 0.27 Output | 0.00015119 | 0.00015119 | 0.00015119 | 0.0 | 0.00 Modify | 0.43986 | 0.43986 | 0.43986 | 0.0 | 0.86 Other | | 0.06651 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136276.0 ave 136276 max 136276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136276 Ave neighs/atom = 68.138000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268166673838, Press = 3.89856402815174 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7497.5416 -7497.5416 -7582.3907 -7582.3907 328.37476 328.37476 23996.268 23996.268 919.12958 919.12958 22000 -7499.4592 -7499.4592 -7585.3488 -7585.3488 332.40157 332.40157 23985.262 23985.262 915.27951 915.27951 Loop time of 46.9204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.033 hours/ns, 21.313 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.34 | 46.34 | 46.34 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.27 Output | 0.00015265 | 0.00015265 | 0.00015265 | 0.0 | 0.00 Modify | 0.38761 | 0.38761 | 0.38761 | 0.0 | 0.83 Other | | 0.06391 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5343.00 ave 5343 max 5343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136249.0 ave 136249 max 136249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136249 Ave neighs/atom = 68.124500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.225883386534, Press = 3.61250055876526 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7499.4592 -7499.4592 -7585.3488 -7585.3488 332.40157 332.40157 23985.262 23985.262 915.27951 915.27951 23000 -7496.3137 -7496.3137 -7581.9882 -7581.9882 331.56922 331.56922 24028.018 24028.018 -1469.2704 -1469.2704 Loop time of 52.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 1.633 ns/day, 14.700 hours/ns, 18.897 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.262 | 52.262 | 52.262 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 0.27 Output | 0.00015331 | 0.00015331 | 0.00015331 | 0.0 | 0.00 Modify | 0.4458 | 0.4458 | 0.4458 | 0.0 | 0.84 Other | | 0.06668 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398.00 ave 5398 max 5398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136247.0 ave 136247 max 136247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136247 Ave neighs/atom = 68.123500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028281524765, Press = 3.58694468593234 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7496.3137 -7496.3137 -7581.9882 7595.8035 -7595.8035 287.85625 287.85625 23958.054 23958.054 1559.7467 1559.7467 24000 -7517.3219 -7517.3219 -7592.8088 -7592.8088 292.14231 292.14231 23995.113 23995.113 -812.64632 -812.64632 Loop time of 45.2914 on 1 procs for 1000 steps with 2000 atoms Performance: 1.908 ns/day, 12.581 hours/ns, 22.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.748 | 44.748 | 44.748 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.28 Output | 0.00015764 | 0.00015764 | 0.00015764 | 0.0 | 0.00 Modify | 0.35617 | 0.35617 | 0.35617 | 0.0 | 0.79 Other | | 0.06149 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136187.0 ave 136187 max 136187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136187 Ave neighs/atom = 68.093500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.34709602635, Press = 0.305996947210192 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7517.3219 -7517.3219 -7592.8088 -7592.8088 292.14231 292.14231 23995.113 23995.113 -812.64632 -812.64632 25000 -7519.7727 -7519.7727 -7595.8283 -7595.8283 294.3432 294.3432 23961.122 23961.122 1395.9088 1395.9088 Loop time of 46.4366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.899 hours/ns, 21.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.89 | 45.89 | 45.89 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.27 Output | 0.00015987 | 0.00015987 | 0.00015987 | 0.0 | 0.00 Modify | 0.35983 | 0.35983 | 0.35983 | 0.0 | 0.77 Other | | 0.06153 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136156.0 ave 136156 max 136156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136156 Ave neighs/atom = 68.078000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414016011133, Press = 2.79851103364567 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7519.7727 -7519.7727 -7595.8283 -7595.8283 294.3432 294.3432 23961.122 23961.122 1395.9088 1395.9088 26000 -7513.6293 -7513.6293 -7589.6222 -7589.6222 294.10042 294.10042 24035.857 24035.857 -3639.4151 -3639.4151 Loop time of 46.2258 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.841 hours/ns, 21.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.678 | 45.678 | 45.678 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12511 | 0.12511 | 0.12511 | 0.0 | 0.27 Output | 0.00015717 | 0.00015717 | 0.00015717 | 0.0 | 0.00 Modify | 0.36108 | 0.36108 | 0.36108 | 0.0 | 0.78 Other | | 0.06114 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136213.0 ave 136213 max 136213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136213 Ave neighs/atom = 68.106500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494129322598, Press = 1.82635285767428 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7513.6293 -7513.6293 -7589.6222 -7589.6222 294.10042 294.10042 24035.857 24035.857 -3639.4151 -3639.4151 27000 -7519.1887 -7519.1887 -7593.8744 -7593.8744 289.04133 289.04133 23950.115 23950.115 3091.9483 3091.9483 Loop time of 46.3739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.863 ns/day, 12.882 hours/ns, 21.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.828 | 45.828 | 45.828 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.27 Output | 0.00015627 | 0.00015627 | 0.00015627 | 0.0 | 0.00 Modify | 0.35947 | 0.35947 | 0.35947 | 0.0 | 0.78 Other | | 0.06045 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367.00 ave 5367 max 5367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136118.0 ave 136118 max 136118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136118 Ave neighs/atom = 68.059000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528799784878, Press = -0.421563816807206 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7519.1887 -7519.1887 -7593.8744 -7593.8744 289.04133 289.04133 23950.115 23950.115 3091.9483 3091.9483 28000 -7518.9944 -7518.9944 -7594.8555 -7594.8555 293.59025 293.59025 23985.87 23985.87 -324.87031 -324.87031 Loop time of 48.1558 on 1 procs for 1000 steps with 2000 atoms Performance: 1.794 ns/day, 13.377 hours/ns, 20.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.579 | 47.579 | 47.579 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.27 Output | 0.00028859 | 0.00028859 | 0.00028859 | 0.0 | 0.00 Modify | 0.38315 | 0.38315 | 0.38315 | 0.0 | 0.80 Other | | 0.06261 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136225.0 ave 136225 max 136225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136225 Ave neighs/atom = 68.112500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.536953458075, Press = 2.08824926299504 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7518.9944 -7518.9944 -7594.8555 -7594.8555 293.59025 293.59025 23985.87 23985.87 -324.87031 -324.87031 29000 -7516.1649 -7516.1649 -7592.6756 -7592.6756 296.10468 296.10468 23983.006 23983.006 553.22174 553.22174 Loop time of 51.7249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.368 hours/ns, 19.333 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.066 | 51.066 | 51.066 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14455 | 0.14455 | 0.14455 | 0.0 | 0.28 Output | 0.00015676 | 0.00015676 | 0.00015676 | 0.0 | 0.00 Modify | 0.44677 | 0.44677 | 0.44677 | 0.0 | 0.86 Other | | 0.06758 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136168.0 ave 136168 max 136168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136168 Ave neighs/atom = 68.084000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.50899571722, Press = 0.0401062858372344 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7516.1649 -7516.1649 -7592.6756 -7592.6756 296.10468 296.10468 23983.006 23983.006 553.22174 553.22174 30000 -7518.7395 -7518.7395 -7595.7654 -7595.7654 298.0984 298.0984 23978.632 23978.632 -59.033447 -59.033447 Loop time of 51.5206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.677 ns/day, 14.311 hours/ns, 19.410 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.876 | 50.876 | 50.876 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1408 | 0.1408 | 0.1408 | 0.0 | 0.27 Output | 0.00015597 | 0.00015597 | 0.00015597 | 0.0 | 0.00 Modify | 0.43716 | 0.43716 | 0.43716 | 0.0 | 0.85 Other | | 0.06697 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396.00 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136204.0 ave 136204 max 136204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136204 Ave neighs/atom = 68.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4759466132, Press = 3.39754677444353 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7518.7395 -7518.7395 -7595.7654 -7595.7654 298.0984 298.0984 23978.632 23978.632 -59.033447 -59.033447 31000 -7518.4116 -7518.4116 -7594.6074 -7594.6074 294.88575 294.88575 23984.117 23984.117 -104.06483 -104.06483 Loop time of 52.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 1.654 ns/day, 14.506 hours/ns, 19.149 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.566 | 51.566 | 51.566 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1432 | 0.1432 | 0.1432 | 0.0 | 0.27 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.44674 | 0.44674 | 0.44674 | 0.0 | 0.86 Other | | 0.06741 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136154.0 ave 136154 max 136154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136154 Ave neighs/atom = 68.077000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40544384411, Press = 1.1554894677614 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7518.4116 -7518.4116 -7594.6074 -7594.6074 294.88575 294.88575 23984.117 23984.117 -104.06483 -104.06483 32000 -7519.3001 -7519.3001 -7595.0741 -7595.0741 293.25308 293.25308 23980.025 23980.025 -323.81325 -323.81325 Loop time of 53.9316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.981 hours/ns, 18.542 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.271 | 53.271 | 53.271 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.27 Output | 0.00015706 | 0.00015706 | 0.00015706 | 0.0 | 0.00 Modify | 0.44635 | 0.44635 | 0.44635 | 0.0 | 0.83 Other | | 0.06789 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136161.0 ave 136161 max 136161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136161 Ave neighs/atom = 68.080500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.294107350653, Press = 3.85794357147239 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7519.3001 -7519.3001 -7595.0741 -7595.0741 293.25308 293.25308 23980.025 23980.025 -323.81325 -323.81325 33000 -7519.4311 -7519.4311 -7595.8754 -7595.8754 295.8476 295.8476 23989.929 23989.929 -606.92378 -606.92378 Loop time of 52.0779 on 1 procs for 1000 steps with 2000 atoms Performance: 1.659 ns/day, 14.466 hours/ns, 19.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.42 | 51.42 | 51.42 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14414 | 0.14414 | 0.14414 | 0.0 | 0.28 Output | 0.00016694 | 0.00016694 | 0.00016694 | 0.0 | 0.00 Modify | 0.44657 | 0.44657 | 0.44657 | 0.0 | 0.86 Other | | 0.06677 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398.00 ave 5398 max 5398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 136131.0 ave 136131 max 136131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136131 Ave neighs/atom = 68.065500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168458216616, Press = 0.503906861123731 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7538.3579 -7538.3579 -7606.3948 -7606.3948 263.30966 263.30966 23931.992 23931.992 1611.1658 1611.1658 34000 -7540.5185 -7540.5185 -7606.0818 -7606.0818 253.73657 253.73657 23934.476 23934.476 1265.6753 1265.6753 Loop time of 49.55 on 1 procs for 1000 steps with 2000 atoms Performance: 1.744 ns/day, 13.764 hours/ns, 20.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.899 | 48.899 | 48.899 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14362 | 0.14362 | 0.14362 | 0.0 | 0.29 Output | 0.00018738 | 0.00018738 | 0.00018738 | 0.0 | 0.00 Modify | 0.44063 | 0.44063 | 0.44063 | 0.0 | 0.89 Other | | 0.06688 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404.00 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136102.0 ave 136102 max 136102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136102 Ave neighs/atom = 68.051000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176542284099, Press = -1.33656539233491 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7540.5185 -7540.5185 -7606.0818 -7606.0818 253.73657 253.73657 23934.476 23934.476 1265.6753 1265.6753 35000 -7541.519 -7541.519 -7605.8564 -7605.8564 248.99218 248.99218 23940.528 23940.528 887.96102 887.96102 Loop time of 50.1732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.722 ns/day, 13.937 hours/ns, 19.931 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.508 | 49.508 | 49.508 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.30 Output | 0.00024746 | 0.00024746 | 0.00024746 | 0.0 | 0.00 Modify | 0.45067 | 0.45067 | 0.45067 | 0.0 | 0.90 Other | | 0.06628 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136104.0 ave 136104 max 136104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136104 Ave neighs/atom = 68.052000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184409634972, Press = -1.59981593486859 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7541.519 -7541.519 -7605.8564 -7605.8564 248.99218 248.99218 23940.528 23940.528 887.96102 887.96102 36000 -7538.5911 -7538.5911 -7605.3846 -7605.3846 258.49802 258.49802 23960.152 23960.152 -235.74955 -235.74955 Loop time of 50.6899 on 1 procs for 1000 steps with 2000 atoms Performance: 1.704 ns/day, 14.081 hours/ns, 19.728 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.036 | 50.036 | 50.036 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14523 | 0.14523 | 0.14523 | 0.0 | 0.29 Output | 0.00019243 | 0.00019243 | 0.00019243 | 0.0 | 0.00 Modify | 0.44265 | 0.44265 | 0.44265 | 0.0 | 0.87 Other | | 0.06564 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136090.0 ave 136090 max 136090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136090 Ave neighs/atom = 68.045000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.18263443992, Press = -1.42296279305974 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7538.5911 -7538.5911 -7605.3846 -7605.3846 258.49802 258.49802 23960.152 23960.152 -235.74955 -235.74955 37000 -7543.431 -7543.431 -7606.6557 -7606.6557 244.68599 244.68599 23948.252 23948.252 519.31693 519.31693 Loop time of 50.6498 on 1 procs for 1000 steps with 2000 atoms Performance: 1.706 ns/day, 14.069 hours/ns, 19.