LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.89036 3.89036 3.89036 Created orthogonal box = (0 0 0) to (38.9036 38.9036 38.9036) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000464916 secs Initial system volume: 58880.0239059409 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.15119 ghost atom cutoff = 8.15119 binsize = 4.0756, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15509.126 -15509.126 -15639.983 -15639.983 253.15 253.15 58880.024 58880.024 2374.5707 2374.5707 1000 -15364.964 -15364.964 -15501.279 -15501.279 263.71068 263.71068 59665.155 59665.155 -2808.4418 -2808.4418 Loop time of 24.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 3.499 ns/day, 6.858 hours/ns, 40.503 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.188 | 24.188 | 24.188 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.46 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36748 | 0.36748 | 0.36748 | 0.0 | 1.49 Other | | 0.02118 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15364.964 -15364.964 -15501.279 -15501.279 263.71068 263.71068 59665.155 59665.155 -2808.4418 -2808.4418 2000 -15379.127 -15379.127 -15508.852 -15508.852 250.96011 250.96011 59499.886 59499.886 1239.0919 1239.0919 Loop time of 29.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.626 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.272 | 29.272 | 29.272 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31246 | 0.31246 | 0.31246 | 0.0 | 1.05 Other | | 0.02097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571466 ave 571466 max 571466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571466 Ave neighs/atom = 142.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15358.313 -15358.313 -15497.895 -15497.895 270.03033 270.03033 59541.546 59541.546 1621.8199 1621.8199 3000 -15345.993 -15345.993 -15491.919 -15491.919 282.30359 282.30359 59722.329 59722.329 -3085.8366 -3085.8366 Loop time of 29.5739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.215 hours/ns, 33.814 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.067 | 29.067 | 29.067 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.37148 | 0.37148 | 0.37148 | 0.0 | 1.26 Other | | 0.02107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573624 ave 573624 max 573624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573624 Ave neighs/atom = 143.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15345.993 -15345.993 -15491.919 -15491.919 282.30359 282.30359 59722.329 59722.329 -3085.8366 -3085.8366 4000 -15357.796 -15357.796 -15494.662 -15494.662 264.7753 264.7753 59616.697 59616.697 -387.52603 -387.52603 Loop time of 28.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.511 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.349 | 28.349 | 28.349 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.53 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.41174 | 0.41174 | 0.41174 | 0.0 | 1.42 Other | | 0.06137 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572646 ave 572646 max 572646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572646 Ave neighs/atom = 143.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15357.796 -15357.796 -15494.662 -15494.662 264.7753 264.7753 59616.697 59616.697 -387.52603 -387.52603 5000 -15349.21 -15349.21 -15490.771 -15490.771 273.86012 273.86012 59597.493 59597.493 912.69579 912.69579 Loop time of 28.67 on 1 procs for 1000 steps with 4000 atoms Performance: 3.014 ns/day, 7.964 hours/ns, 34.880 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.154 | 28.154 | 28.154 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3416 | 0.3416 | 0.3416 | 0.0 | 1.19 Other | | 0.04099 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573218 ave 573218 max 573218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573218 Ave neighs/atom = 143.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 279.046656377252, Press = -195.080255192812 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15349.21 -15349.21 -15490.771 -15490.771 273.86012 273.86012 59597.493 59597.493 912.69579 912.69579 6000 -15355.567 -15355.567 -15494.425 -15494.425 268.63036 268.63036 59634.595 59634.595 -819.02659 -819.02659 Loop time of 29.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.966 ns/day, 8.092 hours/ns, 34.326 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.572 | 28.572 | 28.572 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07361 | 0.07361 | 0.07361 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42492 | 0.42492 | 0.42492 | 0.0 | 1.46 Other | | 0.06125 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573616 ave 573616 max 573616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573616 Ave neighs/atom = 143.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204278774429, Press = 18.365761521724 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15355.567 -15355.567 -15494.425 -15494.425 268.63036 268.63036 59634.595 59634.595 -819.02659 -819.02659 7000 -15350.491 -15350.491 -15491.528 -15491.528 272.84628 272.84628 59646.505 59646.505 -673.99999 -673.99999 Loop time of 29.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.187 hours/ns, 33.928 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093394 | 0.093394 | 0.093394 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37636 | 0.37636 | 0.37636 | 0.0 | 1.28 Other | | 0.06113 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNgh 574814 ave 574814 max 574814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574814 Ave neighs/atom = 143.