LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.9999120 2.9999120 2.9999120 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.999120 29.999120 29.999120) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 26997.6228949697 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 26997.623 26997.623 3405.7588 3405.7588 1000 -10428.404 -10428.404 -10511.127 -10511.127 320.1435 320.1435 27161.464 27161.464 2368.4193 2368.4193 Loop time of 70.0417 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.456 hours/ns, 14.277 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.897 | 69.897 | 69.897 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.15 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10428.404 -10428.404 -10511.127 -10511.127 320.1435 320.1435 27161.464 27161.464 2368.4193 2368.4193 2000 -10426.666 -10426.666 -10507.51 -10507.51 312.87366 312.87366 27197.447 27197.447 381.47547 381.47547 Loop time of 70.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.717 hours/ns, 14.088 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.798 | 70.798 | 70.798 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 0.04 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.14596 | 0.14596 | 0.14596 | 0.0 | 0.21 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223772.0 ave 223772 max 223772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223772 Ave neighs/atom = 111.88600 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10426.666 -10426.666 -10507.51 -10507.51 312.87366 312.87366 27197.447 27197.447 381.47547 381.47547 3000 -10430.337 -10430.337 -10520.776 -10520.776 350.00963 350.00963 27208.18 27208.18 -976.67681 -976.67681 Loop time of 68.6149 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.060 hours/ns, 14.574 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.469 | 68.469 | 68.469 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 0.04 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.087878 | 0.087878 | 0.087878 | 0.0 | 0.13 Other | | 0.03148 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223650.0 ave 223650 max 223650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223650 Ave neighs/atom = 111.82500 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10430.337 -10430.337 -10520.776 -10520.776 350.00963 350.00963 27208.18 27208.18 -976.67681 -976.67681 4000 -10425.745 -10425.745 -10514.626 -10514.626 343.97705 343.97705 27221.81 27221.81 -1007.9697 -1007.9697 Loop time of 70.597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.610 hours/ns, 14.165 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.463 | 70.463 | 70.463 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035066 | 0.035066 | 0.035066 | 0.0 | 0.05 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.086919 | 0.086919 | 0.086919 | 0.0 | 0.12 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10425.745 -10425.745 -10514.626 -10514.626 343.97705 343.97705 27221.81 27221.81 -1007.9697 -1007.9697 5000 -10430.61 -10430.61 -10519.178 -10519.178 342.76362 342.76362 27230.895 27230.895 -2250.3256 -2250.3256 Loop time of 71.128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.974 | 70.974 | 70.974 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047237 | 0.047237 | 0.047237 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.094104 | 0.094104 | 0.094104 | 0.0 | 0.13 Other | | 0.01241 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778.0 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.88900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.305235179795, Press = -14.6653445432259 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10430.61 -10430.61 -10519.178 -10519.178 342.76362 342.76362 27230.895 27230.895 -2250.3256 -2250.3256 6000 -10426.945 -10426.945 -10513.807 -10513.807 336.1631 336.1631 27245.878 27245.878 -2281.3547 -2281.3547 Loop time of 67.8748 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.854 hours/ns, 14.733 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.723 | 67.723 | 67.723 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.17 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.313907493838, Press = 46.2617082661544 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10426.945 -10426.945 -10513.807 -10513.807 336.1631 336.1631 27245.878 27245.878 -2281.3547 -2281.3547 7000 -10428.206 -10428.206 -10510.998 -10510.998 320.41428 320.41428 27217.246 27217.246 -761.61693 -761.61693 Loop time of 70.761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.656 hours/ns, 14.132 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------------- Pair | 69.203 | 69.203 | 69.203 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026585 | 0.026585 | 0.026585 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13992 | 0.13992 | 0.13992 | 0.0 | 0.20 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223880.0 ave 223880 max 223880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223880 Ave neighs/atom = 111.94000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066155163075, Press = 31.7820071637212 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10450.002 -10450.002 -10522.395 -10522.395 280.1684 280.1684 27150.872 27150.872 1536.5517 1536.5517 8000 -10450.323 -10450.323 -10525.478 -10525.478 290.85667 290.85667 27190.713 27190.713 -1020.3759 -1020.3759 Loop time of 69.9818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.439 hours/ns, 14.289 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.811 | 69.811 | 69.811 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 0.04 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.19 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223846.0 ave 223846 max 223846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223846 Ave neighs/atom = 111.92300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.022209575302, Press = 18.3533871103191 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10450.323 -10450.323 -10525.478 -10525.478 290.85667 290.85667 27190.713 27190.713 -1020.3759 -1020.3759 9000 -10448.332 -10448.332 -10523.858 -10523.858 292.29369 292.29369 27183.152 27183.152 -306.30893 -306.30893 Loop time of 69.4144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.282 hours/ns, 14.406 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.285 | 69.285 | 69.285 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.091862 | 0.091862 | 0.091862 | 0.0 | 0.13 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223896.0 ave 223896 max 223896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223896 Ave neighs/atom = 111.94800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.510353547745, Press = 6.07241497963133 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10448.332 -10448.332 -10523.858 -10523.858 292.29369 292.29369 27183.152 27183.152 -306.30893 -306.30893 10000 -10450.736 -10450.736 -10526.897 -10526.897 294.7528 294.7528 27163.691 27163.691 517.10631 517.10631 Loop time of 72.1502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.198 ns/day, 20.042 hours/ns, 13.860 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.995 | 71.995 | 71.995 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046303 | 0.046303 | 0.046303 | 0.0 | 0.06 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.092407 | 0.092407 | 0.092407 | 0.0 | 0.13 Other | | 0.01655 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223842.0 ave 223842 max 223842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223842 Ave neighs/atom = 111.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.077406177243, Press = 7.92518075592531 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10450.736 -10450.736 -10526.897 -10526.897 294.7528 294.7528 27163.691 27163.691 517.10631 517.10631 11000 -10446.749 -10446.749 -10523.633 -10523.633 297.54722 297.54722 27183.103 27183.103 -257.13785 -257.13785 Loop time of 70.964 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.762 | 70.762 | 70.762 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.23 Other | | 0.01276 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223902.0 ave 223902 max 223902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223902 Ave neighs/atom = 111.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909784594769, Press = 9.29054115245483 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10446.749 -10446.749 -10523.633 -10523.633 297.54722 297.54722 27183.103 27183.103 -257.13785 -257.13785 12000 -10446.358 -10446.358 -10524.113 -10524.113 300.91974 300.91974 27198.521 27198.521 -1061.1792 -1061.1792 Loop time of 70.4778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.577 hours/ns, 14.189 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.29 | 70.29 | 70.29 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046179 | 0.046179 | 0.046179 | 0.0 | 0.07 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.19 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223882.0 ave 223882 max 223882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223882 Ave neighs/atom = 111.94100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824194545372, Press = -0.479165163882239 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10446.358 -10446.358 -10524.113 -10524.113 300.91974 300.91974 27198.521 27198.521 -1061.1792 -1061.1792 13000 -10448.54 -10448.54 -10523.606 -10523.606 290.51214 290.51214 27121.639 27121.639 3102.5087 3102.5087 Loop time of 68.