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.989 | 49.989 | 49.989 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14629 | 0.14629 | 0.14629 | 0.0 | 0.29 Output | 0.00024614 | 0.00024614 | 0.00024614 | 0.0 | 0.00 Modify | 0.449 | 0.449 | 0.449 | 0.0 | 0.89 Other | | 0.06557 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136127.0 ave 136127 max 136127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136127 Ave neighs/atom = 68.063500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125381097782, Press = -3.26506308466987 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7543.431 -7543.431 -7606.6557 -7606.6557 244.68599 244.68599 23948.252 23948.252 519.31693 519.31693 38000 -7539.1973 -7539.1973 -7604.0357 -7604.0357 250.93142 250.93142 23953.172 23953.172 523.52771 523.52771 Loop time of 46.3082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.866 ns/day, 12.863 hours/ns, 21.594 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.708 | 45.708 | 45.708 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.29 Output | 0.00015551 | 0.00015551 | 0.00015551 | 0.0 | 0.00 Modify | 0.39901 | 0.39901 | 0.39901504 | 0.0 | 0.88 Other | | 0.06933 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136184.0 ave 136184 max 136184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136184 Ave neighs/atom = 68.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.423788240562, Press = 0.312773963572431 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7510.1212 -7510.1212 -7590.3955 -7590.3955 310.6699 310.6699 24010.328 24010.328 -1538.6313 -1538.6313 39000 -7508.8348 -7508.8348 -7588.9529 -7588.9529 310.06536 310.06536 24040.364 24040.364 -3742.859 -3742.859 Loop time of 52.5502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.644 ns/day, 14.597 hours/ns, 19.029 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.914 | 51.914 | 51.914 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13974 | 0.13974 | 0.13974 | 0.0 | 0.27 Output | 0.00015401 | 0.00015401 | 0.00015401 | 0.0 | 0.00 Modify | 0.42973 | 0.42973 | 0.42973 | 0.0 | 0.82 Other | | 0.06607 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5352.00 ave 5352 max 5352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136161.0 ave 136161 max 136161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136161 Ave neighs/atom = 68.080500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.446895129298, Press = -2.54158165327566 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7508.8348 -7508.8348 -7588.9529 -7588.9529 310.06536 310.06536 24040.364 24040.364 -3742.859 -3742.859 40000 -7507.9983 -7507.9983 -7588.4881 -7588.4881 311.50369 311.50369 23979.852 23979.852 939.64579 939.64579 Loop time of 50.746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.703 ns/day, 14.096 hours/ns, 19.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.106 | 50.106 | 50.106 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1403 | 0.1403 | 0.1403 | 0.0 | 0.28 Output | 0.00015582 | 0.00015582 | 0.00015582 | 0.0 | 0.00 Modify | 0.43301 | 0.43301 | 0.43301 | 0.0 | 0.85 Other | | 0.06684 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5342.00 ave 5342 max 5342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136155.0 ave 136155 max 136155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136155 Ave neighs/atom = 68.077500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.377675282482, Press = -2.8666043586122 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7507.9983 -7507.9983 -7588.4881 -7588.4881 311.50369 311.50369 23979.852 23979.852 939.64579 939.64579 41000 -7508.0103 -7508.0103 -7589.8464 -7589.8464 316.7141 316.7141 23970.939 23970.939 2359.5987 2359.5987 Loop time of 47.0557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.071 hours/ns, 21.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.489 | 46.489 | 46.489 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12865 | 0.12865 | 0.12865 | 0.0 | 0.27 Output | 0.00015464 | 0.00015464 | 0.00015464 | 0.0 | 0.00 Modify | 0.37521 | 0.37521 | 0.37521 | 0.0 | 0.80 Other | | 0.06265 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136178.0 ave 136178 max 136178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136178 Ave neighs/atom = 68.089000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.413635251256, Press = 0.659125488944316 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7508.0103 -7508.0103 -7589.8464 -7589.8464 316.7141 316.7141 23970.939 23970.939 2359.5987 2359.5987 42000 -7506.3932 -7506.3932 -7587.0733 -7587.0733 312.24047 312.24047 24006.44 24006.44 -492.61702 -492.61702 Loop time of 53.1862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.624 ns/day, 14.774 hours/ns, 18.802 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.533 | 52.533 | 52.533 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.27 Output | 0.00015683 | 0.00015683 | 0.00015683 | 0.0 | 0.00 Modify | 0.44307 | 0.44307 | 0.44307 | 0.0 | 0.83 Other | | 0.06714 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136225.0 ave 136225 max 136225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136225 Ave neighs/atom = 68.112500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.424489201601, Press = 0.360438227957379 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7506.3932 -7506.3932 -7587.0733 -7587.0733 312.24047 312.24047 24006.44 24006.44 -492.61702 -492.61702 43000 -7510.4999 -7510.4999 -7591.7588 -7591.7588 314.48031 314.48031 24005.593 24005.593 -940.95738 -940.95738 Loop time of 51.623 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.340 hours/ns, 19.371 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.969 | 50.969 | 50.969 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.28 Output | 0.00019412 | 0.00019412 | 0.00019412 | 0.0 | 0.00 Modify | 0.44309 | 0.44309 | 0.44309 | 0.0 | 0.86 Other | | 0.06785 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136190.0 ave 136190 max 136190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136190 Ave neighs/atom = 68.095000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.483124323973, Press = -0.114222731027117 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7510.4999 -7510.4999 -7591.7588 -7591.7588 314.48031 314.48031 24005.593 24005.593 -940.95738 -940.95738 44000 -7506.4047 -7506.4047 -7587.2544 -7587.2544 312.89647 312.89647 24023.795 24023.795 -1706.3813 -1706.3813 Loop time of 41.3675 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.491 hours/ns, 24.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.825 | 40.825 | 40.825 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.29 Output | 0.00015407 | 0.00015407 | 0.00015407 | 0.0 | 0.00 Modify | 0.35625 | 0.35625 | 0.35625 | 0.0 | 0.86 Other | | 0.06573 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136201.0 ave 136201 max 136201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136201 Ave neighs/atom = 68.100500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.460611905228, Press = -2.24949728691875 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7506.4047 -7506.4047 -7587.2544 -7587.2544 312.89647 312.89647 24023.795 24023.795 -1706.3813 -1706.3813 45000 -7511.0727 -7511.0727 -7590.295 -7590.295 306.59832 306.59832 23948.219 23948.219 2786.7164 2786.7164 Loop time of 41.3137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.476 hours/ns, 24.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.772 | 40.772 | 40.772 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.29 Output | 0.00015297 | 0.00015297 | 0.00015297 | 0.0 | 0.00 Modify | 0.35669 | 0.35669 | 0.35669 | 0.0 | 0.86 Other | | 0.06571 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5340.00 ave 5340 max 5340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136193.0 ave 136193 max 136193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136193 Ave neighs/atom = 68.096500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.456524315471, Press = -1.2449554112409 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7511.0727 -7511.0727 -7590.295 -7590.295 306.59832 306.59832 23948.219 23948.219 2786.7164 2786.7164 46000 -7506.6168 -7506.6168 -7589.3143 -7589.3143 320.04776 320.04776 23990.693 23990.693 404.36144 404.36144 Loop time of 41.3104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.475 hours/ns, 24.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.767 | 40.767 | 40.767 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 0.29 Output | 0.00015319 | 0.00015319 | 0.00015319 | 0.0 | 0.00 Modify | 0.35583 | 0.35583 | 0.35583 | 0.0 | 0.86 Other | | 0.06621 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136252.0 ave 136252 max 136252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136252 Ave neighs/atom = 68.126000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.432680730152, Press = 0.628131000250695 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7506.6168 -7506.6168 -7589.3143 -7589.3143 320.04776 320.04776 23990.693 23990.693 404.36144 404.36144 47000 -7513.97 -7513.97 -7592.524 -7592.524 304.01187 304.01187 24002.239 24002.239 -1745.5329 -1745.5329 Loop time of 41.2238 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.451 hours/ns, 24.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.683 | 40.683 | 40.683 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.29 Output | 0.00015345 | 0.00015345 | 0.00015345 | 0.0 | 0.00 Modify | 0.35534 | 0.35534 | 0.35534 | 0.0 | 0.86 Other | | 0.06612 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5336.00 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136180.0 ave 136180 max 136180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136180 Ave neighs/atom = 68.090000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.398073726688, Press = -1.14978438279917 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7513.97 -7513.97 -7592.524 -7592.524 304.01187 304.01187 24002.239 24002.239 -1745.5329 -1745.5329 48000 -7506.7691 -7506.7691 -7589.2165 -7589.2165 319.08004 319.08004 23995.31 23995.31 -79.991086 -79.991086 Loop time of 41.2565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.460 hours/ns, 24.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.715 | 40.715 | 40.715 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11981 | 0.11981 | 0.11981 | 0.0 | 0.29 Output | 0.0001518 | 0.0001518 | 0.0001518 | 0.0 | 0.00 Modify | 0.35546 | 0.35546 | 0.35546 | 0.0 | 0.86 Other | | 0.06593 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136168.0 ave 136168 max 136168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136168 Ave neighs/atom = 68.084000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.387045576509, Press = -1.64284782544034 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7506.7691 -7506.7691 -7589.2165 -7589.2165 319.08004 319.08004 23995.31 23995.31 -79.991086 -79.991086 49000 -7507.3703 -7507.3703 -7588.9771 -7588.9771 315.82681 315.82681 23887.726 23887.726 8065.152 8065.152 Loop time of 41.255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.460 hours/ns, 24.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.713 | 40.713 | 40.713 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.29 Output | 0.00015596 | 0.00015596 | 0.00015596 | 0.0 | 0.00 Modify | 0.35513 | 0.35513 | 0.35513 | 0.0 | 0.86 Other | | 0.06602 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404.00 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136173.0 ave 136173 max 136173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136173 Ave neighs/atom = 68.086500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.399104785545, Press = 0.053115206455038 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7507.3703 -7507.3703 -7588.9771 -7588.9771 315.82681 315.82681 23887.726 23887.726 8065.152 8065.152 50000 -7511.7219 -7511.7219 -7589.9303 -7589.9303 302.67491 302.67491 23992.992 23992.992 -211.87185 -211.87185 Loop time of 47.4926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.819 ns/day, 13.192 hours/ns, 21.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.885 | 46.885 | 46.885 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.28 Output | 0.00020141 | 0.00020141 | 0.00020141 | 0.0 | 0.00 Modify | 0.40533 | 0.40533 | 0.40533 | 0.0 | 0.85 Other | | 0.06766 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136299.0 ave 136299 max 136299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136299 Ave neighs/atom = 68.149500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.407019353009, Press = 0.824117696761332 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7511.7219 -7511.7219 -7589.9303 -7589.9303 302.67491 302.67491 23992.992 23992.992 -211.87185 -211.87185 51000 -7507.3003 -7507.3003 -7587.9143 -7587.9143 311.98466 311.98466 24025.141 24025.141 -2010.2393 -2010.2393 Loop time of 51.7076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.363 hours/ns, 19.