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.272938540292, Press = 27.832749497547 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15306.787 -15306.787 -15469.516 -15469.516 314.80941 314.80941 59695.028 59695.028 1143.7749 1143.7749 8000 -15313.556 -15313.556 -15473.275 -15473.275 308.98751 308.98751 59744.933 59744.933 -1013.6408 -1013.6408 Loop time of 29.136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.965 ns/day, 8.093 hours/ns, 34.322 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.536 | 28.536 | 28.536 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20164 | 0.20164 | 0.20164 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35651 | 0.35651 | 0.35651 | 0.0 | 1.22 Other | | 0.04141 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575378 ave 575378 max 575378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575378 Ave neighs/atom = 143.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.203708279642, Press = 2.30708821926104 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15313.556 -15313.556 -15473.275 -15473.275 308.98751 308.98751 59744.933 59744.933 -1013.6408 -1013.6408 9000 -15307.076 -15307.076 -15469.241 -15469.241 313.72073 313.72073 59731.602 59731.602 43.713995 43.713995 Loop time of 29.3139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.947 ns/day, 8.143 hours/ns, 34.114 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.662 | 28.662 | 28.662 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1941 | 0.1941 | 0.1941 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40638 | 0.40638 | 0.40638 | 0.0 | 1.39 Other | | 0.05142 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574400 ave 574400 max 574400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574400 Ave neighs/atom = 143.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.193959756196, Press = 7.00202414614577 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15307.076 -15307.076 -15469.241 -15469.241 313.72073 313.72073 59731.602 59731.602 43.713995 43.713995 10000 -15313.907 -15313.907 -15474.679 -15474.679 311.02437 311.02437 59681.797 59681.797 836.1649 836.1649 Loop time of 27.1854 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.552 hours/ns, 36.784 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.643 | 26.643 | 26.643 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074247 | 0.074247 | 0.074247 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44708 | 0.44708 | 0.44708 | 0.0 | 1.64 Other | | 0.0214 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575140 ave 575140 max 575140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575140 Ave neighs/atom = 143.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218246263562, Press = 0.645658915671698 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15313.907 -15313.907 -15474.679 -15474.679 311.02437 311.02437 59681.797 59681.797 836.1649 836.1649 11000 -15303.775 -15303.775 -15469.577 -15469.577 320.75553 320.75553 59733.173 59733.173 -50.188572 -50.188572 Loop time of 28.9416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.985 ns/day, 8.039 hours/ns, 34.552 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.341 | 28.341 | 28.341 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073629 | 0.073629 | 0.073629 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46596 | 0.46596 | 0.46596 | 0.0 | 1.61 Other | | 0.06138 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575118 ave 575118 max 575118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575118 Ave neighs/atom = 143.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.310569426739, Press = 6.31726301386423 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15303.775 -15303.775 -15469.577 -15469.577 320.75553 320.75553 59733.173 59733.173 -50.188572 -50.188572 12000 -15311.272 -15311.272 -15471.356 -15471.356 309.69414 309.69414 59728.466 59728.466 -284.72547 -284.72547 Loop time of 26.5249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.368 hours/ns, 37.700 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.11 | 26.11 | 26.11 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23527 | 0.23527 | 0.23527 | 0.0 | 0.89 Other | | 0.0453 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574538 ave 574538 max 574538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574538 Ave neighs/atom = 143.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435990416573, Press = 1.68880973584472 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15311.272 -15311.272 -15471.356 -15471.356 309.69414 309.69414 59728.466 59728.466 -284.72547 -284.72547 13000 -15306.68 -15306.68 -15467.994 -15467.994 312.07357 312.07357 59706.82 59706.82 999.93083 999.93083 Loop time of 26.5664 on 1 procs for 1000 steps with 4000 atoms Performance: 3.252 ns/day, 7.380 hours/ns, 37.642 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.037 | 26.037 | 26.037 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13357 | 0.13357 | 0.13357 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37495 | 0.37495 | 0.37495 | 0.0 | 1.41 Other | | 0.02122 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574614 ave 574614 max 574614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574614 Ave neighs/atom = 143.