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.264 ns/day, 18.993 hours/ns, 14.625 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.22 | 68.22 | 68.22 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223850.0 ave 223850 max 223850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223850 Ave neighs/atom = 111.92500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950243748145, Press = 3.38441122966977 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10448.54 -10448.54 -10523.606 -10523.606 290.51214 290.51214 27121.639 27121.639 3102.5087 3102.5087 14000 -10450.515 -10450.515 -10523.19 -10523.19 281.25984 281.25984 27169.896 27169.896 278.17741 278.17741 Loop time of 62.0624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.392 ns/day, 17.240 hours/ns, 16.113 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.915 | 61.915 | 61.915 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.089869 | 0.089869 | 0.089869 | 0.0 | 0.14 Other | | 0.03137 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223904.0 ave 223904 max 223904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223904 Ave neighs/atom = 111.95200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.004486180502, Press = 11.9874062531961 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10450.515 -10450.515 -10523.19 -10523.19 281.25984 281.25984 27169.896 27169.896 278.17741 278.17741 15000 -10449.426 -10449.426 -10524.871 -10524.871 291.98112 291.98112 27192.308 27192.308 -996.22362 -996.22362 Loop time of 63.7288 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.691 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.562 | 63.562 | 63.562 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046204 | 0.046204 | 0.046204 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.17 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223866.0 ave 223866 max 223866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223866 Ave neighs/atom = 111.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900770585866, Press = 3.66097173575161 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10449.426 -10449.426 -10524.871 -10524.871 291.98112 291.98112 27192.308 27192.308 -996.22362 -996.22362 16000 -10447.77 -10447.77 -10522.481 -10522.481 289.13922 289.13922 27173.449 27173.449 186.28315 186.28315 Loop time of 62.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.392 ns/day, 17.238 hours/ns, 16.114 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.928 | 61.928 | 61.928 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090572 | 0.090572 | 0.090572 | 0.0 | 0.15 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223872.0 ave 223872 max 223872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223872 Ave neighs/atom = 111.93600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678058005704, Press = 2.55400371641064 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10447.77 -10447.77 -10522.481 -10522.481 289.13922 289.13922 27173.449 27173.449 186.28315 186.28315 17000 -10450.265 -10450.265 -10524.386 -10524.386 286.85868 286.85868 27164.273 27164.273 441.38498 441.38498 Loop time of 63.8707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.742 hours/ns, 15.657 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.703 | 63.703 | 63.703 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.13029 | 0.13029 | 0.13029 | 0.0 | 0.20 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223852.0 ave 223852 max 223852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223852 Ave neighs/atom = 111.92600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.777378899479, Press = 4.75225361629632 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10450.265 -10450.265 -10524.386 -10524.386 286.85868 286.85868 27164.273 27164.273 441.38498 441.38498 18000 -10447.069 -10447.069 -10526.494 -10526.494 307.38444 307.38444 27191.092 27191.092 -897.27749 -897.27749 Loop time of 63.4008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.213 | 63.213 | 63.213 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.24 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223866.0 ave 223866 max 223866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223866 Ave neighs/atom = 111.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.026448676171, Press = 3.53298351491 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10447.069 -10447.069 -10526.494 -10526.494 307.38444 307.38444 27191.092 27191.092 -897.27749 -897.27749 19000 -10448.72 -10448.72 -10524.536 -10524.536 293.41418 293.41418 27185.637 27185.637 -489.49103 -489.49103 Loop time of 65.307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.141 hours/ns, 15.312 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.153 | 65.153 | 65.153 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026368 | 0.026368 | 0.026368 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1162 | 0.1162 | 0.1162 | 0.0 | 0.18 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223868.0 ave 223868 max 223868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223868 Ave neighs/atom = 111.93400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073541270595, Press = 0.304732123081977 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10448.72 -10448.72 -10524.536 -10524.536 293.41418 293.41418 27185.637 27185.637 -489.49103 -489.49103 20000 -10446.631 -10446.631 -10522.323 -10522.323 292.93482 292.93482 27142.711 27142.711 2061.4004 2061.4004 Loop time of 61.4228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.407 ns/day, 17.062 hours/ns, 16.281 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.295 | 61.295 | 61.295 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0263 | 0.0263 | 0.0263 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090006 | 0.090006 | 0.090006 | 0.0 | 0.15 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223874.0 ave 223874 max 223874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223874 Ave neighs/atom = 111.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.014022912704, Press = 3.41744448719565 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10446.631 -10446.631 -10522.323 -10522.323 292.93482 292.93482 27142.711 27142.711 2061.4004 2061.4004 21000 -10448.816 -10448.816 -10524.556 -10524.556 293.1224 293.1224 259.30706 27161.169 27161.169 -718.14623 -718.14623 Loop time of 66.1746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.382 hours/ns, 15.112 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.044 | 66.044 | 66.044 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 0.04 Output | 5.61e-05 | 5.61e-05 | 5.61e-05 | 0.0 | 0.00 Modify | 0.092071 | 0.092071 | 0.092071 | 0.0 | 0.14 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.644956258637, Press = -0.426802379480486 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10469.778 -10469.778 -10536.781 -10536.781 259.30706 259.30706 27161.169 27161.169 -718.14623 -718.14623 22000 -10470.873 -10470.873 -10539.544 -10539.544 265.76191 265.76191 27112.71 27112.71 1891.3178 1891.3178 Loop time of 63.4306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.362 ns/day, 17.620 hours/ns, 15.765 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.281 | 63.281 | 63.281 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026316 | 0.026316 | 0.026316 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.17 Other | | 0.01208 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958.0 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.97900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.558834421957, Press = -4.17907804826591 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10470.873 -10470.873 -10539.544 -10539.544 265.76191 265.76191 27112.71 27112.71 1891.3178 1891.3178 23000 -10469.086 -10469.086 -10535.079 -10535.079 255.40261 255.40261 27152.229 27152.229 -50.193479 -50.193479 Loop time of 58.2249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.484 ns/day, 16.174 hours/ns, 17.175 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.075 | 58.075 | 58.075 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090646 | 0.090646 | 0.090646 | 0.0 | 0.16 Other | | 0.03026 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.534330310707, Press = -5.61650591422791 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10469.086 -10469.086 -10535.079 -10535.079 255.40261 255.40261 27152.229 27152.229 -50.193479 -50.193479 24000 -10470.962 -10470.962 -10536.742 -10536.742 254.57588 254.57588 27162.365 27162.365 -767.83356 -767.83356 Loop time of 58.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.119 hours/ns, 17.233 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.878 | 57.878 | 57.878 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027567 | 0.027567 | 0.027567 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.19 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.503926361823, Press = -4.66850859740439 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10470.962 -10470.962 -10536.742 -10536.742 254.57588 254.57588 27162.365 27162.365 -767.83356 -767.83356 25000 -10468.797 -10468.797 -10533.996 -10533.996 252.32932 252.32932 27156.623 27156.623 -277.17125 -277.17125 Loop time of 58.1024 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.140 hours/ns, 17.211 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.973 | 57.973 | 57.973 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026239 | 0.026239 | 0.026239 | 0.0 | 0.05 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.091386 | 0.091386 | 0.091386 | 0.0 | 0.16 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445250655635, Press = -3.38457006470408 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10468.797 -10468.797 -10533.996 -10533.996 252.32932 252.32932 27156.623 27156.623 -277.17125 -277.17125 26000 -10470.381 -10470.381 -10534.357 -10534.357 247.59332 247.59332 27127.516 27127.516 1220.3914 1220.3914 Loop time of 57.423 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.951 hours/ns, 17.415 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.294 | 57.294 | 57.294 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026258 | 0.026258 | 0.026258 | 0.0 | 0.05 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.090937 | 0.090937 | 0.090937 | 0.0 | 0.16 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964.0 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.98200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.320031528046, Press = -2.59174176899483 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10470.381 -10470.381 -10534.357 -10534.357 247.59332 247.59332 27127.516 27127.516 1220.3914 1220.3914 27000 -10469.197 -10469.197 -10534.213 -10534.213 251.61783 251.61783 27116.446 27116.446 2103.7353 2103.7353 Loop time of 57.