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.053 | 51.053 | 51.053 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 0.28 Output | 0.00019356 | 0.00019356 | 0.00019356 | 0.0 | 0.00 Modify | 0.4433 | 0.4433 | 0.4433 | 0.0 | 0.86 Other | | 0.06766 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136200.0 ave 136200 max 136200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136200 Ave neighs/atom = 68.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.360120406406, Press = -0.661314789286282 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7507.3003 -7507.3003 -7587.9143 -7587.9143 311.98466 311.98466 24025.141 24025.141 -2010.2393 -2010.2393 52000 -7509.7532 -7509.7532 -7590.4924 -7590.4924 312.46913 312.46913 24011.628 24011.628 -1241.986 -1241.986 Loop time of 48.3015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.789 ns/day, 13.417 hours/ns, 20.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.711 | 47.711 | 47.711 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 0.28 Output | 0.00014312 | 0.00014312 | 0.00014312 | 0.0 | 0.00 Modify | 0.39273 | 0.39273 | 0.39273 | 0.0 | 0.81 Other | | 0.06481 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136154.0 ave 136154 max 136154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136154 Ave neighs/atom = 68.077000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.358290903925, Press = -0.923527984341017 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7509.7532 -7509.7532 -7590.4924 -7590.4924 312.46913 312.46913 24011.628 24011.628 -1241.986 -1241.986 53000 -7506.377 -7506.377 -7588.3674 -7588.3674 317.31121 317.31121 23992.579 23992.579 -26.470233 -26.470233 Loop time of 41.0768 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.410 hours/ns, 24.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.537 | 40.537 | 40.537 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11992 | 0.11992 | 0.11992 | 0.0 | 0.29 Output | 0.00015294 | 0.00015294 | 0.00015294 | 0.0 | 0.00 Modify | 0.3534 | 0.3534 | 0.3534 | 0.0 | 0.86 Other | | 0.06672 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136181.0 ave 136181 max 136181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136181 Ave neighs/atom = 68.090500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.383701078728, Press = -0.417591452148483 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7506.377 -7506.377 -7588.3674 -7588.3674 317.31121 317.31121 23992.579 23992.579 -26.470233 -26.470233 54000 -7506.942 -7506.942 -7587.4345 -7587.4345 311.51439 311.51439 23993.744 23993.744 486.69112 486.69112 Loop time of 41.1834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.440 hours/ns, 24.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.644 | 40.644 | 40.644 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11957 | 0.11957 | 0.11957 | 0.0 | 0.29 Output | 0.00015191 | 0.00015191 | 0.00015191 | 0.0 | 0.00 Modify | 0.35362 | 0.35362 | 0.35362 | 0.0 | 0.86 Other | | 0.06659 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396.00 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136192.0 ave 136192 max 136192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136192 Ave neighs/atom = 68.096000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.393516084711, Press = 0.21589027596551 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7506.942 -7506.942 -7587.4345 -7587.4345 311.51439 311.51439 23993.744 23993.744 486.69112 486.69112 55000 -7508.8344 -7508.8344 -7591.0833 -7591.0833 318.31179 318.31179 24015.719 24015.719 -2050.2089 -2050.2089 Loop time of 41.1625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.099 ns/day, 11.434 hours/ns, 24.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.623 | 40.623 | 40.623 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 0.29 Output | 0.00018935 | 0.00018935 | 0.00018935 | 0.0 | 0.00 Modify | 0.35318 | 0.35318 | 0.35318 | 0.0 | 0.86 Other | | 0.06618 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136215.0 ave 136215 max 136215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136215 Ave neighs/atom = 68.107500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.456391517335, Press = -0.375452417491753 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7508.8344 -7508.8344 -7591.0833 -7591.0833 318.31179 318.31179 24015.719 24015.719 -2050.2089 -2050.2089 56000 -7507.8391 -7507.8391 -7588.4062 -7588.4062 311.80275 311.80275 23991.667 23991.667 665.21205 665.21205 Loop time of 41.1127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.420 hours/ns, 24.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.572 | 40.572 | 40.572 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.29 Output | 0.00015248 | 0.00015248 | 0.00015248 | 0.0 | 0.00 Modify | 0.3541 | 0.3541 | 0.3541 | 0.0 | 0.86 Other | | 0.06641 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136135.0 ave 136135 max 136135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136135 Ave neighs/atom = 68.067500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.467149382247, Press = -1.69235841736374 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7507.8391 -7507.8391 -7588.4062 -7588.4062 311.80275 311.80275 23991.667 23991.667 665.21205 665.21205 57000 -7511.5076 -7511.5076 -7590.8599 -7590.8599 307.10144 307.10144 23949.063 23949.063 3289.5512 3289.5512 Loop time of 41.1236 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.423 hours/ns, 24.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.584 | 40.584 | 40.584 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.29 Output | 0.00015352 | 0.00015352 | 0.00015352 | 0.0 | 0.00 Modify | 0.35406 | 0.35406 | 0.35406 | 0.0 | 0.86 Other | | 0.0662 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5352.00 ave 5352 max 5352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136198.0 ave 136198 max 136198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136198 Ave neighs/atom = 68.099000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.437668943417, Press = -0.771277175741142 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7511.5076 -7511.5076 -7590.8599 -7590.8599 307.10144 307.10144 23949.063 23949.063 3289.5512 3289.5512 58000 -7506.2319 -7506.2319 -7587.8928 -7587.8928 316.03614 316.03614 23976.145 23976.145 1417.2447 1417.2447 Loop time of 41.1298 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.425 hours/ns, 24.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.588 | 40.588 | 40.588 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.29 Output | 0.00015244 | 0.00015244 | 0.00015244 | 0.0 | 0.00 Modify | 0.35372 | 0.35372 | 0.35372 | 0.0 | 0.86 Other | | 0.0681 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136257.0 ave 136257 max 136257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136257 Ave neighs/atom = 68.128500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.409458765808, Press = 1.55663669636244 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7506.2319 -7506.2319 -7587.8928 -7587.8928 316.03614 316.03614 23976.145 23976.145 1417.2447 1417.2447 59000 -7511.0302 -7511.0302 -7589.1106 -7589.1106 302.17909 302.17909 24021.198 24021.198 -2081.3611 -2081.3611 Loop time of 45.7961 on 1 procs for 1000 steps with 2000 atoms Performance: 1.887 ns/day, 12.721 hours/ns, 21.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.204 | 45.204 | 45.204 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12975 | 0.12975 | 0.12975 | 0.0 | 0.28 Output | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 Modify | 0.39421 | 0.39421 | 0.39421 | 0.0 | 0.86 Other | | 0.06771 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136228.0 ave 136228 max 136228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136228 Ave neighs/atom = 68.114000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.375815303178, Press = -0.247999827760571 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7511.0302 -7511.0302 -7589.1106 -7589.1106 302.17909 302.17909 24021.198 24021.198 -2081.3611 -2081.3611 60000 -7504.9057 -7504.9057 -7588.2232 -7588.2232 322.44743 322.44743 24005.75 24005.75 -446.16966 -446.16966 Loop time of 51.6471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.673 ns/day, 14.346 hours/ns, 19.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.99 | 50.99 | 50.99 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14354 | 0.14354 | 0.14354 | 0.0 | 0.28 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.44601 | 0.44601 | 0.44601 | 0.0 | 0.86 Other | | 0.06778 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5341.00 ave 5341 max 5341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136184.0 ave 136184 max 136184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136184 Ave neighs/atom = 68.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.394849138006, Press = -0.410738889327628 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7504.9057 -7504.9057 -7588.2232 -7588.2232 322.44743 322.44743 24005.75 24005.75 -446.16966 -446.16966 61000 -7508.6316 -7508.6316 -7588.1706 -7588.1706 307.82437 307.82437 23978.804 23978.804 1306.448 1306.448 Loop time of 51.1975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.688 ns/day, 14.222 hours/ns, 19.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.541 | 50.541 | 50.541 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14375 | 0.14375 | 0.14375 | 0.0 | 0.28 Output | 0.00018847 | 0.00018847 | 0.00018847 | 0.0 | 0.00 Modify | 0.44433 | 0.44433 | 0.44433 | 0.0 | 0.87 Other | | 0.0682 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404.00 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136197.0 ave 136197 max 136197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136197 Ave neighs/atom = 68.098500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.427126500158, Press = -0.530346959879282 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7508.6316 -7508.6316 -7588.1706 -7588.1706 307.82437 307.82437 23978.804 23978.804 1306.448 1306.448 62000 -7508.7336 -7508.7336 -7589.7576 -7589.7576 313.57149 313.57149 23981.952 23981.952 1311.4969 1311.4969 Loop time of 48.559 on 1 procs for 1000 steps with 2000 atoms Performance: 1.779 ns/day, 13.489 hours/ns, 20.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.957 | 47.957 | 47.957 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13405 | 0.13405 | 0.13405 | 0.0 | 0.28 Output | 0.00015535 | 0.00015535 | 0.00015535 | 0.0 | 0.00 Modify | 0.4028 | 0.4028 | 0.4028 | 0.0 | 0.83 Other | | 0.06536 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404.00 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136247.0 ave 136247 max 136247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136247 Ave neighs/atom = 68.123500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.492365753888, Press = 1.70751083365926 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7508.7336 -7508.7336 -7589.7576 -7589.7576 313.57149 313.57149 23981.952 23981.952 1311.4969 1311.4969 63000 -7506.7111 -7506.7111 -7589.1129 -7589.1129 318.90359 318.90359 24058.767 24058.767 -5061.8374 -5061.8374 Loop time of 45.8565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.884 ns/day, 12.738 hours/ns, 21.807 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.311 | 45.311 | 45.311 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.27 Output | 0.00015476 | 0.00015476 | 0.00015476 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 0.78 Other | | 0.06278 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136207.0 ave 136207 max 136207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136207 Ave neighs/atom = 68.103500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.504117824533, Press = 0.171996986161951 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7506.7111 -7506.7111 -7589.1129 -7589.1129 318.90359 318.90359 24058.767 24058.767 -5061.8374 -5061.8374 64000 -7509.1313 -7509.1313 -7590.7764 -7590.7764 315.97494 315.97494 24004.243 24004.243 -974.47268 -974.47268 Loop time of 45.3457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.905 ns/day, 12.596 hours/ns, 22.053 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.803 | 44.803 | 44.803 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.27 Output | 0.00015357 | 0.00015357 | 0.00015357 | 0.0 | 0.00 Modify | 0.3577 | 0.3577 | 0.3577 | 0.0 | 0.79 Other | | 0.06241 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5323.00 ave 5323 max 5323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136145.0 ave 136145 max 136145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136145 Ave neighs/atom = 68.072500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.458227033746, Press = -1.3072251029823 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7509.1313 -7509.1313 -7590.7764 -7590.7764 315.97494 315.97494 24004.243 24004.243 -974.47268 -974.47268 65000 -7508.7856 -7508.7856 -7589.4558 -7589.4558 312.20189 312.20189 24003.714 24003.714 -839.41108 -839.41108 Loop time of 44.7766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.930 ns/day, 12.438 hours/ns, 22.