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.5752731142, Press = 7.54242688247289 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15306.68 -15306.68 -15467.994 -15467.994 312.07357 312.07357 59706.82 59706.82 999.93083 999.93083 14000 -15310.644 -15310.644 -15470.534 -15470.534 309.31883 309.31883 59656.815 59656.815 2235.9356 2235.9356 Loop time of 25.7748 on 1 procs for 1000 steps with 4000 atoms Performance: 3.352 ns/day, 7.160 hours/ns, 38.798 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.182 | 25.182 | 25.182 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09403 | 0.09403 | 0.09403 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43615 | 0.43615 | 0.43615 | 0.0 | 1.69 Other | | 0.06228 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575652 ave 575652 max 575652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575652 Ave neighs/atom = 143.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519174883277, Press = 4.53792341040074 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15310.644 -15310.644 -15470.534 -15470.534 309.31883 309.31883 59656.815 59656.815 2235.9356 2235.9356 15000 -15309.672 -15309.672 -15472.103 -15472.103 314.23318 314.23318 59698.805 59698.805 669.46429 669.46429 Loop time of 27.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 3.187 ns/day, 7.531 hours/ns, 36.886 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.596 | 26.596 | 26.596 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094371 | 0.094371 | 0.094371 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37948 | 0.37948 | 0.37948 | 0.0 | 1.40 Other | | 0.0414 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575946 ave 575946 max 575946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575946 Ave neighs/atom = 143.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.507548577713, Press = -0.699395946162879 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15309.672 -15309.672 -15472.103 -15472.103 314.23318 314.23318 59698.805 59698.805 669.46429 669.46429 16000 -15310.358 -15310.358 -15472.888 -15472.888 314.42552 314.42552 59681.965 59681.965 1127.7904 1127.7904 Loop time of 24.9297 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.113 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.42 | 24.42 | 24.42 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33504 | 0.33504 | 0.33504 | 0.0 | 1.34 Other | | 0.04136 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575620 ave 575620 max 575620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575620 Ave neighs/atom = 143.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.566807249067, Press = 1.17136052813457 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15310.358 -15310.358 -15472.888 -15472.888 314.42552 314.42552 59681.965 59681.965 1127.7904 1127.7904 17000 -15305.8 -15305.8 -15467.851 -15467.851 313.49821 313.49821 59731.408 59731.408 177.19233 177.19233 Loop time of 25.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 3.374 ns/day, 7.113 hours/ns, 39.054 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.053 | 25.053 | 25.053 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39799 | 0.39799 | 0.39799 | 0.0 | 1.55 Other | | 0.04101 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575354 ave 575354 max 575354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575354 Ave neighs/atom = 143.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.68108601389, Press = -3.30001257243204 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15305.8 -15305.8 -15467.851 -15467.851 313.49821 313.49821 59731.408 59731.408 177.19233 177.19233 18000 -15308.85 -15308.85 -15470.921 -15470.921 313.53735 313.53735 59712.896 59712.896 322.14751 322.14751 Loop time of 24.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 3.484 ns/day, 6.889 hours/ns, 40.319 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.409 | 24.409 | 24.409 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053654 | 0.053654 | 0.053654 | 0.0 | 0.22 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.29783 | 0.29783 | 0.29783 | 0.0 | 1.20 Other | | 0.04126 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574894 ave 574894 max 574894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574894 Ave neighs/atom = 143.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.640317407188, Press = -3.32431183730706 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15308.85 -15308.85 -15470.921 -15470.921 313.53735 313.53735 59712.896 59712.896 322.14751 322.14751 19000 -15311.431 -15311.431 -15473.583 -15473.583 313.69367 313.69367 59745.757 59745.757 -1029.2322 -1029.2322 Loop time of 23.7314 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.592 hours/ns, 42.138 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.168 | 23.168 | 23.168 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094569 | 0.094569 | 0.094569 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42712 | 0.42712 | 0.42712 | 0.0 | 1.80 Other | | 0.04151 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575176 ave 575176 max 575176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575176 Ave neighs/atom = 143.