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.071 hours/ns, 17.284 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.705 | 57.705 | 57.705 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.20 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.250868262207, Press = -5.32316959119453 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10469.197 -10469.197 -10534.213 -10534.213 251.61783 251.61783 27116.446 27116.446 2103.7353 2103.7353 28000 -10466.371 -10466.371 -10534.948 -10534.948 265.40054 265.40054 27176.67 27176.67 -1249.4593 -1249.4593 Loop time of 57.6227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.006 hours/ns, 17.354 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.47 | 57.47 | 57.47 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.20 Other | | 0.01294 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.220117161516, Press = -6.01544995276482 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10466.371 -10466.371 -10534.948 -10534.948 265.40054 265.40054 27176.67 27176.67 -1249.4593 -1249.4593 29000 -10470.245 -10470.245 -10534.893 -10534.893 250.19087 250.19087 27178.365 27178.365 -1533.9899 -1533.9899 Loop time of 57.2639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.907 hours/ns, 17.463 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.136 | 57.136 | 57.136 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026284 | 0.026284 | 0.026284 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090184 | 0.090184 | 0.090184 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.277271384449, Press = -3.18371194801281 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10470.245 -10470.245 -10534.893 -10534.893 250.19087 250.19087 27178.365 27178.365 -1533.9899 -1533.9899 30000 -10468.714 -10468.714 -10535.072 -10535.072 256.81244 256.81244 27150.523 27150.523 123.01548 123.01548 Loop time of 58.1208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.145 hours/ns, 17.206 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.972 | 57.972 | 57.972 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026528 | 0.026528 | 0.026528 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.19 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.295891552278, Press = -2.44332883781122 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10468.714 -10468.714 -10535.072 -10535.072 256.81244 256.81244 27150.523 27150.523 123.01548 123.01548 31000 -10469.474 -10469.474 -10535.216 -10535.216 254.42782 254.42782 27143.239 27143.239 492.42033 492.42033 Loop time of 57.9131 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.087 hours/ns, 17.267 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.784 | 57.784 | 57.784 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026363 | 0.026363 | 0.026363 | 0.0 | 0.05 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.091357 | 0.091357 | 0.091357 | 0.0 | 0.16 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284923750157, Press = -3.17697534041217 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10469.474 -10469.474 -10535.216 -10535.216 254.42782 254.42782 27143.239 27143.239 492.42033 492.42033 32000 -10470.265 -10470.265 -10535.942 -10535.942 254.1763 254.1763 27145.571 27145.571 249.30536 249.30536 Loop time of 57.6897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.025 hours/ns, 17.334 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.56 | 57.56 | 57.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026387 | 0.026387 | 0.026387 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.091353 | 0.091353 | 0.091353 | 0.0 | 0.16 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.269886174013, Press = -3.66044259831434 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10470.265 -10470.265 -10535.942 -10535.942 254.1763 254.1763 27145.571 27145.571 249.30536 249.30536 33000 -10468.955 -10468.955 -10533.839 -10533.839 251.10771 251.10771 27159.235 27159.235 -316.23758 -316.23758 Loop time of 58.5074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.477 ns/day, 16.252 hours/ns, 17.092 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.358 | 58.358 | 58.358 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 0.05 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.11121 | 0.11121 | 0.11121 | 0.0 | 0.19 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970.0 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.98500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336395825131, Press = -3.35942860397515 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10468.955 -10468.955 -10533.839 -10533.839 251.10771 251.10771 27159.235 27159.235 -316.23758 -316.23758 34000 -10471.721 -10471.721 -10535.368 -10535.368 246.3192 246.3192 27161.714 27161.714 -631.77227 -631.77227 Loop time of 57.7578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.496 ns/day, 16.044 hours/ns, 17.314 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.608 | 57.608 | 57.608 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046459 | 0.046459 | 0.046459 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091319 | 0.091319 | 0.091319 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284049560775, Press = -2.70217872983789 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10471.721 -10471.721 -10535.368 -10535.368 246.3192 246.3192 27161.714 27161.714 -631.77227 -631.77227 35000 -10468.942 -10468.942 -10533.739 -10533.739 250.77224 250.77224 27139.567 27139.567 774.03131 774.03131 Loop time of 57.1134 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.865 hours/ns, 17.509 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.986 | 56.986 | 56.986 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090009 | 0.090009 | 0.090009 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.233439247066, Press = -2.05891642167623 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10468.942 -10468.942 -10533.739 -10533.739 250.77224 250.77224 27139.567 27139.567 774.03131 774.03131 36000 -10475.064 -10475.064 -10537.345 -10537.345 241.03392 241.03392 27111.247 27111.247 2055.3428 2055.3428 Loop time of 58.6202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.283 hours/ns, 17.059 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.49 | 58.49 | 58.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090733 | 0.090733 | 0.090733 | 0.0 | 0.15 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.143123467035, Press = -3.35295025240097 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10475.064 -10475.064 -10537.345 -10537.345 241.03392 241.03392 27111.247 27111.247 2055.3428 2055.3428 37000 -10468.747 -10468.747 -10533.717 -10533.717 251.4403 251.4403 27166.765 27166.765 -776.32416 -776.32416 Loop time of 57.2532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.904 hours/ns, 17.466 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.125 | 57.125 | 57.125 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090651 | 0.090651 | 0.090651 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962.0 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.135855268766, Press = -5.06510443444504 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10468.747 -10468.747 -10533.717 -10533.717 251.4403 251.4403 27166.765 27166.765 -776.32416 -776.32416 38000 -10467.111 -10467.111 -10531.478 -10531.478 249.10756 249.10756 27197.359 27197.359 -2321.1679 -2321.1679 Loop time of 58.3696 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.214 hours/ns, 17.132 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.242 | 58.242 | 58.242 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026125 | 0.026125 | 0.026125 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.0899 | 0.0899 | 0.0899 | 0.0 | 0.15 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223918.0 ave 223918 max 223918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223918 Ave neighs/atom = 111.95900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162454379434, Press = -2.25272452892598 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10467.111 -10467.111 -10531.478 -10531.478 249.10756 249.10756 27197.359 27197.359 -2321.1679 -2321.1679 39000 -10470.477 -10470.477 -10536.081 -10536.081 253.89355 253.89355 27149.747 27149.747 69.845907 69.845907 Loop time of 58.2565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.483 ns/day, 16.182 hours/ns, 17.165 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.088 | 58.088 | 58.088 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.13065 | 0.13065 | 0.13065 | 0.0 | 0.22 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223916.0 ave 223916 max 223916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223916 Ave neighs/atom = 111.95800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.222371711953, Press = -1.76481169557035 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10470.477 -10470.477 -10536.081 -10536.081 253.89355 253.89355 27149.747 27149.747 69.845907 69.845907 40000 -10467.986 -10467.986 -10534.089 -10534.089 255.82641 255.82641 27139.131 27139.131 936.66791 936.66791 Loop time of 58.1477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.152 hours/ns, 17.198 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.018 | 58.018 | 58.018 