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.232 | 44.232 | 44.232 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 0.28 Output | 0.00015498 | 0.00015498 | 0.00015498 | 0.0 | 0.00 Modify | 0.35786 | 0.35786 | 0.35786 | 0.0 | 0.80 Other | | 0.0624 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5386.00 ave 5386 max 5386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136158.0 ave 136158 max 136158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136158 Ave neighs/atom = 68.079000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.4641057344, Press = -0.837558754146215 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7508.7856 -7508.7856 -7589.4558 -7589.4558 312.20189 312.20189 24003.714 24003.714 -839.41108 -839.41108 66000 -7509.3743 -7509.3743 -7590.5882 -7590.5882 314.30613 314.30613 23970.382 23970.382 1466.7806 1466.7806 Loop time of 44.689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.933 ns/day, 12.414 hours/ns, 22.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.144 | 44.144 | 44.144 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.28 Output | 0.00020762 | 0.00020762 | 0.00020762 | 0.0 | 0.00 Modify | 0.35715 | 0.35715 | 0.35715 | 0.0 | 0.80 Other | | 0.06313 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136198.0 ave 136198 max 136198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136198 Ave neighs/atom = 68.099000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.426219254, Press = -0.739735461146221 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7509.3743 -7509.3743 -7590.5882 -7590.5882 314.30613 314.30613 23970.382 23970.382 1466.7806 1466.7806 67000 -7505.2683 -7505.2683 -7588.8432 -7588.8432 323.44371 323.44371 23950.325 23950.325 3569.2747 3569.2747 Loop time of 44.7813 on 1 procs for 1000 steps with 2000 atoms Performance: 1.929 ns/day, 12.439 hours/ns, 22.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.236 | 44.236 | 44.236 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 0.28 Output | 0.00015525 | 0.00015525 | 0.00015525 | 0.0 | 0.00 Modify | 0.35696 | 0.35696 | 0.35696 | 0.0 | 0.80 Other | | 0.06369 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136197.0 ave 136197 max 136197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136197 Ave neighs/atom = 68.098500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.438601755887, Press = 1.03913710354161 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7505.2683 -7505.2683 -7588.8432 -7588.8432 323.44371 323.44371 23950.325 23950.325 3569.2747 3569.2747 68000 -7510.1672 -7510.1672 -7589.8395 -7589.8395 308.33995 308.33995 23995.694 23995.694 -717.53392 -717.53392 Loop time of 44.8743 on 1 procs for 1000 steps with 2000 atoms Performance: 1.925 ns/day, 12.465 hours/ns, 22.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.33 | 44.33 | 44.33 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.28 Output | 0.00015476 | 0.00015476 | 0.00015476 | 0.0 | 0.00 Modify | 0.35569 | 0.35569 | 0.35569 | 0.0 | 0.79 Other | | 0.06321 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136224.0 ave 136224 max 136224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136224 Ave neighs/atom = 68.112000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.454294335956, Press = 0.296504920877504 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7510.1672 -7510.1672 -7589.8395 -7589.8395 308.33995 308.33995 23995.694 23995.694 -717.53392 -717.53392 69000 -7507.1665 -7507.1665 -7589.9665 -7589.9665 320.4447 320.4447 24004.186 24004.186 -849.78829 -849.78829 Loop time of 44.8141 on 1 procs for 1000 steps with 2000 atoms Performance: 1.928 ns/day, 12.448 hours/ns, 22.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.268 | 44.268 | 44.268 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12431 | 0.12431 | 0.12431 | 0.0 | 0.28 Output | 0.0001543 | 0.0001543 | 0.0001543 | 0.0 | 0.00 Modify | 0.35835 | 0.35835 | 0.35835 | 0.0 | 0.80 Other | | 0.06287 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136174.0 ave 136174 max 136174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136174 Ave neighs/atom = 68.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.433761727555, Press = -0.44543573188038 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7507.1665 -7507.1665 -7589.9665 -7589.9665 320.4447 320.4447 24004.186 24004.186 -849.78829 -849.78829 70000 -7514.2158 -7514.2158 -7593.0861 -7593.0861 305.23629 305.23629 23975.307 23975.307 836.25399 836.25399 Loop time of 44.981 on 1 procs for 1000 steps with 2000 atoms Performance: 1.921 ns/day, 12.495 hours/ns, 22.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.433 | 44.433 | 44.433 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.28 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.36143 | 0.36143 | 0.36143 | 0.0 | 0.80 Other | | 0.06273 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136194.0 ave 136194 max 136194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136194 Ave neighs/atom = 68.097000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.426318878373, Press = -0.0721094884932651 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7514.2158 -7514.2158 -7593.0861 -7593.0861 305.23629 305.23629 23975.307 23975.307 836.25399 836.25399 71000 -7505.3633 -7505.3633 -7586.7662 -7586.7662 315.0379 315.0379 24015.373 24015.373 -892.4037 -892.4037 Loop time of 44.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.932 ns/day, 12.423 hours/ns, 22.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.175 | 44.175 | 44.175 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.28 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.35787 | 0.35787 | 0.35787 | 0.0 | 0.80 Other | | 0.06283 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136161.0 ave 136161 max 136161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136161 Ave neighs/atom = 68.080500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.403568763842, Press = 0.898383393663641 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7505.3633 -7505.3633 -7586.7662 -7586.7662 315.0379 315.0379 24015.373 24015.373 -892.4037 -892.4037 72000 -7508.9904 -7508.9904 -7588.5605 -7588.5605 307.94439 307.94439 24035.96 24035.96 -3032.2215 -3032.2215 Loop time of 45.4406 on 1 procs for 1000 steps with 2000 atoms Performance: 1.901 ns/day, 12.622 hours/ns, 22.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.889 | 44.889 | 44.889 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12548 | 0.12548 | 0.12548 | 0.0 | 0.28 Output | 0.00015706 | 0.00015706 | 0.00015706 | 0.0 | 0.00 Modify | 0.36206 | 0.36206 | 0.36206 | 0.0 | 0.80 Other | | 0.06358 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136200.0 ave 136200 max 136200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136200 Ave neighs/atom = 68.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.436014251888, Press = -0.937357111213667 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7508.9904 -7508.9904 -7588.5605 -7588.5605 307.94439 307.94439 24035.96 24035.96 -3032.2215 -3032.2215 73000 -7502.3629 -7502.3629 -7586.7941 -7586.7941 326.75759 326.75759 23983.496 23983.496 969.59923 969.59923 Loop time of 42.3817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.039 ns/day, 11.773 hours/ns, 23.595 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.831 | 41.831 | 41.831 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 0.29 Output | 0.00015319 | 0.00015319 | 0.00015319 | 0.0 | 0.00 Modify | 0.36147 | 0.36147 | 0.36147 | 0.0 | 0.85 Other | | 0.06741 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136159.0 ave 136159 max 136159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136159 Ave neighs/atom = 68.079500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.480399987069, Press = -1.34598669701477 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7502.3629 -7502.3629 -7586.7941 -7586.7941 326.75759 326.75759 23983.496 23983.496 969.59923 969.59923 74000 -7509.7962 -7509.7962 -7588.3346 -7588.3346 303.95184 303.95184 23969.94 23969.94 1902.1481 1902.1481 Loop time of 42.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.783 hours/ns, 23.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.866 | 41.866 | 41.866 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.29 Output | 0.00020077 | 0.00020077 | 0.00020077 | 0.0 | 0.00 Modify | 0.36435 | 0.36435 | 0.36435 | 0.0 | 0.86 Other | | 0.06655 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136215.0 ave 136215 max 136215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136215 Ave neighs/atom = 68.107500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.505712003821, Press = -0.280829830690934 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7509.7962 -7509.7962 -7588.3346 -7588.3346 303.95184 303.95184 23969.94 23969.94 1902.1481 1902.1481 75000 -7504.9762 -7504.9762 -7585.9479 -7585.9479 313.36887 313.36887 23999.887 23999.887 451.18461 451.18461 Loop time of 41.1249 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.424 hours/ns, 24.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.585 | 40.585 | 40.585 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 0.29 Output | 0.00015242 | 0.00015242 | 0.00015242 | 0.0 | 0.00 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 0.86 Other | | 0.06593 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136226.0 ave 136226 max 136226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136226 Ave neighs/atom = 68.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.541750459422, Press = 0.0359712936458562 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7504.9762 -7504.9762 -7585.9479 -7585.9479 313.36887 313.36887 23999.887 23999.887 451.18461 451.18461 76000 -7509.115 -7509.115 -7588.9449 -7588.9449 308.94992 308.94992 24012.233 24012.233 -1901.4726 -1901.4726 Loop time of 43.1118 on 1 procs for 1000 steps with 2000 atoms Performance: 2.004 ns/day, 11.976 hours/ns, 23.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.572 | 42.572 | 42.572 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.28 Output | 0.00015462 | 0.00015462 | 0.00015462 | 0.0 | 0.00 Modify | 0.35289 | 0.35289 | 0.35289 | 0.0 | 0.82 Other | | 0.06473 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136237.0 ave 136237 max 136237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136237 Ave neighs/atom = 68.118500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.554914231094, Press = -1.34789076241806 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7509.115 -7509.115 -7588.9449 -7588.9449 308.94992 308.94992 24012.233 24012.233 -1901.4726 -1901.4726 77000 -7510.1721 -7510.1721 -7590.1349 -7590.1349 309.46397 309.46397 23925.473 23925.473 5205.7693 5205.7693 Loop time of 42.3217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.042 ns/day, 11.756 hours/ns, 23.629 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.777 | 41.777 | 41.777 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.29 Output | 0.00015339 | 0.00015339 | 0.00015339 | 0.0 | 0.00 Modify | 0.35701 | 0.35701 | 0.35701 | 0.0 | 0.84 Other | | 0.06578 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136187.0 ave 136187 max 136187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136187 Ave neighs/atom = 68.093500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.576770042781, Press = -0.518850655954235 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7510.1721 -7510.1721 -7590.1349 -7590.1349 309.46397 309.46397 23925.473 23925.473 5205.7693 5205.7693 78000 -7507.1667 -7507.1667 -7588.9068 -7588.9068 316.34247 316.34247 23976.182 23976.182 1347.6033 1347.6033 Loop time of 41.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.541 hours/ns, 24.068 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.004 | 41.004 | 41.004 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.29 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.35619 | 0.35619 | 0.35619 | 0.0 | 0.86 Other | | 0.06671 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136268.0 ave 136268 max 136268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136268 Ave neighs/atom = 68.134000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.593019219796, Press = 0.319166694459887 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7507.1667 -7507.1667 -7588.9068 -7588.9068 316.34247 316.34247 23976.182 23976.182 1347.6033 1347.6033 79000 -7506.401 -7506.401 -7588.1919 -7588.1919 316.53909 316.53909 23990.888 23990.888 184.74942 184.74942 Loop time of 41.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.398 hours/ns, 24.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.493 | 40.493 | 40.493 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.29 Output | 0.00015295 | 0.00015295 | 0.00015295 | 0.0 | 0.00 Modify | 0.35331 | 0.35331 | 0.35331 | 0.0 | 0.86 Other | | 0.0659 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136169.0 ave 136169 max 136169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136169 Ave neighs/atom = 68.084500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.581283939664, Press = 0.37932468476715 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7506.401 -7506.401 -7588.1919 -7588.1919 316.53909 316.53909 23990.888 23990.888 184.74942 184.74942 80000 -7509.4025 -7509.4025 -7589.4691 -7589.4691 309.86601 309.86601 23999.963 23999.963 -196.76898 -196.76898 Loop time of 40.9798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.383 hours/ns, 24.