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453458132722, Press = -0.992014059076493 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15311.431 -15311.431 -15473.583 -15473.583 313.69367 313.69367 59745.757 59745.757 -1029.2322 -1029.2322 20000 -15310.489 -15310.489 -15475.634 -15475.634 319.48408 319.48408 59726.766 59726.766 -635.4615 -635.4615 Loop time of 22.635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.817 ns/day, 6.288 hours/ns, 44.179 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.194 | 22.194 | 22.194 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094126 | 0.094126 | 0.094126 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30562 | 0.30562 | 0.30562 | 0.0 | 1.35 Other | | 0.04171 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574358 ave 574358 max 574358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574358 Ave neighs/atom = 143.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358202330208, Press = -0.486166200334112 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15310.489 -15310.489 -15475.634 -15475.634 319.48408 319.48408 59726.766 59726.766 -635.4615 -635.4615 21000 -15311.37 -15311.37 -15472.263 -15472.263 311.25868 311.25868 59681.374 59681.374 1115.3538 1115.3538 Loop time of 23.1329 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.228 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.602 | 22.602 | 22.602 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094082 | 0.094082 | 0.094082 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35552 | 0.35552 | 0.35552 | 0.0 | 1.54 Other | | 0.08161 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574722 ave 574722 max 574722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574722 Ave neighs/atom = 143.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.206055036676, Press = 0.581155642698483 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15311.37 -15311.37 -15472.263 -15472.263 311.25868 311.25868 59681.374 59681.374 1115.3538 1115.3538 22000 -15309.201 -15309.201 -15471.261 -15471.261 313.51626 313.51626 59687.497 59687.497 1104.5057 1104.5057 Loop time of 21.5493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.405 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.289 | 22.289 | 22.289 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05462 | 0.05462 | 0.05462 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30549 | 0.30549 | 0.30549 | 0.0 | 1.34 Other | | 0.08141 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573884 ave 573884 max 573884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573884 Ave neighs/atom = 143.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.994138981354, Press = -1.31974838279919 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15331.968 -15331.968 -15481.226 -15481.226 288.74976 288.74976 59653.08 59653.08 619.99685 619.99685 23000 -15328.284 -15328.284 -15481.006 -15481.006 295.45152 295.45152 59630.218 59630.218 1411.1915 1411.1915 Loop time of 21.9782 on 1 procs for 1000 steps with 4000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.500 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.48 | 21.48 | 21.48 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32344 | 0.32344 | 0.32344 | 0.0 | 1.47 Other | | 0.02103 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575036 ave 575036 max 575036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575036 Ave neighs/atom = 143.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.979706281239, Press = 0.9641700057453 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15328.284 -15328.284 -15481.006 -15481.006 295.45152 295.45152 59630.218 59630.218 1411.1915 1411.1915 24000 -15330.772 -15330.772 -15482.647 -15482.647 293.81222 293.81222 59646.491 59646.491 591.55408 591.55408 Loop time of 22.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 3.917 ns/day, 6.128 hours/ns, 45.333 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.738 | 21.738 | 21.738 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073556 | 0.073556 | 0.073556 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22643 | 0.22643 | 0.22643 | 0.0 | 1.03 Other | | 0.02145 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 0 FullNghs: 573106 ave 573106 max 573106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573106 Ave neighs/atom = 143.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.565187461136, Press = -1.39275372474711 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15375.312 -15375.312 -15505.64 -15505.64 252.12782 252.12782 59563.148 59563.148 -286.06143 -286.06143 25000 -15369.555 -15369.555 -15502.003 -15502.003 256.22823 256.22823 59591.938 59591.938 -639.5977 -639.5977 Loop time of 18.0395 on 1 procs for 1000 steps with 4000 atoms Performance: 4.790 ns/day, 5.011 hours/ns, 55.434 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.612 | 17.612 | 17.612 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094041 | 0.094041 | 0.094041 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29197 | 0.29197 | 0.29197 | 0.0 | 1.62 Other | | 0.04166 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572282 ave 572282 max 572282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572282 Ave neighs/atom = 143.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.612595171914, Press = 0.064617880109236 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15369.555 -15369.555 -15502.003 -15502.003 256.22823 256.22823 59591.938 59591.938 -639.5977 -639.5977 26000 -15375.428 -15375.428 -15508.621 -15508.621 257.67229 257.67229 59542.019 59542.019 18.274611 18.274611 Loop time of 18.4984 on 1 procs for 1000 steps with 4000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.059 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.119 | 18.119 | 18.119 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073324 | 0.073324 | 0.073324 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26502 | 0.26502 | 0.26502 | 0.0 | 1.43 Other | | 0.04131 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572682 ave 572682 max 572682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572682 Ave neighs/atom = 143.