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091646 | 0.091646 | 0.091646 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.268410094988, Press = -2.58254364031985 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10467.986 -10467.986 -10534.089 -10534.089 255.82641 255.82641 27139.131 27139.131 936.66791 936.66791 41000 -10469.378 -10469.378 -10535.064 -10535.064 254.20971 254.20971 27150.579 27150.579 121.98652 121.98652 Loop time of 58.9729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.381 hours/ns, 16.957 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.843 | 58.843 | 58.843 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.09061 | 0.09061 | 0.09061 | 0.0 | 0.15 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.294315792171, Press = -3.09317893264621 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10469.378 -10469.378 -10535.064 -10535.064 254.20971 254.20971 27150.579 27150.579 121.98652 121.98652 42000 -10471.985 -10471.985 -10536.966 -10536.966 251.48233 251.48233 27173.201 27173.201 -1293.7071 -1293.7071 Loop time of 58.0933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.137 hours/ns, 17.214 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.949 | 57.949 | 57.949 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026234 | 0.026234 | 0.026234 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090642 | 0.090642 | 0.090642 | 0.0 | 0.16 Other | | 0.02781 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.238868859524, Press = -3.15093446045618 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10471.985 -10471.985 -10536.966 -10536.966 251.48233 251.48233 27173.201 27173.201 -1293.7071 -1293.7071 43000 -10468.777 -10468.777 -10533.748 -10533.748 251.44545 251.44545 27180.247 27180.247 -1433.3183 -1433.3183 Loop time of 58.2132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.484 ns/day, 16.170 hours/ns, 17.178 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.078 | 58.078 | 58.078 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.097119 | 0.097119 | 0.097119 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958.0 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.97900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.222830573363, Press = -1.51079968064089 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10468.777 -10468.777 -10533.748 -10533.748 251.44545 251.44545 27180.247 27180.247 -1433.3183 -1433.3183 44000 -10471.346 -10471.346 -10537.182 -10537.182 254.79095 254.79095 27128.3 27128.3 1274.2212 1274.2212 Loop time of 57.4573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.504 ns/day, 15.960 hours/ns, 17.404 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.328 | 57.328 | 57.328 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 0.05 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.091584 | 0.091584 | 0.091584 | 0.0 | 0.16 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17809394677, Press = -1.2085159992212 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10471.346 -10471.346 -10537.182 -10537.182 254.79095 254.79095 27128.3 27128.3 1274.2212 1274.2212 45000 -10468.618 -10468.618 -10533.692 -10533.692 251.84521 251.84521 27124.81 27124.81 1686.9163 1686.9163 Loop time of 58.3519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.481 ns/day, 16.209 hours/ns, 17.137 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.219 | 58.219 | 58.219 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029558 | 0.029558 | 0.029558 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.091798 | 0.091798 | 0.091798 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964.0 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.98200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12093912994, Press = -2.76780192388519 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10468.618 -10468.618 -10533.692 -10533.692 251.84521 251.84521 27124.81 27124.81 1686.9163 1686.9163 46000 -10470.219 -10470.219 -10535.616 -10535.616 253.09392 253.09392 27164.76 27164.76 -735.61672 -735.61672 Loop time of 56.6482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.525 ns/day, 15.736 hours/ns, 17.653 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.5 | 56.5 | 56.5 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.20 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.11488874891, Press = -3.11378455507592 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10470.219 -10470.219 -10535.616 -10535.616 253.09392 253.09392 27164.76 27164.76 -735.61672 -735.61672 47000 -10466.984 -10466.984 -10533.552 -10533.552 257.62723 257.62723 27171.631 27171.631 -912.98057 -912.98057 Loop time of 58.5823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.273 hours/ns, 17.070 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.453 | 58.453 | 58.453 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090711 | 0.090711 | 0.090711 | 0.0 | 0.15 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.104761371366, Press = -2.02650799656605 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10466.984 -10466.984 -10533.552 -10533.552 257.62723 257.62723 27171.631 27171.631 -912.98057 -912.98057 48000 -10472.242 -10472.242 -10536.034 -10536.034 246.88173 246.88173 27146.515 27146.515 243.55762 243.55762 Loop time of 57.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.091 hours/ns, 17.263 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.797 | 57.797 | 57.797 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090766 | 0.090766 | 0.090766 | 0.0 | 0.16 Other | | 0.01244 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223922.0 ave 223922 max 223922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223922 Ave neighs/atom = 111.96100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087285203352, Press = -1.80704494629629 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10472.242 -10472.242 -10536.034 -10536.034 246.88173 246.88173 27146.515 27146.515 243.55762 243.55762 49000 -10469.952 -10469.952 -10535.015 -10535.015 251.80095 251.80095 27139.772 27139.772 710.32742 710.32742 Loop time of 57.7994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.495 ns/day, 16.055 hours/ns, 17.301 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.671 | 57.671 | 57.671 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090404 | 0.090404 | 0.090404 | 0.0 | 0.16 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083931098724, Press = -2.13994556227093 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10469.952 -10469.952 -10535.015 -10535.015 251.80095 251.80095 27139.772 27139.772 710.32742 710.32742 50000 -10469.398 -10469.398 -10536.109 -10536.109 258.18057 258.18057 27147.388 27147.388 248.52865 248.52865 Loop time of 59.4056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.454 ns/day, 16.502 hours/ns, 16.833 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.275 | 59.275 | 59.275 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09247 | 0.09247 | 0.09247 | 0.0 | 0.16 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.103277182561, Press = -2.4623367914979 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10469.398 -10469.398 -10536.109 -10536.109 258.18057 258.18057 27147.388 27147.388 248.52865 248.52865 51000 -10469.906 -10469.906 -10534.463 -10534.463 249.84417 249.84417 27165.19 27165.19 -701.08903 -701.08903 Loop time of 58.13 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.147 hours/ns, 17.203 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.991 | 57.991 | 57.991 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026335 | 0.026335 | 0.026335 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.17 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.116586141455, Press = -2.32796648373608 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10469.906 -10469.906 -10534.463 -10534.463 249.84417 249.84417 27165.19 27165.19 -701.08903 -701.08903 52000 -10469.423 -10469.423 -10534.968 -10534.968 253.66473 253.66473 27164.98 27164.98 -707.38287 -707.38287 Loop time of 58.5818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.273 hours/ns, 17.070 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.452 | 58.452 | 58.452 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.091349 | 0.091349 | 0.091349 | 0.0 | 0.16 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.088209522106, Press = -1.52090673841665 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10469.423 -10469.423 -10534.968 -10534.968 253.66473 253.66473 27164.98 27164.98 -707.38287 -707.38287 53000 -10471.872 -10471.872 -10536.624 -10536.624 250.59879 250.59879 27114.343 27114.343 1997.951 1997.951 Loop time of 58.