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.44 | 40.44 | 40.44 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.29 Output | 0.0001515 | 0.0001515 | 0.0001515 | 0.0 | 0.00 Modify | 0.35485 | 0.35485 | 0.35485 | 0.0 | 0.87 Other | | 0.06602 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365.00 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136195.0 ave 136195 max 136195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136195 Ave neighs/atom = 68.097500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.580175069982, Press = 0.466756396572587 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7509.4025 -7509.4025 -7589.4691 -7589.4691 309.86601 309.86601 23999.963 23999.963 -196.76898 -196.76898 81000 -7505.3074 -7505.3074 -7586.9851 -7586.9851 316.1013 316.1013 24000.239 24000.239 127.38217 127.38217 Loop time of 40.979 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.383 hours/ns, 24.403 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.441 | 40.441 | 40.441 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.29 Output | 0.00015519 | 0.00015519 | 0.00015519 | 0.0 | 0.00 Modify | 0.35281 | 0.35281 | 0.35281 | 0.0 | 0.86 Other | | 0.06612 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136190.0 ave 136190 max 136190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136190 Ave neighs/atom = 68.095000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.598054713086, Press = -0.678574015652629 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7505.3074 -7505.3074 -7586.9851 -7586.9851 316.1013 316.1013 24000.239 24000.239 127.38217 127.38217 82000 -7507.7997 -7507.7997 -7590.1102 -7590.1102 318.5503 318.5503 23971.053 23971.053 1452.9779 1452.9779 Loop time of 41.0084 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.391 hours/ns, 24.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.473 | 40.473 | 40.473 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 0.29 Output | 0.00015089 | 0.00015089 | 0.00015089 | 0.0 | 0.00 Modify | 0.34976 | 0.34976 | 0.34976 | 0.0 | 0.85 Other | | 0.06733 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136200.0 ave 136200 max 136200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136200 Ave neighs/atom = 68.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.616626726426, Press = -0.191954448607436 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7507.7997 -7507.7997 -7590.1102 -7590.1102 318.5503 318.5503 23971.053 23971.053 1452.9779 1452.9779 83000 -7508.0306 -7508.0306 -7587.1708 -7587.1708 306.28084 306.28084 23958.613 23958.613 2718.4978 2718.4978 Loop time of 41.0126 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.392 hours/ns, 24.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.476 | 40.476 | 40.476 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.29 Output | 0.00015295 | 0.00015295 | 0.00015295 | 0.0 | 0.00 Modify | 0.35007 | 0.35007 | 0.35007 | 0.0 | 0.85 Other | | 0.06676 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5387.00 ave 5387 max 5387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136176.0 ave 136176 max 136176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136176 Ave neighs/atom = 68.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.655139831978, Press = -0.0885682104816099 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7508.0306 -7508.0306 -7587.1708 -7587.1708 306.28084 306.28084 23958.613 23958.613 2718.4978 2718.4978 84000 -7511.2558 -7511.2558 -7592.6319 -7592.6319 314.93386 314.93386 23976.102 23976.102 1026.3439 1026.3439 Loop time of 41.0053 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.390 hours/ns, 24.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.467 | 40.467 | 40.467 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11952 | 0.11952 | 0.11952 | 0.0 | 0.29 Output | 0.00015255 | 0.00015255 | 0.00015255 | 0.0 | 0.00 Modify | 0.35176 | 0.35176 | 0.35176 | 0.0 | 0.86 Other | | 0.06703 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136246.0 ave 136246 max 136246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136246 Ave neighs/atom = 68.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.637822977646, Press = 0.759645639613133 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7511.2558 -7511.2558 -7592.6319 -7592.6319 314.93386 314.93386 23976.102 23976.102 1026.3439 1026.3439 85000 -7508.9939 -7508.9939 -7589.4835 -7589.4835 311.50282 311.50282 24015.104 24015.104 -1731.2127 -1731.2127 Loop time of 40.9406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.372 hours/ns, 24.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.4 | 40.4 | 40.4 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 0.29 Output | 0.0001541 | 0.0001541 | 0.0001541 | 0.0 | 0.00 Modify | 0.35386 | 0.35386 | 0.35386 | 0.0 | 0.86 Other | | 0.06709 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136169.0 ave 136169 max 136169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136169 Ave neighs/atom = 68.084500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.630973108357, Press = -0.171740817428744 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7508.9939 -7508.9939 -7589.4835 -7589.4835 311.50282 311.50282 24015.104 24015.104 -1731.2127 -1731.2127 86000 -7506.6465 -7506.6465 -7587.8604 -7587.8604 314.30641 314.30641 24020.318 24020.318 -1361.9433 -1361.9433 Loop time of 41.1884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.441 hours/ns, 24.279 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.648 | 40.648 | 40.648 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.29 Output | 0.0001529 | 0.0001529 | 0.0001529 | 0.0 | 0.00 Modify | 0.35288 | 0.35288 | 0.35288 | 0.0 | 0.86 Other | | 0.06679 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136169.0 ave 136169 max 136169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136169 Ave neighs/atom = 68.084500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.620229386121, Press = -0.774448405022938 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7506.6465 -7506.6465 -7587.8604 -7587.8604 314.30641 314.30641 24020.318 24020.318 -1361.9433 -1361.9433 87000 -7513.3114 -7513.3114 -7592.1389 -7592.1389 305.07067 305.07067 23958.725 23958.725 1986.8214 1986.8214 Loop time of 41.086 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.546 | 40.546 | 40.546 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.29 Output | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.00 Modify | 0.35246 | 0.35246 | 0.35246 | 0.0 | 0.86 Other | | 0.0676 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136164.0 ave 136164 max 136164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136164 Ave neighs/atom = 68.082000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.60851982925, Press = -0.604140975973275 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7513.3114 -7513.3114 -7592.1389 -7592.1389 305.07067 305.07067 23958.725 23958.725 1986.8214 1986.8214 88000 -7506.1057 -7506.1057 -7589.3638 -7589.3638 322.2174 322.2174 23990.938 23990.938 405.16579 405.16579 Loop time of 41.0245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.396 hours/ns, 24.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.488 | 40.488 | 40.488 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.29 Output | 0.00015326 | 0.00015326 | 0.00015326 | 0.0 | 0.00 Modify | 0.3511 | 0.3511 | 0.3511 | 0.0 | 0.86 Other | | 0.06593 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136193.0 ave 136193 max 136193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136193 Ave neighs/atom = 68.096500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.590453706062, Press = 0.511600173848858 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7506.1057 -7506.1057 -7589.3638 -7589.3638 322.2174 322.2174 23990.938 23990.938 405.16579 405.16579 89000 -7506.79 -7506.79 -7587.7877 -7587.7877 313.46944 313.46944 24006.208 24006.208 -1170.7029 -1170.7029 Loop time of 41.0369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.498 | 40.498 | 40.498 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.29 Output | 0.00015453 | 0.00015453 | 0.00015453 | 0.0 | 0.00 Modify | 0.35404 | 0.35404 | 0.35404 | 0.0 | 0.86 Other | | 0.06678 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5359.00 ave 5359 max 5359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136200.0 ave 136200 max 136200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136200 Ave neighs/atom = 68.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.59750236668, Press = -0.212127551460186 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7506.79 -7506.79 -7587.7877 -7587.7877 313.46944 313.46944 24006.208 24006.208 -1170.7029 -1170.7029 90000 -7509.3733 -7509.3733 -7589.1985 -7589.1985 308.9318 308.9318 23988.312 23988.312 345.15436 345.15436 Loop time of 41.0796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.411 hours/ns, 24.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.541 | 40.541 | 40.541 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 0.29 Output | 0.00015368 | 0.00015368 | 0.00015368 | 0.0 | 0.00 Modify | 0.35427 | 0.35427 | 0.35427 | 0.0 | 0.86 Other | | 0.06608 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136191.0 ave 136191 max 136191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136191 Ave neighs/atom = 68.095500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.639441950595, Press = -0.926164353424154 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7509.3733 -7509.3733 -7589.1985 -7589.1985 308.9318 308.9318 23988.312 23988.312 345.15436 345.15436 91000 -7505.7633 -7505.7633 -7589.4315 -7589.4315 323.80448 323.80448 23960.051 23960.051 2805.8269 2805.8269 Loop time of 41.0863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.548 | 40.548 | 40.548 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.29 Output | 0.00015119 | 0.00015119 | 0.00015119 | 0.0 | 0.00 Modify | 0.35208 | 0.35208 | 0.35208 | 0.0 | 0.86 Other | | 0.0671 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5387.00 ave 5387 max 5387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136223.0 ave 136223 max 136223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136223 Ave neighs/atom = 68.111500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.650902278904, Press = 0.617633974585903 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7505.7633 -7505.7633 -7589.4315 -7589.4315 323.80448 323.80448 23960.051 23960.051 2805.8269 2805.8269 92000 -7506.6864 -7506.6864 -7588.2521 -7588.2521 315.66761 315.66761 24010.697 24010.697 -1169.6234 -1169.6234 Loop time of 41.026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.396 hours/ns, 24.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.489 | 40.489 | 40.489 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 0.29 Output | 0.00015297 | 0.00015297 | 0.00015297 | 0.0 | 0.00 Modify | 0.35205 | 0.35205 | 0.35205 | 0.0 | 0.86 Other | | 0.06614 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136240.0 ave 136240 max 136240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136240 Ave neighs/atom = 68.120000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670603944858, Press = 0.198113114497414 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7506.6864 -7506.6864 -7588.2521 -7588.2521 315.66761 315.66761 24010.697 24010.697 -1169.6234 -1169.6234 93000 -7504.6474 -7504.6474 -7585.9027 -7585.9027 314.46641 314.46641 24010.638 24010.638 -664.27933 -664.27933 Loop time of 41.0311 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.398 hours/ns, 24.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.496 | 40.496 | 40.496 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.29 Output | 0.00015495 | 0.00015495 | 0.00015495 | 0.0 | 0.00 Modify | 0.35043 | 0.35043 | 0.35043 | 0.0 | 0.85 Other | | 0.06473 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409.00 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136192.0 ave 136192 max 136192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136192 Ave neighs/atom = 68.096000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670856983235, Press = -0.527286383457164 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7504.6474 -7504.6474 -7585.9027 -7585.9027 314.46641 314.46641 24010.638 24010.638 -664.27933 -664.27933 94000 -7508.203 -7508.203 -7590.189 -7590.189 317.29439 317.29439 23952.404 23952.404 3106.7569 3106.7569 Loop time of 41.0624 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.406 hours/ns, 24.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.524 | 40.524 | 40.524 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11875 | 0.11875 | 0.11875 | 0.0 | 0.29 Output | 0.00015329 | 0.00015329 | 0.00015329 | 0.0 | 0.00 Modify | 0.35336 | 0.35336 | 0.35336 | 0.0 | 0.86 Other | | 0.06662 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136216.0 ave 136216 max 136216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136216 Ave neighs/atom = 68.108000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.710368773225, Press = -0.707501333343841 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7508.203 -7508.203 -7590.189 -7590.189 317.29439 317.29439 23952.404 23952.404 3106.7569 3106.7569 95000 -7507.6767 -7507.6767 -7587.7954 -7587.7954 310.06776 310.06776 23957.068 23957.068 3095.6388 3095.6388 Loop time of 41.03 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.397 hours/ns, 24.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.492 | 40.492 | 40.492 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.29 Output | 0.00015194 | 0.00015194 | 0.00015194 | 0.0 | 0.00 Modify | 0.3529 | 0.3529 | 0.3529 | 0.0 | 0.86 Other | | 0.06604 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136224.0 ave 136224 max 136224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136224 Ave neighs/atom = 68.112000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.710402039344, Press = 0.844082060820857 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7507.6767 -7507.6767 -7587.7954 -7587.7954 310.06776 310.06776 23957.068 23957.068 3095.6388 3095.6388 96000 -7510.6656 -7510.6656 -7590.0457 -7590.0457 307.20925 307.20925 24010.121 24010.121 -1622.2459 -1622.2459 Loop time of 41.0455 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.402 hours/ns, 24.