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.629416481024, Press = -0.626250423400002 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15375.428 -15375.428 -15508.621 -15508.621 257.67229 257.67229 59542.019 59542.019 18.274611 18.274611 27000 -15367.429 -15367.429 -15500.621 -15500.621 257.66809 257.66809 59584.871 59584.871 -185.34961 -185.34961 Loop time of 20.1732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.283 ns/day, 5.604 hours/ns, 49.571 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.774 | 19.774 | 19.774 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.56 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24444 | 0.24444 | 0.24444 | 0.0 | 1.21 Other | | 0.04142 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572110 ave 572110 max 572110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572110 Ave neighs/atom = 143.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.6550454513, Press = 0.108953295548788 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15367.429 -15367.429 -15500.621 -15500.621 257.66809 257.66809 59584.871 59584.871 -185.34961 -185.34961 28000 -15373.08 -15373.08 -15506.855 -15506.855 258.79753 258.79753 59532.757 59532.757 521.37199 521.37199 Loop time of 17.9704 on 1 procs for 1000 steps with 4000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.647 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.671 | 17.671 | 17.671 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093541 | 0.093541 | 0.093541 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18489 | 0.18489 | 0.18489 | 0.0 | 1.03 Other | | 0.02109 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573062 ave 573062 max 573062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573062 Ave neighs/atom = 143.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.692400794946, Press = -0.599430540815144 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15373.08 -15373.08 -15506.855 -15506.855 258.79753 258.79753 59532.757 59532.757 521.37199 521.37199 29000 -15372.05 -15372.05 -15503.525 -15503.525 254.34677 254.34677 59613.538 59613.538 -1532.3465 -1532.3465 Loop time of 18.8825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.959 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.503 | 18.503 | 18.503 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22478 | 0.22478 | 0.22478 | 0.0 | 1.19 Other | | 0.04126 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572622 ave 572622 max 572622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572622 Ave neighs/atom = 143.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.674048030909, Press = -2.68828701485442 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15372.05 -15372.05 -15503.525 -15503.525 254.34677 254.34677 59613.538 59613.538 -1532.3465 -1532.3465 30000 -15373.22 -15373.22 -15506.436 -15506.436 257.71464 257.71464 59604.769 59604.769 -1713.1842 -1713.1842 Loop time of 18.2846 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.691 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.925 | 17.925 | 17.925 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053561 | 0.053561 | 0.053561 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 1.34 Other | | 0.06137 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572672 ave 572672 max 572672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572672 Ave neighs/atom = 143.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.634801478558, Press = -0.327711734211427 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15373.22 -15373.22 -15506.436 -15506.436 257.71464 257.71464 59604.769 59604.769 -1713.1842 -1713.1842 31000 -15373.8 -15373.8 -15506.256 -15506.256 256.2447 256.2447 59549.209 59549.209 185.07501 185.07501 Loop time of 17.3552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.620 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.012 | 17.012 | 17.012 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055082 | 0.055082 | 0.055082 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26676 | 0.26676 | 0.26676 | 0.0 | 1.54 Other | | 0.02172 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572126 ave 572126 max 572126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572126 Ave neighs/atom = 143.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.636172962968, Press = 0.0589855044011477 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15373.8 -15373.8 -15506.256 -15506.256 256.2447 256.2447 59549.209 59549.209 185.07501 185.07501 32000 -15375.434 -15375.434 -15504.821 -15504.821 250.30825 250.30825 59568.924 59568.924 -288.49002 -288.49002 Loop time of 17.2303 on 1 procs for 1000 steps with 4000 atoms Performance: 5.014 ns/day, 4.786 hours/ns, 58.037 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.925 | 16.925 | 16.925 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053863 | 0.053863 | 0.053863 | 0.0 | 0.31 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.23012 | 0.23012 | 0.23012 | 0.0 | 1.34 Other | | 0.02136 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572724 ave 572724 max 572724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572724 Ave neighs/atom = 143.