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.278 hours/ns, 17.064 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.473 | 58.473 | 58.473 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090735 | 0.090735 | 0.090735 | 0.0 | 0.15 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.084923155832, Press = -1.00367771134006 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10471.872 -10471.872 -10536.624 -10536.624 250.59879 250.59879 27114.343 27114.343 1997.951 1997.951 54000 -10468.993 -10468.993 -10534.607 -10534.607 253.93265 253.93265 27111.489 27111.489 2358.8413 2358.8413 Loop time of 57.6596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.017 hours/ns, 17.343 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.53 | 57.53 | 57.53 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091223 | 0.091223 | 0.091223 | 0.0 | 0.16 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.068363901011, Press = -2.77214353733032 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10468.993 -10468.993 -10534.607 -10534.607 253.93265 253.93265 27111.489 27111.489 2358.8413 2358.8413 55000 -10471.469 -10471.469 -10535.627 -10535.627 248.30073 248.30073 27169.272 27169.272 -1103.9832 -1103.9832 Loop time of 57.8588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.072 hours/ns, 17.283 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.73 | 57.73 | 57.73 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.090878 | 0.090878 | 0.090878 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.023427250669, Press = -2.63758233239292 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10471.469 -10471.469 -10535.627 -10535.627 248.30073 248.30073 27169.272 27169.272 -1103.9832 -1103.9832 56000 -10469.729 -10469.729 -10535.899 -10535.899 256.08473 256.08473 27165.309 27165.309 -856.66365 -856.66365 Loop time of 58.012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.114 hours/ns, 17.238 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.863 | 57.863 | 57.863 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.19 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022470268856, Press = -1.77162347338317 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10469.729 -10469.729 -10535.899 -10535.899 256.08473 256.08473 27165.309 27165.309 -856.66365 -856.66365 57000 -10467.658 -10467.658 -10532.761 -10532.761 251.95813 251.95813 27151.941 27151.941 219.70664 219.70664 Loop time of 56.8471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.520 ns/day, 15.791 hours/ns, 17.591 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.718 | 56.718 | 56.718 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026339 | 0.026339 | 0.026339 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090768 | 0.090768 | 0.090768 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010111325242, Press = -1.51151428707711 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10467.658 -10467.658 -10532.761 -10532.761 251.95813 251.95813 27151.941 27151.941 219.70664 219.70664 58000 -10470.089 -10470.089 -10535.45 -10535.45 252.95438 252.95438 27137.397 27137.397 824.7776 824.7776 Loop time of 57.5388 on 1 procs for 1000 steps with 2000 atoms Performance: 1.502 ns/day, 15.983 hours/ns, 17.380 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.369 | 57.369 | 57.369 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02659 | 0.02659 | 0.02659 | 0.0 | 0.05 Output | 0.020063 | 0.020063 | 0.020063 | 0.0 | 0.03 Modify | 0.1111 | 0.1111 | 0.1111 | 0.0 | 0.19 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.04503816616, Press = -1.81130570999316 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10470.089 -10470.089 -10535.45 -10535.45 252.95438 252.95438 27137.397 27137.397 824.7776 824.7776 59000 -10468.074 -10468.074 -10533.841 -10533.841 254.52386 254.52386 27147.489 27147.489 391.48674 391.48674 Loop time of 57.754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.496 ns/day, 16.043 hours/ns, 17.315 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.626 | 57.626 | 57.626 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026153 | 0.026153 | 0.026153 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090272 | 0.090272 | 0.090272 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071595380652, Press = -2.32521842839125 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10468.074 -10468.074 -10533.841 -10533.841 254.52386 254.52386 27147.489 27147.489 391.48674 391.48674 60000 -10468.628 -10468.628 -10534.082 -10534.082 253.3145 253.3145 27187.713 27187.713 -1979.6008 -1979.6008 Loop time of 58.3602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.211 hours/ns, 17.135 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.222 | 58.222 | 58.222 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026357 | 0.026357 | 0.026357 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.17 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065726983351, Press = -2.43501228939874 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10468.628 -10468.628 -10534.082 -10534.082 253.3145 253.3145 27187.713 27187.713 -1979.6008 -1979.6008 61000 -10470.379 -10470.379 -10534.441 -10534.441 247.92407 247.92407 27183.235 27183.235 -1813.9522 -1813.9522 Loop time of 58.1777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.485 ns/day, 16.160 hours/ns, 17.189 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.05 | 58.05 | 58.05 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090401 | 0.090401 | 0.090401 | 0.0 | 0.16 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.100384047965, Press = -0.898536914576734 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10470.379 -10470.379 -10534.441 -10534.441 247.92407 247.92407 27183.235 27183.235 -1813.9522 -1813.9522 62000 -10466.349 -10466.349 -10533.947 -10533.947 261.61314 261.61314 27132.95 27132.95 1422.3589 1422.3589 Loop time of 56.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.520 ns/day, 15.794 hours/ns, 17.587 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.732 | 56.732 | 56.732 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.090327 | 0.090327 | 0.090327 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.134781635418, Press = -1.04809576975464 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10466.349 -10466.349 -10533.947 -10533.947 261.61314 261.61314 27132.95 27132.95 1422.3589 1422.3589 63000 -10469.104 -10469.104 -10535.614 -10535.614 257.3994 257.3994 27145.376 27145.376 333.20332 333.20332 Loop time of 57.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.098 hours/ns, 17.256 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.824 | 57.824 | 57.824 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.091178 | 0.091178 | 0.091178 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223952.0 ave 223952 max 223952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223952 Ave neighs/atom = 111.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153418385286, Press = -1.75016278664765 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10469.104 -10469.104 -10535.614 -10535.614 257.3994 257.3994 27145.376 27145.376 333.20332 333.20332 64000 -10469.832 -10469.832 -10533.607 -10533.607 246.81362 246.81362 27152.086 27152.086 42.235466 42.235466 Loop time of 58.4585 on 1 procs for 1000 steps with 2000 atoms Performance: 1.478 ns/day, 16.238 hours/ns, 17.106 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.33 | 58.33 | 58.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091179 | 0.091179 | 0.091179 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0ighs/atom = 111.92000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482181634786, Press = 1.16390320043076 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10439.048 -10439.048 -10519.008 -10519.008 309.45633 309.45633 27163.982 27163.982 1295.1677 1295.1677 65000 -10440.462 -10440.462 -10523.339 -10523.339 320.74019 320.74019 27171.424 27171.424 691.35472 691.35472 Loop time of 57.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 1.508 ns/day, 15.917 hours/ns, 17.451 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.156 | 57.156 | 57.156 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.19 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223836.0 ave 223836 max 223836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223836 Ave neighs/atom = 111.91800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.481340156358, Press = 1.384149125303 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10440.462 -10440.462 -10523.339 -10523.339 320.74019 320.74019 27171.424 27171.424 691.35472 691.35472 66000 -10437.487 -10437.487 -10519.585 -10519.585 317.73084 317.73084 27181.167 27181.167 355.69849 355.69849 Loop time of 57.9306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.092 hours/ns, 17.262 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.803 | 57.803 | 57.803 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090754 | 0.090754 | 0.090754 | 0.0 | 0.16 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223874.0 ave 223874 max 223874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223874 Ave neighs/atom = 111.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439956833728, Press = 1.57480947813739 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10437.487 -10437.487 -10519.585 -10519.585 317.73084 317.73084 27181.167 27181.167 355.69849 355.69849 60066 27148.336 27148.336 199.79681 199.79681 67000 -10466.553 -10466.553 -10533.401 -10533.401 258.7072 258.7072 27138.843 27138.843 995.86026 995.86026 Loop time of 58.8499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.468 ns/day, 16.347 hours/ns, 16.992 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.721 | 58.721 | 58.721 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02612 | 0.02612 | 0.02612 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.09088 | 0.09088 | 0.09088 | 0.0 | 0.15 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.252776015021, Press = -1.69385399425515 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10466.553 -10466.553 -10533.401 -10533.401 258.7072 258.7072 27138.843 27138.843 995.86026 995.86026 68000 -10469.591 -10469.591 -10535.384 -10535.384 254.6278 254.6278 27152.94 27152.94 -49.644284 -49.644284 Loop time of 57.6112 on 1 procs for 1000 steps with 2000 atoms Performance: 1.500 ns/day, 16.003 hours/ns, 17.358 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.462 | 57.462 | 57.462 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.19 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.265475275446, Press = -2.18852603132362 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10469.591 -10469.591 -10535.384 -10535.384 254.6278 254.6278 27152.94 27152.94 -49.644284 -49.644284 69000 -10469.855 -10469.855 -10535.23 -10535.23 253.0049 253.0049 27189.585 27189.585 -2247.9965 -2247.9965 Loop time of 58.1728 on 1 procs for 1000 steps with 2000 atoms Performance: 1.485 