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.508 | 40.508 | 40.508 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11896 | 0.11896 | 0.11896 | 0.0 | 0.29 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.35234 | 0.35234 | 0.35234 | 0.0 | 0.86 Other | | 0.066 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136237.0 ave 136237 max 136237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136237 Ave neighs/atom = 68.118500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.724601842432, Press = 0.562785061922373 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7510.6656 -7510.6656 -7590.0457 -7590.0457 307.20925 307.20925 24010.121 24010.121 -1622.2459 -1622.2459 97000 -7507.1034 -7507.1034 -7588.3138 -7588.3138 314.29238 314.29238 24009.094 24009.094 -755.68439 -755.68439 Loop time of 41.8438 on 1 procs for 1000 steps with 2000 atoms Performance: 2.065 ns/day, 11.623 hours/ns, 23.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.292 | 41.292 | 41.292 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.29 Output | 0.00015553 | 0.00015553 | 0.00015553 | 0.0 | 0.00 Modify | 0.3616 | 0.3616 | 0.3616 | 0.0 | 0.86 Other | | 0.06733 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136153.0 ave 136153 max 136153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136153 Ave neighs/atom = 68.076500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.730195243288, Press = -0.174541713062734 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7507.1034 -7507.1034 -7588.3138 -7588.3138 314.29238 314.29238 24009.094 24009.094 -755.68439 -755.68439 98000 -7508.6912 -7508.6912 -7587.8044 -7587.8044 306.17637 306.17637 23985.113 23985.113 648.92432 648.92432 Loop time of 41.1778 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.438 hours/ns, 24.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.639 | 40.639 | 40.639 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.29 Output | 0.00015422 | 0.00015422 | 0.00015422 | 0.0 | 0.00 Modify | 0.35373 | 0.35373 | 0.35373 | 0.0 | 0.86 Other | | 0.06635 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136185.0 ave 136185 max 136185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136185 Ave neighs/atom = 68.092500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.729844177362, Press = 0.0894944653233261 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7508.6912 -7508.6912 -7587.8044 -7587.8044 306.17637 306.17637 23985.113 23985.113 648.92432 648.92432 99000 -7507.8568 -7507.8568 -7589.2657 -7589.2657 315.06075 315.06075 24001.213 24001.213 -305.08907 -305.08907 Loop time of 42.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.031 ns/day, 11.814 hours/ns, 23.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.991 | 41.991 | 41.991 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.29 Output | 0.00020132 | 0.00020132 | 0.00020132 | 0.0 | 0.00 Modify | 0.35439 | 0.35439 | 0.35439 | 0.0 | 0.83 Other | | 0.06466 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411.00 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136238.0 ave 136238 max 136238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136238 Ave neighs/atom = 68.119000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.730292563362, Press = -0.629137518832869 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7507.8568 -7507.8568 -7589.2657 -7589.2657 315.06075 315.06075 24001.213 24001.213 -305.08907 -305.08907 100000 -7505.889 -7505.889 -7587.4649 -7587.4649 315.70716 315.70716 23959.895 23959.895 3524.7393 3524.7393 Loop time of 44.6825 on 1 procs for 1000 steps with 2000 atoms Performance: 1.934 ns/day, 12.412 hours/ns, 22.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.139 | 44.139 | 44.139 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.27 Output | 0.00015535 | 0.00015535 | 0.00015535 | 0.0 | 0.00 Modify | 0.35834 | 0.35834 | 0.35834 | 0.0 | 0.80 Other | | 0.06249 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136173.0 ave 136173 max 136173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136173 Ave neighs/atom = 68.086500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.710797334682, Press = 0.4382576733931 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7505.889 -7505.889 -7587.4649 -7587.4649 315.70716 315.70716 23959.895 23959.895 3524.7393 3524.7393 101000 -7508.8954 -7508.8954 -7588.1289 -7588.1289 306.642 306.642 24000.162 24000.162 -226.3898 -226.3898 Loop time of 43.6259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.980 ns/day, 12.118 hours/ns, 22.922 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.071 | 43.071 | 43.071 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.28 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.36449 | 0.36449 | 0.36449 | 0.0 | 0.84 Other | | 0.0668 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396.00 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136217.0 ave 136217 max 136217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136217 Ave neighs/atom = 68.108500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746035577787, Press = 0.706716237851247 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7508.8954 -7508.8954 -7588.1289 -7588.1289 306.642 306.642 24000.162 24000.162 -226.3898 -226.3898 102000 -7505.5658 -7505.5658 -7586.4766 -7586.4766 313.13295 313.13295 24021.653 24021.653 -1726.151 -1726.151 Loop time of 41.5476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.541 hours/ns, 24.069 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.003 | 41.003 | 41.003 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.29 Output | 0.00015318 | 0.00015318 | 0.00015318 | 0.0 | 0.00 Modify | 0.35762 | 0.35762 | 0.35762 | 0.0 | 0.86 Other | | 0.06668 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404.00 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136191.0 ave 136191 max 136191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136191 Ave neighs/atom = 68.095500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.764380129799, Press = -0.453743159053038 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7505.5658 -7505.5658 -7586.4766 -7586.4766 313.13295 313.13295 24021.653 24021.653 -1726.151 -1726.151 103000 -7507.9347 -7507.9347 -7588.8942 -7588.8942 313.32154 313.32154 23994.925 23994.925 -65.319725 -65.319725 Loop time of 42.4588 on 1 procs for 1000 steps with 2000 atoms Performance: 2.035 ns/day, 11.794 hours/ns, 23.552 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.915 | 41.915 | 41.915 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12048 | 0.12048 | 0.12048 | 0.0 | 0.28 Output | 0.00015337 | 0.00015337 | 0.00015337 | 0.0 | 0.00 Modify | 0.35683 | 0.35683 | 0.35683 | 0.0 | 0.84 Other | | 0.06638 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367.00 ave 5367 max 5367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136186.0 ave 136186 max 136186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136186 Ave neighs/atom = 68.093000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747329038666, Press = -0.208934900788287 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7507.9347 -7507.9347 -7588.8942 -7588.8942 313.32154 313.32154 23994.925 23994.925 -65.319725 -65.319725 104000 -7512.3223 -7512.3223 -7592.7194 -7592.7194 311.14509 311.14509 23982.834 23982.834 469.58919 469.58919 Loop time of 41.4593 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.516 hours/ns, 24.120 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.917 | 40.917 | 40.917 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.29 Output | 0.0001534 | 0.0001534 | 0.0001534 | 0.0 | 0.00 Modify | 0.3558 | 0.3558 | 0.3558 | 0.0 | 0.86 Other | | 0.06613 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136231.0 ave 136231 max 136231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136231 Ave neighs/atom = 68.115500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.735235096723, Press = -0.163378888196395 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7512.3223 -7512.3223 -7592.7194 -7592.7194 311.14509 311.14509 23982.834 23982.834 469.58919 469.58919 105000 -7506.6595 -7506.6595 -7588.4872 -7588.4872 316.68188 316.68188 23989.98 23989.98 1331.116 1331.116 Loop time of 41.0875 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.338 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.548 | 40.548 | 40.548 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 0.29 Output | 0.00015252 | 0.00015252 | 0.00015252 | 0.0 | 0.00 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 0.86 Other | | 0.06552 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136179.0 ave 136179 max 136179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136179 Ave neighs/atom = 68.089500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.717529678122, Press = 0.304444121190979 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7506.6595 -7506.6595 -7588.4872 -7588.4872 316.68188 316.68188 23989.98 23989.98 1331.116 1331.116 106000 -7509.5601 -7509.5601 -7589.9227 -7589.9227 311.01151 311.01151 24077.849 24077.849 -6434.2922 -6434.2922 Loop time of 41.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.5 | 40.5 | 40.5 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 0.29 Output | 0.00019699 | 0.00019699 | 0.00019699 | 0.0 | 0.00 Modify | 0.35377 | 0.35377 | 0.35377 | 0.0 | 0.86 Other | | 0.06549 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136210.0 ave 136210 max 136210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136210 Ave neighs/atom = 68.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.706673323513, Press = -0.192278149973623 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7509.5601 -7509.5601 -7589.9227 -7589.9227 311.01151 311.01151 24077.849 24077.849 -6434.2922 -6434.2922 107000 -7504.6315 -7504.6315 -7587.6896 -7587.6896 321.44339 321.44339 24003.604 24003.604 -341.31596 -341.31596 Loop time of 41.0193 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.394 hours/ns, 24.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.482 | 40.482 | 40.482 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11816 | 0.11816 | 0.11816 | 0.0 | 0.29 Output | 0.00014871 | 0.00014871 | 0.00014871 | 0.0 | 0.00 Modify | 0.35432 | 0.35432 | 0.35432 | 0.0 | 0.86 Other | | 0.06511 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339.00 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136115.0 ave 136115 max 136115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136115 Ave neighs/atom = 68.057500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.721107313945, Press = -0.500852325959628 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7504.6315 -7504.6315 -7587.6896 -7587.6896 321.44339 321.44339 24003.604 24003.604 -341.31596 -341.31596 108000 -7511.292 -7511.292 -7589.2796 -7589.2796 301.82011 301.82011 23984.869 23984.869 620.89571 620.89571 Loop time of 41.0172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.394 hours/ns, 24.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.481 | 40.481 | 40.481 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 0.29 Output | 0.00015086 | 0.00015086 | 0.00015086 | 0.0 | 0.00 Modify | 0.3509 | 0.3509 | 0.3509 | 0.0 | 0.86 Other | | 0.0664 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136221.0 ave 136221 max 136221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136221 Ave neighs/atom = 68.110500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732305844508, Press = 0.0685878294120832 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7511.292 -7511.292 -7589.2796 -7589.2796 301.82011 301.82011 23984.869 23984.869 620.89571 620.89571 109000 -7506.5731 -7506.5731 -7587.7752 -7587.7752 314.26048 314.26048 24018.839 24018.839 -1771.5996 -1771.5996 Loop time of 40.9846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.385 hours/ns, 24.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.443 | 40.443 | 40.443 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 0.29 Output | 0.00015315 | 0.00015315 | 0.00015315 | 0.0 | 0.00 Modify | 0.35592 | 0.35592 | 0.35592 | 0.0 | 0.87 Other | | 0.06638 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367.00 ave 5367 max 5367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136185.0 ave 136185 max 136185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136185 Ave neighs/atom = 68.092500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718383272901, Press = -0.429855113148759 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7506.5731 -7506.5731 -7587.7752 -7587.7752 314.26048 314.26048 24018.839 24018.839 -1771.5996 -1771.5996 110000 -7507.7687 -7507.7687 -7587.9275 -7587.9275 310.2228 310.2228 23976.696 23976.696 1758.6184 1758.6184 Loop time of 40.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.384 hours/ns, 24.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.442 | 40.442 | 40.442 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 0.29 Output | 0.00015361 | 0.00015361 | 0.00015361 | 0.0 | 0.00 Modify | 0.35477 | 0.35477 | 0.35477 | 0.0 | 0.87 Other | | 0.0656 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136171.0 ave 136171 max 136171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136171 Ave neighs/atom = 68.085500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.714777991819, Press = -0.961321531709187 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7507.7687 -7507.7687 -7587.9275 -7587.9275 310.2228 310.2228 23976.696 23976.696 1758.6184 1758.6184 111000 -7508.0467 -7508.0467 -7589.3508 -7589.3508 314.65513 314.65513 23943.933 23943.933 3952.5917 3952.5917 Loop time of 41.033 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.398 hours/ns, 24.