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.565704006976, Press = -0.933223972246965 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15375.434 -15375.434 -15504.821 -15504.821 250.30825 250.30825 59568.924 59568.924 -288.49002 -288.49002 33000 -15373.266 -15373.266 -15506.034 -15506.034 256.85047 256.85047 59542.265 59542.265 400.88643 400.88643 Loop time of 16.321 on 1 procs for 1000 steps with 4000 atoms Performance: 5.294 ns/day, 4.534 hours/ns, 61.271 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.04 | 16.04 | 16.04 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074255 | 0.074255 | 0.074255 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18537 | 0.18537 | 0.18537 | 0.0 | 1.14 Other | | 0.02128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572762 ave 572762 max 572762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572762 Ave neighs/atom = 143.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.562295163643, Press = 0.140527870392211 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15373.266 -15373.266 -15506.034 -15506.034 256.85047 256.85047 59542.265 59542.265 400.88643 400.88643 34000 -15378.008 -15378.008 -15506.123 -15506.123 247.84802 247.84802 59582.52 59582.52 -999.21462 -999.21462 Loop time of 17.2965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.995 ns/day, 4.805 hours/ns, 57.815 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.934 | 16.934 | 16.934 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055198 | 0.055198 | 0.055198 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26596 | 0.26596 | 0.26596 | 0.0 | 1.54 Other | | 0.04159 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572752 ave 572752 max 572752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572752 Ave neighs/atom = 143.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.526097065552, Press = 1.17661095615647 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15378.008 -15378.008 -15506.123 -15506.123 247.84802 247.84802 59582.52 59582.52 -999.21462 -999.21462 35000 -15372.708 -15372.708 -15505.415 -15505.415 256.73134 256.73134 59479.967 59479.967 2379.8535 2379.8535 Loop time of 16.9567 on 1 procs for 1000 steps with 4000 atoms Performance: 5.095 ns/day, 4.710 hours/ns, 58.974 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074126 | 0.074126 | 0.074126 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22492 | 0.22492 | 0.22492 | 0.0 | 1.33 Other | | 0.04157 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572200 ave 572200 max 572200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572200 Ave neighs/atom = 143.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434715391867, Press = 0.554362107087958 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15372.708 -15372.708 -15505.415 -15505.415 256.73134 256.73134 59479.967 59479.967 2379.8535 2379.8535 36000 -15371.799 -15371.799 -15501.693 -15501.693 251.28805 251.28805 59575.613 59575.613 -148.9216 -148.9216 Loop time of 16.7528 on 1 procs for 1000 steps with 4000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.691 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.413 | 16.413 | 16.413 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073924 | 0.073924 | 0.073924 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22466 | 0.22466 | 0.22466 | 0.0 | 1.34 Other | | 0.04155 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573556 ave 573556 max 573556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573556 Ave neighs/atom = 143.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420551565155, Press = 0.179809384819608 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15371.799 -15371.799 -15501.693 -15501.693 251.28805 251.28805 59575.613 59575.613 -148.9216 -148.9216 37000 -15372.139 -15372.139 -15504.907 -15504.907 256.84989 256.84989 59516.642 59516.642 1437.889 1437.889 Loop time of 16.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 5.114 ns/day, 4.693 hours/ns, 59.189 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.556 | 16.556 | 16.556 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053967 | 0.053967 | 0.053967 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24423 | 0.24423 | 0.24423 | 0.0 | 1.45 Other | | 0.04136 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572868 ave 572868 max 572868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572868 Ave neighs/atom = 143.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396598589385, Press = 0.581069488520151 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15372.139 -15372.139 -15504.907 -15504.907 256.84989 256.84989 59516.642 59516.642 1437.889 1437.889 38000 -15377.275 -15377.275 -15507.034 -15507.034 251.0264 251.0264 59488.966 59488.966 1857.7053 1857.7053 Loop time of 16.944 on 1 procs for 1000 steps with 4000 atoms Performance: 5.099 ns/day, 4.707 hours/ns, 59.018 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.642 | 16.642 | 16.642 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053614 | 0.053614 | 0.053614 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20703 | 0.20703 | 0.20703 | 0.0 | 1.22 Other | | 0.04173 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573462 ave 573462 max 573462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573462 Ave neighs/atom = 143.