ns/day, 16.159 hours/ns, 17.190 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.021 | 58.021 | 58.021 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.20 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.274454515052, Press = -1.74543023328378 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10469.855 -10469.855 -10535.23 -10535.23 253.0049 253.0049 27189.585 27189.585 -2247.9965 -2247.9965 70000 -10466.293 -10466.293 -10533.017 -10533.017 258.22727 258.22727 27167.181 27167.181 -560.78287 -560.78287 Loop time of 58.1624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.485 ns/day, 16.156 hours/ns, 17.193 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.033 | 58.033 | 58.033 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091285 | 0.091285 | 0.091285 | 0.0 | 0.16 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279981532347, Press = -0.590076406475582 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10466.293 -10466.293 -10533.017 -10533.017 258.22727 258.22727 27167.181 27167.181 -560.78287 -560.78287 71000 -10470.229 -10470.229 -10535.392 -10535.392 252.187 252.187 27111.259 27111.259 2302.0436 2302.0436 Loop time of 58.9582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.377 hours/ns, 16.961 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.802 | 58.802 | 58.802 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053189 | 0.053189 | 0.053189 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091078 | 0.091078 | 0.091078 | 0.0 | 0.15 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273144203021, Press = -1.08310302099236 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10470.229 -10470.229 -10535.392 -10535.392 252.187 252.187 27111.259 27111.259 2302.0436 2302.0436 72000 -10467.609 -10467.609 -10533.173 -10533.173 253.73965 253.73965 27142.501 27142.501 695.18687 695.18687 Loop time of 57.3648 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.935 hours/ns, 17.432 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.236 | 57.236 | 57.236 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 0.05 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.090708 | 0.090708 | 0.090708 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279296280627, Press = -1.82446542367082 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10467.609 -10467.609 -10533.173 -10533.173 253.73965 253.73965 27142.501 27142.501 695.18687 695.18687 73000 -10471.387 -10471.387 -10537.094 -10537.094 254.29163 254.29163 27159.922 27159.922 -707.24249 -707.24249 Loop time of 57.4707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.503 ns/day, 15.964 hours/ns, 17.400 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.343 | 57.343 | 57.343 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090597 | 0.090597 | 0.090597 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223910.0 ave 223910 max 223910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223910 Ave neighs/atom = 111.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.265186698276, Press = -1.67792583050901 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10471.387 -10471.387 -10537.094 -10537.094 254.29163 254.29163 27159.922 27159.922 -707.24249 -707.24249 74000 -10468.424 -10468.424 -10533.438 -10533.438 251.61064 251.61064 27164.5 27164.5 -655.76211 -655.76211 Loop time of 58.663 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.295 hours/ns, 17.047 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.534 | 58.534 | 58.534 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091705 | 0.091705 | 0.091705 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.25015254767, Press = -1.30351112052801 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10468.424 -10468.424 -10533.438 -10533.438 251.61064 251.61064 27164.5 27164.5 -655.76211 -655.76211 75000 -10470.003 -10470.003 -10535.734 -10535.734 254.38384 254.38384 27125.775 27125.775 1408.5923 1408.5923 Loop time of 57.3143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.507 ns/day, 15.921 hours/ns, 17.448 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.185 | 57.185 | 57.185 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092053 | 0.092053 | 0.092053 | 0.0 | 0.16 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.21102823765, Press = -0.989425054496232 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10470.003 -10470.003 -10535.734 -10535.734 254.38384 254.38384 27125.775 27125.775 1408.5923 1408.5923 76000 -10469.213 -10469.213 -10535.197 -10535.197 255.36557 255.36557 27109.96 27109.96 2388.9173 2388.9173 Loop time of 57.9739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.104 hours/ns, 17.249 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.845 | 57.845 | 57.845 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090922 | 0.090922 | 0.090922 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.211559654004, Press = -2.06514451069578 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10469.213 -10469.213 -10535.197 -10535.197 255.36557 255.36557 27109.96 27109.96 2388.9173 2388.9173 77000 -10470.866 -10470.866 -10534.966 -10534.966 248.07128 248.07128 27172.411 27172.411 -1215.8088 -1215.8088 Loop time of 58.5114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.477 ns/day, 16.253 hours/ns, 17.091 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.382 | 58.382 | 58.382 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091943 | 0.091943 | 0.091943 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.206346267708, Press = -2.06275501928758 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10470.866 -10470.866 -10534.966 -10534.966 248.07128 248.07128 27172.411 27172.411 -1215.8088 -1215.8088 78000 -10470.374 -10470.374 -10535.849 -10535.849 253.39415 253.39415 27178.13 27178.13 -1583.4338 -1583.4338 Loop time of 56.7782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.772 hours/ns, 17.612 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.649 | 56.649 | 56.649 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026797 | 0.026797 | 0.026797 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.091142 | 0.091142 | 0.091142 | 0.0 | 0.16 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.219177658621, Press = -1.24126136508506 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10470.374 -10470.374 -10535.849 -10535.849 253.39415 253.39415 27178.13 27178.13 -1583.4338 -1583.4338 79000 -10467.458 -10467.458 -10532.692 -10532.692 252.46114 252.46114 27145.683 27145.683 597.49311 597.49311 Loop time of 55.6702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.552 ns/day, 15.464 hours/ns, 17.963 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.542 | 55.542 | 55.542 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090663 | 0.090663 | 0.090663 | 0.0 | 0.16 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964.0 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.98200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.234352610111, Press = -0.979525768057307 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10467.458 -10467.458 -10532.692 -10532.692 252.46114 252.46114 27145.683 27145.683 597.49311 597.49311 80000 -10469.653 -10469.653 -10535.1 -10535.1 253.28377 253.28377 27133.553 27133.553 1092.0199 1092.0199 Loop time of 56.2248 on 1 procs for 1000 steps with 2000 atoms Performance: 1.537 ns/day, 15.618 hours/ns, 17.786 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.097 | 56.097 | 56.097 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090224 | 0.090224 | 0.090224 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223916.0 ave 223916 max 223916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223916 Ave neighs/atom = 111.95800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.257438437094, Press = -1.49112495402403 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10469.653 -10469.653 -10535.1 -10535.1 253.28377 253.28377 27133.553 27133.553 1092.0199 1092.0199 81000 -10469.336 -10469.336 -10536.311 -10536.311 259.20178 259.20178 27153.742 27153.742 -172.41422 -172.41422 Loop time of 57.3781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.938 hours/ns, 17.428 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.246 | 57.246 | 57.246 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.094438 | 0.094438 | 0.094438 | 0.0 | 0.16 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264642745665, Press = -1.62177886092736 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10469.336 -10469.336 -10536.311 -10536.311 259.20178 259.20178 27153.742 27153.742 -172.41422 -172.41422 82000 -10471.431 -10471.431 -10537.015 -10537.015 253.81414 253.81414 27162.703 27162.703 -696.29856 -696.29856 Loop time of 58.0864 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.135 hours/ns, 17.216 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.957 | 57.957 | 57.957 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026259 | 0.026259 | 0.026259 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091031 | 0.091031 | 0.091031 | 0.0 | 0.16 Other | | 0.01169 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.270533177296, Press = -1.4110944896127 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10471.431 -10471.431 -10537.015 -10537.015 253.81414 253.81414 27162.703 27162.703 -696.29856 -696.29856 83000 -10468.712 -10468.712 -10533.57 -10533.57 251.01001 251.01001 27150.534 27150.534 222.61184 222.61184 Loop time of 57.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.083 hours/ns, 17.272 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.749 | 57.749 | 57.749 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 0.05 Output | 5.76e-05 | 5.76e-05 | 5.76e-05 | 0.0 | 0.00 Modify | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.19 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223908.0 ave 223908 max 223908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223908 Ave neighs/atom = 111.