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.494 | 40.494 | 40.494 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.29 Output | 0.00019749 | 0.00019749 | 0.00019749 | 0.0 | 0.00 Modify | 0.35416 | 0.35416 | 0.35416 | 0.0 | 0.86 Other | | 0.06618 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5349.00 ave 5349 max 5349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136234.0 ave 136234 max 136234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136234 Ave neighs/atom = 68.117000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744518822425, Press = 0.397581956995888 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7508.0467 -7508.0467 -7589.3508 -7589.3508 314.65513 314.65513 23943.933 23943.933 3952.5917 3952.5917 112000 -7504.7176 -7504.7176 -7586.2433 -7586.2433 315.5132 315.5132 24006.788 24006.788 -888.23779 -888.23779 Loop time of 41.0375 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.502 | 40.502 | 40.502 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 0.29 Output | 0.00020378 | 0.00020378 | 0.00020378 | 0.0 | 0.00 Modify | 0.35028 | 0.35028 | 0.35028 | 0.0 | 0.85 Other | | 0.0654 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136229.0 ave 136229 max 136229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136229 Ave neighs/atom = 68.114500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762238492655, Press = 0.635247101284639 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7504.7176 -7504.7176 -7586.2433 -7586.2433 315.5132 315.5132 24006.788 24006.788 -888.23779 -888.23779 113000 -7510.5154 -7510.5154 -7588.3849 -7588.3849 301.36306 301.36306 24017.779 24017.779 -2169.1375 -2169.1375 Loop time of 41.0138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.393 hours/ns, 24.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.478 | 40.478 | 40.478 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 0.29 Output | 0.00015579 | 0.00015579 | 0.00015579 | 0.0 | 0.00 Modify | 0.35049 | 0.35049 | 0.35049 | 0.0 | 0.85 Other | | 0.06625 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136222.0 ave 136222 max 136222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136222 Ave neighs/atom = 68.111000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.78836731635, Press = -0.124548109593605 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7510.5154 -7510.5154 -7588.3849 -7588.3849 301.36306 301.36306 24017.779 24017.779 -2169.1375 -2169.1375 114000 -7505.7628 -7505.7628 -7590.1437 -7590.1437 326.56256 326.56256 24011.082 24011.082 -874.91218 -874.91218 Loop time of 40.8703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.353 hours/ns, 24.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.333 | 40.333 | 40.333 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11778 | 0.11778 | 0.11778 | 0.0 | 0.29 Output | 0.00015022 | 0.00015022 | 0.00015022 | 0.0 | 0.00 Modify | 0.35308 | 0.35308 | 0.35308 | 0.0 | 0.86 Other | | 0.06617 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365.00 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136186.0 ave 136186 max 136186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136186 Ave neighs/atom = 68.093000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.803932190423, Press = -0.456610619609647 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7505.7628 -7505.7628 -7590.1437 -7590.1437 326.56256 326.56256 24011.082 24011.082 -874.91218 -874.91218 115000 -7509.6571 -7509.6571 -7590.0764 -7590.0764 311.23067 311.23067 23982.145 23982.145 157.27682 157.27682 Loop time of 40.9404 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.372 hours/ns, 24.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.403 | 40.403 | 40.403 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.29 Output | 0.00015254 | 0.00015254 | 0.00015254 | 0.0 | 0.00 Modify | 0.3525 | 0.3525 | 0.3525 | 0.0 | 0.86 Other | | 0.06632 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136160.0 ave 136160 max 136160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136160 Ave neighs/atom = 68.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823937851042, Press = -0.12324620905331 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7509.6571 -7509.6571 -7590.0764 -7590.0764 311.23067 311.23067 23982.145 23982.145 157.27682 157.27682 116000 -7505.841 -7505.841 -7587.6931 -7587.6931 316.7761 316.7761 23955.39 23955.39 3200.7914 3200.7914 Loop time of 40.8757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.354 hours/ns, 24.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.339 | 40.339 | 40.339 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.29 Output | 0.00015298 | 0.00015298 | 0.00015298 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 0.86 Other | | 0.06635 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136238.0 ave 136238 max 136238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136238 Ave neighs/atom = 68.119000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832735811291, Press = -0.0525477148216891 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7505.841 -7505.841 -7587.6931 -7587.6931 316.7761 316.7761 23955.39 23955.39 3200.7914 3200.7914 117000 -7509.6724 -7509.6724 -7590.2485 -7590.2485 311.83767 311.83767 23995.618 23995.618 -672.33398 -672.33398 Loop time of 40.9288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.369 hours/ns, 24.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.392 | 40.392 | 40.392 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.29 Output | 0.00015104 | 0.00015104 | 0.00015104 | 0.0 | 0.00 Modify | 0.35263 | 0.35263 | 0.35263 | 0.0 | 0.86 Other | | 0.06577 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5349.00 ave 5349 max 5349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136221.0 ave 136221 max 136221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136221 Ave neighs/atom = 68.110500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84951090338, Press = 1.0252225549352 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7509.6724 -7509.6724 -7590.2485 -7590.2485 311.83767 311.83767 23995.618 23995.618 -672.33398 -672.33398 118000 -7502.0647 -7502.0647 -7586.8717 -7586.8717 328.21183 328.21183 24038.78 24038.78 -3432.7412 -3432.7412 Loop time of 40.935 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.371 hours/ns, 24.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.399 | 40.399 | 40.399 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 0.29 Output | 0.00015292 | 0.00015292 | 0.00015292 | 0.0 | 0.00 Modify | 0.35308 | 0.35308 | 0.35308 | 0.0 | 0.86 Other | | 0.06552 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5352.00 ave 5352 max 5352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136174.0 ave 136174 max 136174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136174 Ave neighs/atom = 68.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867541897087, Press = -0.148193126962421 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7502.0647 -7502.0647 -7586.8717 -7586.8717 328.21183 328.21183 24038.78 24038.78 -3432.7412 -3432.7412 119000 -7508.9204 -7508.9204 -7590.6474 -7590.6474 316.29172 316.29172 23973.615 23973.615 1410.2512 1410.2512 Loop time of 40.9331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.370 hours/ns, 24.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.397 | 40.397 | 40.397 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.29 Output | 0.00015138 | 0.00015138 | 0.00015138 | 0.0 | 0.00 Modify | 0.35224 | 0.35224 | 0.35224 | 0.0 | 0.86 Other | | 0.06521 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136146.0 ave 136146 max 136146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136146 Ave neighs/atom = 68.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88558433698, Press = -0.811123534926159 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7508.9204 -7508.9204 -7590.6474 -7590.6474 316.29172 316.29172 23973.615 23973.615 1410.2512 1410.2512 120000 -7507.636 -7507.636 -7589.1826 -7589.1826 315.59362 315.59362 23970.721 23970.721 1856.4669 1856.4669 Loop time of 40.9252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.368 hours/ns, 24.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.389 | 40.389 | 40.389 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.29 Output | 0.00019683 | 0.00019683 | 0.00019683 | 0.0 | 0.00 Modify | 0.35239 | 0.35239 | 0.35239 | 0.0 | 0.86 Other | | 0.06553 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365.00 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136205.0 ave 136205 max 136205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136205 Ave neighs/atom = 68.102500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89793516609, Press = 0.277467773875279 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7507.636 -7507.636 -7589.1826 -7589.1826 315.59362 315.59362 23970.721 23970.721 1856.4669 1856.4669 121000 -7503.4853 -7503.4853 -7586.609 -7586.609 321.69735 321.69735 24010.983 24010.983 -772.86934 -772.86934 Loop time of 40.9051 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.363 hours/ns, 24.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.368 | 40.368 | 40.368 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.29 Output | 0.00015286 | 0.00015286 | 0.00015286 | 0.0 | 0.00 Modify | 0.35209 | 0.35209 | 0.35209 | 0.0 | 0.86 Other | | 0.06644 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136203.0 ave 136203 max 136203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136203 Ave neighs/atom = 68.101500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914187538728, Press = 0.65061044233095 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7503.4853 -7503.4853 -7586.609 -7586.609 321.69735 321.69735 24010.983 24010.983 -772.86934 -772.86934 122000 -7508.1172 -7508.1172 -7588.7216 -7588.7216 311.94704 311.94704 24009.843 24009.843 -918.66772 -918.66772 Loop time of 40.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.358 hours/ns, 24.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.354 | 40.354 | 40.354 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.29 Output | 0.00015305 | 0.00015305 | 0.00015305 | 0.0 | 0.00 Modify | 0.35141 | 0.35141 | 0.35141 | 0.0 | 0.86 Other | | 0.06586 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136173.0 ave 136173 max 136173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136173 Ave neighs/atom = 68.086500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92980540329, Press = -0.372180088728852 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7508.1172 -7508.1172 -7588.7216 -7588.7216 311.94704 311.94704 24009.843 24009.843 -918.66772 -918.66772 123000 -7511.7581 -7511.7581 -7592.2085 -7592.2085 311.35132 311.35132 23973.408 23973.408 1389.6015 1389.6015 Loop time of 40.8797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.355 hours/ns, 24.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.342 | 40.342 | 40.342 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 0.29 Output | 0.00015209 | 0.00015209 | 0.00015209 | 0.0 | 0.00 Modify | 0.35241 | 0.35241 | 0.35241 | 0.0 | 0.86 Other | | 0.06611 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136155.0 ave 136155 max 136155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136155 Ave neighs/atom = 68.077500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912035784734, Press = -0.342006108646984 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7511.7581 -7511.7581 -7592.2085 -7592.2085 311.35132 311.35132 23973.408 23973.408 1389.6015 1389.6015 124000 -7508.6571 -7508.6571 -7588.3391 -7588.3391 308.37756 308.37756 23959.592 23959.592 3024.9965 3024.9965 Loop time of 40.9243 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.368 hours/ns, 24.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.388 | 40.388 | 40.388 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 0.29 Output | 0.0001529 | 0.0001529 | 0.0001529 | 0.0 | 0.00 Modify | 0.35215 | 0.35215 | 0.35215 | 0.0 | 0.86 Other | | 0.06549 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136211.0 ave 136211 max 136211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136211 Ave neighs/atom = 68.105500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904105967699, Press = -0.193999209926937 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7508.6571 -7508.6571 -7588.3391 -7588.3391 308.37756 308.37756 23959.592 23959.592 3024.9965 3024.9965 125000 -7507.3747 -7507.3747 -7588.8802 -7588.8802 315.43458 315.43458 23942.297 23942.297 4194.5301 4194.5301 Loop time of 40.9228 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.367 hours/ns, 24.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.386 | 40.386 | 40.386 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.29 Output | 0.00019943 | 0.00019943 | 0.00019943 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 0.86 Other | | 0.06549 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136226.0 ave 136226 max 136226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136226 Ave neighs/atom = 68.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894008805182, Press = 0.792023822714251 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7507.3747 -7507.3747 -7588.8802 -7588.8802 315.43458 315.43458 23942.297 23942.297 4194.5301 4194.5301 126000 -7511.8698 -7511.8698 -7590.6265 -7590.6265 304.79677 304.79677 24016.551 24016.551 -1432.2336 -1432.2336 Loop time of 40.8786 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.355 hours/ns, 24.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.341 | 40.341 | 40.341 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.29 Output | 0.00019457 | 0.00019457 | 0.00019457 | 0.0 | 0.00 Modify | 0.3518 | 0.3518 | 0.3518 | 0.0 | 0.86 Other | | 0.06602 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136254.0 ave 136254 max 136254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136254 Ave neighs/atom = 68.127000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892094882825, Press = 0.277735893512531 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7511.8698 -7511.8698 -7590.6265 -7590.6265 304.79677 304.79677 24016.551 24016.551 -1432.2336 -1432.2336 127000 -7506.984 -7506.984 -7590.1503 -7590.1503 321.86206 321.86206 24036.966 24036.966 -3255.7877 -3255.7877 Loop time of 40.9113 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.364 hours/ns, 24.