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404601659527, Press = -1.28032864612096 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15377.275 -15377.275 -15507.034 -15507.034 251.0264 251.0264 59488.966 59488.966 1857.7053 1857.7053 39000 -15373.289 -15373.289 -15504.12 -15504.12 253.09982 253.09982 59579.44 59579.44 -535.64592 -535.64592 Loop time of 17.0426 on 1 procs for 1000 steps with 4000 atoms Performance: 5.070 ns/day, 4.734 hours/ns, 58.677 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.744 | 16.744 | 16.744 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053216 | 0.053216 | 0.053216 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22464 | 0.22464 | 0.22464 | 0.0 | 1.32 Other | | 0.02112 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573606 ave 573606 max 573606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573606 Ave neighs/atom = 143.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367649644703, Press = -0.118998902932376 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15373.289 -15373.289 -15504.12 -15504.12 253.09982 253.09982 59579.44 59579.44 -535.64592 -535.64592 40000 -15372.881 -15372.881 -15505.177 -15505.177 255.93596 255.93596 59559.473 59559.473 -24.795316 -24.795316 Loop time of 17.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.995 ns/day, 4.805 hours/ns, 57.815 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.946 | 16.946 | 16.946 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073961 | 0.073961 | 0.073961 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23494 | 0.23494 | 0.23494 | 0.0 | 1.36 Other | | 0.04138 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572500 ave 572500 max 572500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572500 Ave neighs/atom = 143.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359744693698, Press = -0.363194593325818 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15372.881 -15372.881 -15505.177 -15505.177 255.93596 255.93596 59559.473 59559.473 -24.795316 -24.795316 41000 -15376.121 -15376.121 -15505.736 -15505.736 250.74813 250.74813 59548.779 59548.779 208.12628 208.12628 Loop time of 17.1984 on 1 procs for 1000 steps with 4000 atoms Performance: 5.024 ns/day, 4.777 hours/ns, 58.145 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.861 | 16.861 | 16.861 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 0.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18314 | 0.18314 | 0.18314 | 0.0 | 1.06 Other | | 0.02102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572782 ave 572782 max 572782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572782 Ave neighs/atom = 143.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.334085830192, Press = -0.504973052328196 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15376.121 -15376.121 -15505.736 -15505.736 250.74813 250.74813 59548.779 59548.779 208.12628 208.12628 42000 -15372.902 -15372.902 -15501.376 -15501.376 248.54115 248.54115 59541.23 59541.23 958.09153 958.09153 Loop time of 15.5337 on 1 procs for 1000 steps with 4000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.376 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.19 | 15.19 | 15.19 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11483 | 0.11483 | 0.11483 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20771 | 0.20771 | 0.20771 | 0.0 | 1.34 Other | | 0.02166 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573488 ave 573488 max 573488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573488 Ave neighs/atom = 143.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.298693215156, Press = -0.355113901750463 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15372.902 -15372.902 -15501.376 -15501.376 248.54115 248.54115 59541.23 59541.23 958.09153 958.09153 43000 -15373.865 -15373.865 -15506.402 -15506.402 256.40153 256.40153 59587.17 59587.17 -995.38053 -995.38053 Loop time of 17.3602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.977 ns/day, 4.822 hours/ns, 57.603 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.028 | 17.028 | 17.028 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084301 | 0.084301 | 0.084301 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2062 | 0.2062 | 0.2062 | 0.0 | 1.19 Other | | 0.04153 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573606 ave 573606 max 573606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573606 Ave neighs/atom = 143.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.293311240623, Press = -1.45535170128806 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15373.865 -15373.865 -15506.402 -15506.402 256.40153 256.40153 59587.17 59587.17 -995.38053 -995.38053 44000 -15377.651 -15377.651 -15505.779 -15505.779 247.87276 247.87276 59549.048 59549.048 149.22375 149.22375 Loop time of 18.4313 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.120 hours/ns, 54.255 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 0.40 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.27509 | 0.27509 | 0.27509 | 0.0 | 1.49 Other | | 0.05143 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572616 ave 572616 max 572616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572616 Ave neighs/atom = 143.154 Neighbor list builds = 0 Dangerous builds = 0 59558.5183393221 LAMMPS calculation completed