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.257545816769, Press = -1.06026024018937 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10468.712 -10468.712 -10533.57 -10533.57 251.01001 251.01001 27150.534 27150.534 222.61184 222.61184 84000 -10471.34 -10471.34 -10534.96 -10534.96 246.21503 246.21503 27118.028 27118.028 1803.7074 1803.7074 Loop time of 58.0023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.112 hours/ns, 17.241 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.854 | 57.854 | 57.854 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026301 | 0.026301 | 0.026301 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.111 | 0.111 | 0.111 | 0.0 | 0.19 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.221845869511, Press = -1.14478966523681 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10471.34 -10471.34 -10534.96 -10534.96 246.21503 246.21503 27118.028 27118.028 1803.7074 1803.7074 85000 -10469.337 -10469.337 -10535.501 -10535.501 256.06115 256.06115 27131.801 27131.801 1151.7196 1151.7196 Loop time of 58.4776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.477 ns/day, 16.244 hours/ns, 17.101 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.35 | 58.35 | 58.35 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090361 | 0.090361 | 0.090361 | 0.0 | 0.15 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962.0 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.211017641696, Press = -2.00285302130153 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10469.337 -10469.337 -10535.501 -10535.501 256.06115 256.06115 27131.801 27131.801 1151.7196 1151.7196 86000 -10468.558 -10468.558 -10534.569 -10534.569 255.46665 255.46665 27187.816 27187.816 -1911.4843 -1911.4843 Loop time of 57.8807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.078 hours/ns, 17.277 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.748 | 57.748 | 57.748 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.094821 | 0.094821 | 0.094821 | 0.0 | 0.16 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180609884664, Press = -1.78137423910773 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10468.558 -10468.558 -10534.569 -10534.569 255.46665 255.46665 27187.816 27187.816 -1911.4843 -1911.4843 87000 -10470.62 -10470.62 -10536.04 -10536.04 253.18023 253.18023 27173.359 27173.359 -1360.1596 -1360.1596 Loop time of 57.2617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.906 hours/ns, 17.464 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.131 | 57.131 | 57.131 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026203 | 0.026203 | 0.026203 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.093055 | 0.093055 | 0.093055 | 0.0 | 0.16 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.18965721007, Press = -1.04403934987467 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10470.62 -10470.62 -10536.04 -10536.04 253.18023 253.18023 27173.359 27173.359 -1360.1596 -1360.1596 88000 -10468.289 -10468.289 -10533.548 -10533.548 252.55664 252.55664 27146.441 27146.441 383.94909 383.94909 Loop time of 56.7674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.769 hours/ns, 17.616 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.639 | 56.639 | 56.639 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.090469 | 0.090469 | 0.090469 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216073753067, Press = -1.10678882783722 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10468.289 -10468.289 -10533.548 -10533.548 252.55664 252.55664 27146.441 27146.441 383.94909 383.94909 89000 -10469.575 -10469.575 -10533.528 -10533.528 247.50479 247.50479 27142.925 27142.925 551.81681 551.81681 Loop time of 57.02 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.839 hours/ns, 17.538 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.891 | 56.891 | 56.891 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091389 | 0.091389 | 0.091389 | 0.0 | 0.16 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.231482483093, Press = -1.31061950671595 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10469.575 -10469.575 -10533.528 -10533.528 247.50479 247.50479 27142.925 27142.925 551.81681 551.81681 90000 -10465.968 -10465.968 -10533.694 -10533.694 262.10665 262.10665 27157.783 27157.783 -101.78348 -101.78348 Loop time of 55.7604 on 1 procs for 1000 steps with 2000 atoms Performance: 1.549 ns/day, 15.489 hours/ns, 17.934 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.632 | 55.632 | 55.632 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090443 | 0.090443 | 0.090443 | 0.0 | 0.16 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264652689017, Press = -1.51460608825173 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10465.968 -10465.968 -10533.694 -10533.694 262.10665 262.10665 27157.783 27157.783 -101.78348 -101.78348 91000 -10468.776 -10468.776 -10535 -10535 256.2941 256.2941 27172.713 27172.713 -1197.4532 -1197.4532 Loop time of 54.4006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.588 ns/day, 15.111 hours/ns, 18.382 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 | 54.272 | 54.272 | 54.272 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.091155 | 0.091155 | 0.091155 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.261986850174, Press = -1.25930397259963 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10468.776 -10468.776 -10535 -10535 256.2941 256.2941 27172.713 27172.713 -1197.4532 -1197.4532 92000 -10472.741 -10472.741 -10535.719 -10535.719 243.73043 243.73043 27146.134 27146.134 206.00588 206.00588 Loop time of 54.4418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.587 ns/day, 15.123 hours/ns, 18.368 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 | 54.314 | 54.314 | 54.314 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090089 | 0.090089 | 0.090089 | 0.0 | 0.17 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.246800709211, Press = -0.728227390158645 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10472.741 -10472.741 -10535.719 -10535.719 243.73043 243.73043 27146.134 27146.134 206.00588 206.00588 93000 -10468.09 -10468.09 -10533.655 -10533.655 253.74419 253.74419 27108.707 27108.707 2564.7724 2564.7724 Loop time of 54.4639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.361 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.335 | 54.335 | 54.335 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.090502 | 0.090502 | 0.090502 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223920.0 ave 223920 max 223920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223920 Ave neighs/atom = 111.96000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.230305025494, Press = -1.15653737395869 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10468.09 -10468.09 -10533.655 -10533.655 253.74419 253.74419 27108.707 27108.707 2564.7724 2564.7724 94000 -10470.264 -10470.264 -10535.521 -10535.521 252.55161 252.55161 27146.37 27146.37 270.78882 270.78882 Loop time of 54.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.594 ns/day, 15.059 hours/ns, 18.446 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 | 54.084 | 54.084 | 54.084 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090393 | 0.090393 | 0.090393 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.20716036792, Press = -1.76304470683228 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10470.264 -10470.264 -10535.521 -10535.521 252.55161 252.55161 27146.37 27146.37 270.78882 270.78882 95000 -10471.019 -10471.019 -10534.786 -10534.786 246.78466 246.78466 27179.294 27179.294 -1563.3283 -1563.3283 Loop time of 54.4129 on 1 procs for 1000 steps with 2000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 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 | 54.284 | 54.284 | 54.284 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026014 | 0.026014 | 0.026014 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.090977 | 0.090977 | 0.090977 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958.0 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.97900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.201800137993, Press = -1.37201510296772 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10471.019 -10471.019 -10534.786 -10534.786 246.78466 246.78466 27179.294 27179.294 -1563.3283 -1563.3283 96000 -10468.07 -10468.07 -10533.277 -10533.277 252.35928 252.35928 27169.812 27169.812 -799.53749 -799.53749 Loop time of 54.3185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.088 hours/ns, 18.410 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 | 54.191 | 54.191 | 54.191 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 0.05 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.090182 | 0.090182 | 0.090182 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.223960930227, Press = -0.827173719359277 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10468.07 -10468.07 -10533.277 -10533.277 252.35928 252.35928 27169.812 27169.812 -799.53749 -799.53749 97000 -10470.243 -10470.243 -10535.897 -10535.897 254.08589 254.08589 27128.589 27128.589 1277.5959 1277.5959 Loop time of 54.0375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.506 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 | 53.91 | 53.91 | 53.