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.376 | 40.376 | 40.376 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.29 Output | 0.00015106 | 0.00015106 | 0.00015106 | 0.0 | 0.00 Modify | 0.35265 | 0.35265 | 0.35265 | 0.0 | 0.86 Other | | 0.06503 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339.00 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136170.0 ave 136170 max 136170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136170 Ave neighs/atom = 68.085000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871396416481, Press = -0.139193483284233 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7506.984 -7506.984 -7590.1503 -7590.1503 321.86206 321.86206 24036.966 24036.966 -3255.7877 -3255.7877 128000 -7510.774 -7510.774 -7590.1168 -7590.1168 307.065 307.065 24001.142 24001.142 -623.03778 -623.03778 Loop time of 40.986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.385 hours/ns, 24.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.45 | 40.45 | 40.45 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.29 Output | 0.00015403 | 0.00015403 | 0.00015403 | 0.0 | 0.00 Modify | 0.35119 | 0.35119 | 0.35119 | 0.0 | 0.86 Other | | 0.06606 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5340.00 ave 5340 max 5340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136139.0 ave 136139 max 136139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136139 Ave neighs/atom = 68.069500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868162476685, Press = -0.52468473817839 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7510.774 -7510.774 -7590.1168 -7590.1168 307.065 307.065 24001.142 24001.142 -623.03778 -623.03778 129000 -7507.2253 -7507.2253 -7589.039 -7589.039 316.62742 316.62742 23976.934 23976.934 1399.6984 1399.6984 Loop time of 40.9988 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.389 hours/ns, 24.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.462 | 40.462 | 40.462 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.29 Output | 0.00015301 | 0.00015301 | 0.00015301 | 0.0 | 0.00 Modify | 0.35187 | 0.35187 | 0.35187 | 0.0 | 0.86 Other | | 0.06654 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136162.0 ave 136162 max 136162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136162 Ave neighs/atom = 68.081000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857873639584, Press = -0.0270785341944371 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7507.2253 -7507.2253 -7589.039 -7589.039 316.62742 316.62742 23976.934 23976.934 1399.6984 1399.6984 130000 -7511.2088 -7511.2088 -7590.4851 -7590.4851 306.80718 306.80718 23955.782 23955.782 3016.5875 3016.5875 Loop time of 41.0234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.395 hours/ns, 24.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.487 | 40.487 | 40.487 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.29 Output | 0.00014975 | 0.00014975 | 0.00014975 | 0.0 | 0.00 Modify | 0.3514 | 0.3514 | 0.3514 | 0.0 | 0.86 Other | | 0.06643 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136234.0 ave 136234 max 136234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136234 Ave neighs/atom = 68.117000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842846919588, Press = 0.305606727613147 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7511.2088 -7511.2088 -7590.4851 -7590.4851 306.80718 306.80718 23955.782 23955.782 3016.5875 3016.5875 131000 -7508.661 -7508.661 -7588.7276 -7588.7276 309.86617 309.86617 24013.894 24013.894 -1459.7656 -1459.7656 Loop time of 41.4317 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.509 hours/ns, 24.136 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.888 | 40.888 | 40.888 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12017 | 0.12017 | 0.12017 | 0.0 | 0.29 Output | 0.00015288 | 0.00015288 | 0.00015288 | 0.0 | 0.00 Modify | 0.35633 | 0.35633 | 0.35633 | 0.0 | 0.86 Other | | 0.06658 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409.00 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136206.0 ave 136206 max 136206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136206 Ave neighs/atom = 68.103000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851365282726, Press = 0.775089791773787 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7508.661 -7508.661 -7588.7276 -7588.7276 309.86617 309.86617 24013.894 24013.894 -1459.7656 -1459.7656 132000 -7506.0647 -7506.0647 -7590.1538 -7590.1538 325.4334 325.4334 24026.402 24026.402 -2599.6847 -2599.6847 Loop time of 41.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 2.087 ns/day, 11.499 hours/ns, 24.157 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.855 | 40.855 | 40.855 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 0.29 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.35523 | 0.35523 | 0.35523 | 0.0 | 0.86 Other | | 0.06643 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358.00 ave 5358 max 5358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136171.0 ave 136171 max 136171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136171 Ave neighs/atom = 68.085500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861957494821, Press = -0.153385575550969 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7506.0647 -7506.0647 -7590.1538 -7590.1538 325.4334 325.4334 24026.402 24026.402 -2599.6847 -2599.6847 133000 -7507.2404 -7507.2404 -7587.2485 -7587.2485 309.63988 309.63988 23980.261 23980.261 1663.4192 1663.4192 Loop time of 40.9457 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.374 hours/ns, 24.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.408 | 40.408 | 40.408 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11854 | 0.11854 | 0.11854 | 0.0 | 0.29 Output | 0.00015317 | 0.00015317 | 0.00015317 | 0.0 | 0.00 Modify | 0.35239 | 0.35239 | 0.35239 | 0.0 | 0.86 Other | | 0.06614 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136155.0 ave 136155 max 136155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136155 Ave neighs/atom = 68.077500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889967600683, Press = 0.0151777098624092 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7507.2404 -7507.2404 -7587.2485 -7587.2485 309.63988 309.63988 23980.261 23980.261 1663.4192 1663.4192 134000 -7506.1407 -7506.1407 -7586.026 -7586.026 309.16442 309.16442 23995.941 23995.941 407.96279 407.96279 Loop time of 41.0841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.412 hours/ns, 24.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.545 | 40.545 | 40.545 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.29 Output | 0.00015285 | 0.00015285 | 0.00015285 | 0.0 | 0.00 Modify | 0.35356 | 0.35356 | 0.35356 | 0.0 | 0.86 Other | | 0.06702 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136210.0 ave 136210 max 136210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136210 Ave neighs/atom = 68.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893570238525, Press = 0.166049228642643 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7506.1407 -7506.1407 -7586.026 -7586.026 309.16442 309.16442 23995.941 23995.941 407.96279 407.96279 135000 -7508.4547 -7508.4547 -7589.4608 -7589.4608 313.50189 313.50189 24000.106 24000.106 -273.20354 -273.20354 Loop time of 41.1344 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.426 hours/ns, 24.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.594 | 40.594 | 40.594 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 0.29 Output | 0.0001528 | 0.0001528 | 0.0001528 | 0.0 | 0.00 Modify | 0.35478 | 0.35478 | 0.35478 | 0.0 | 0.86 Other | | 0.06753 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5354.00 ave 5354 max 5354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136222.0 ave 136222 max 136222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136222 Ave neighs/atom = 68.111000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901558740979, Press = 0.100535291322834 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7508.4547 -7508.4547 -7589.4608 -7589.4608 313.50189 313.50189 24000.106 24000.106 -273.20354 -273.20354 136000 -7506.5555 -7506.5555 -7588.4453 -7588.4453 316.92202 316.92202 23996.132 23996.132 198.51295 198.51295 Loop time of 41.1005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.417 hours/ns, 24.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.559 | 40.559 | 40.559 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.29 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 0.86 Other | | 0.06713 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5400.00 ave 5400 max 5400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136182.0 ave 136182 max 136182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136182 Ave neighs/atom = 68.091000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899262653673, Press = -0.00241082925568723 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7506.5555 -7506.5555 -7588.4453 -7588.4453 316.92202 316.92202 23996.132 23996.132 198.51295 198.51295 137000 -7504.5312 -7504.5312 -7588.3413 -7588.3413 324.35374 324.35374 23991.185 23991.185 293.30997 293.30997 Loop time of 41.0804 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.411 hours/ns, 24.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.54 | 40.54 | 40.54 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.29 Output | 0.00015327 | 0.00015327 | 0.00015327 | 0.0 | 0.00 Modify | 0.35391 | 0.35391 | 0.35391 | 0.0 | 0.86 Other | | 0.06704 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5387.00 ave 5387 max 5387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136187.0 ave 136187 max 136187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136187 Ave neighs/atom = 68.093500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899037100531, Press = 0.500280792663587 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7504.5312 -7504.5312 -7588.3413 -7588.3413 324.35374 324.35374 23991.185 23991.185 293.30997 293.30997 138000 -7508.9648 -7508.9648 -7589.3957 -7589.3957 311.27601 311.27601 24011.881 24011.881 -1661.0862 -1661.0862 Loop time of 41.095 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.415 hours/ns, 24.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.555 | 40.555 | 40.555 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.29 Output | 0.00015412 | 0.00015412 | 0.00015412 | 0.0 | 0.00 Modify | 0.3532 | 0.3532 | 0.3532 | 0.0 | 0.86 Other | | 0.06756 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136180.0 ave 136180 max 136180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136180 Ave neighs/atom = 68.090000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917321640774, Press = 0.118690797548063 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7508.9648 -7508.9648 -7589.3957 -7589.3957 311.27601 311.27601 24011.881 24011.881 -1661.0862 -1661.0862 139000 -7504.2533 -7504.2533 -7586.384 -7586.384 317.85422 317.85422 23999.63 23999.63 7.7979549 7.7979549 Loop time of 41.1223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.423 hours/ns, 24.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.582 | 40.582 | 40.582 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.29 Output | 0.00020426 | 0.00020426 | 0.00020426 | 0.0 | 0.00 Modify | 0.35373 | 0.35373 | 0.35373 | 0.0 | 0.86 Other | | 0.06762 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136188.0 ave 136188 max 136188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136188 Ave neighs/atom = 68.094000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936639279227, Press = -0.630814614603813 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7504.2533 -7504.2533 -7586.384 -7586.384 317.85422 317.85422 23999.63 23999.63 7.7979549 7.7979549 140000 -7509.2318 -7509.2318 -7590.9004 -7590.9004 316.06587 316.06587 23965.95 23965.95 2048.7248 2048.7248 Loop time of 41.0851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.545 | 40.545 | 40.545 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1186 | 0.1186 | 0.1186 | 0.0 | 0.29 Output | 0.00021196 | 0.00021196 | 0.00021196 | 0.0 | 0.00 Modify | 0.35425 | 0.35425 | 0.35425 | 0.0 | 0.86 Other | | 0.0671 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136201.0 ave 136201 max 136201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136201 Ave neighs/atom = 68.100500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948523030834, Press = 0.357900315552387 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7509.2318 -7509.2318 -7590.9004 -7590.9004 316.06587 316.06587 23965.95 23965.95 2048.7248 2048.7248 141000 -7505.2713 -7505.2713 -7586.7123 -7586.7123 315.185 315.185 23997.416 23997.416 28.4203 28.4203 Loop time of 41.0736 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.409 hours/ns, 24.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.532 | 40.532 | 40.532 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12077 | 0.12077 | 0.12077 | 0.0 | 0.29 Output | 0.00015636 | 0.00015636 | 0.00015636 | 0.0 | 0.00 Modify | 0.35309 | 0.35309 | 0.35309 | 0.0 | 0.86 Other | | 0.06724 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136208.0 ave 136208 max 136208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136208 Ave neighs/atom = 68.104000 Neighbor list builds = 0 Dangerous builds = 0 23994.3368706767 LAMMPS calculation completed