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.05 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.17 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223906.0 ave 223906 max 223906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223906 Ave neighs/atom = 111.95300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225373142804, Press = -0.765455650875864 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10470.243 -10470.243 -10535.897 -10535.897 254.08589 254.08589 27128.589 27128.589 1277.5959 1277.5959 98000 -10467.52 -10467.52 -10533.864 -10533.864 256.75639 256.75639 27123.963 27123.963 1813.6281 1813.6281 Loop time of 54.0642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.598 ns/day, 15.018 hours/ns, 18.497 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 | 53.937 | 53.937 | 53.937 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025993 | 0.025993 | 0.025993 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.090201 | 0.090201 | 0.090201 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.226623713639, Press = -1.42471033008238 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10467.52 -10467.52 -10533.864 -10533.864 256.75639 256.75639 27123.963 27123.963 1813.6281 1813.6281 99000 -10472.697 -10472.697 -10534.734 -10534.734 240.08871 240.08871 27164.281 27164.281 -820.18674 -820.18674 Loop time of 54.6469 on 1 procs for 1000 steps with 2000 atoms Performance: 1.581 ns/day, 15.180 hours/ns, 18.299 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 | 54.518 | 54.518 | 54.518 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090866 | 0.090866 | 0.090866 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223952.0 ave 223952 max 223952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223952 Ave neighs/atom = 111.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.213284702194, Press = -1.61847733875663 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10472.697 -10472.697 -10534.734 -10534.734 240.08871 240.08871 27164.281 27164.281 -820.18674 -820.18674 100000 -10468.251 -10468.251 -10534.521 -10534.521 256.47249 256.47249 27183.296 27183.296 -1726.3801 -1726.3801 Loop time of 54.1747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.049 hours/ns, 18.459 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 | 54.047 | 54.047 | 54.047 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090251 | 0.090251 | 0.090251 | 0.0 | 0.17 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.202582193558, Press = -1.07135289651974 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10468.251 -10468.251 -10534.521 -10534.521 256.47249 256.47249 27183.296 27183.296 -1726.3801 -1726.3801 101000 -10468.818 -10468.818 -10534.835 -10534.835 255.49214 255.49214 27146.479 27146.479 388.8111 388.8111 Loop time of 54.3449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.096 hours/ns, 18.401 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 | 54.217 | 54.217 | 54.217 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025945 | 0.025945 | 0.025945 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090362 | 0.090362 | 0.090362 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191965870385, Press = -0.666382114599115 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10468.818 -10468.818 -10534.835 -10534.835 255.49214 255.49214 27146.479 27146.479 388.8111 388.8111 102000 -10470.173 -10470.173 -10534.788 -10534.788 250.06741 250.06741 27106.567 27106.567 2520.4691 2520.4691 Loop time of 54.5368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.336 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 | 54.408 | 54.408 | 54.408 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089977 | 0.089977 | 0.089977 | 0.0 | 0.16 Other | | 0.01262 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.201283258242, Press = -1.16349728279889 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10470.173 -10470.173 -10534.788 -10534.788 250.06741 250.06741 27106.567 27106.567 2520.4691 2520.4691 103000 -10467.928 -10467.928 -10532.125 -10532.125 248.44966 248.44966 27151.138 27151.138 278.43332 278.43332 Loop time of 54.307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 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 | 54.179 | 54.179 | 54.179 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025851 | 0.025851 | 0.025851 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090702 | 0.090702 | 0.090702 | 0.0 | 0.17 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neilist builds = 0 Dangerous builds = 0 flag: Temp = 332.856963679463, Press = -0.460778963646357 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10427.861 -10427.861 -10514.225 -10514.225 334.23871 334.23871 27200.434 27200.434 77.422165 77.422165 104000 -10428.991 -10428.991 -10513.543 -10513.543 327.22685 327.22685 27220.363 27220.363 -1176.6411 -1176.6411 Loop time of 53.7577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.933 hours/ns, 18.602 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 | 53.628 | 53.628 | 53.628 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090664 | 0.090664 | 0.090664 | 0.0 | 0.17 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885270867595, Press = -0.0127697946899426 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10428.991 -10428.991 -10513.543 -10513.543 327.22685 327.22685 27220.363 27220.363 -1176.6411 -1176.6411 105000 -10424.409 -10424.409 -10515.284 -10515.284 351.69668 351.69668 27231.179 27231.179 -1569.9431 -1569.9431 Loop time of 53.7214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.923 hours/ns, 18.615 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 | 53.593 | 53.593 | 53.593 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02596 | 0.02596 | 0.02596 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.091029 | 0.091029 | 0.091029 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885366029174, Press = 0.372101141697886 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10424.409 -10424.409 -10515.284 -10515.284 351.69668 351.69668 27231.179 27231.179 -1569.9431 -1569.9431 106000 -10428.0366 106000 -10471.251 -10471.251 -10535.123 -10535.123 247.19043 247.19043 27135.744 27135.744 804.51617 804.51617 Loop time of 54.5174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.343 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 | 54.385 | 54.385 | 54.385 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026226 | 0.026226 | 0.026226 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.092698 | 0.092698 | 0.092698 | 0.0 | 0.17 Other | | 0.01362 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964.0 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.98200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161302148002, Press = -0.922047864983106 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10471.251 -10471.251 -10535.123 -10535.123 247.19043 247.19043 27135.744 27135.744 804.51617 804.51617 107000 -10467.447 -10467.447 -10535.187 -10535.187 262.16407 262.16407 27146.477 27146.477 349.99787 349.99787 Loop time of 54.5741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.159 hours/ns, 18.324 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 | 54.446 | 54.446 | 54.446 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025952 | 0.025952 | 0.025952 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.091044 | 0.091044 | 0.091044 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162450267007, Press = -1.23851828259721 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10467.447 -10467.447 -10535.187 -10535.187 262.16407 262.16407 27146.477 27146.477 349.99787 349.99787 108000 -10470.086 -10470.086 -10533.16 -10533.16 244.10395 244.10395 27186.234 27186.234 -1926.0592 -1926.0592 Loop time of 54.6254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.582 ns/day, 15.174 hours/ns, 18.307 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 | 54.492 | 54.492 | 54.492 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 0.05 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.095675 | 0.095675 | 0.095675 | 0.0 | 0.18 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178301661229, Press = -1.49464309572697 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10470.086 -10470.086 -10533.16 -10533.16 244.10395 244.10395 27186.234 27186.234 -1926.0592 -1926.0592 109000 -10469.368 -10469.368 -10535.641 -10535.641 256.48274 256.48274 27193.296 27193.296 -2549.5301 -2549.5301 Loop time of 54.6455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.517 | 54.517 | 54.517 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090611 | 0.090611 | 0.090611 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191716132046, Press = -0.619091512638382 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10469.368 -10469.368 -10535.641 -10535.641 256.48274 256.48274 27193.296 27193.296 -2549.5301 -2549.5301 110000 -10468.662 -10468.662 -10534.634 -10534.634 255.31813 255.31813 27133.657 27133.657 1047.3891 1047.3891 Loop time of 54.7926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.577 ns/day, 15.220 hours/ns, 18.251 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 | 54.664 | 54.664 | 54.664 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091132 | 0.091132 | 0.091132 | 0.0 | 0.17 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.172696128909, Press = -0.612979569941088 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10468.662 -10468.662 -10534.634 -10534.634 255.31813 255.31813 27133.657 27133.657 1047.3891 1047.3891 111000 -10473.116 -10473.116 -10536.882 -10536.882 246.78298 246.78298 27124.709 27124.709 1237.3105 1237.3105 Loop time of 54.3504 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.097 hours/ns, 18.399 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 | 54.222 | 54.222 | 54.222 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090254 | 0.090254 | 0.090254 | 0.0 | 0.17 Other | | 0.01189 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15690451479, Press = -1.13165599861919 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10473.116 -10473.116 -10536.882 -10536.882 246.78298 246.78298 27124.709 27124.709 1237.3105 1237.3105 112000 -10468.271 -10468.271 -10534.195 -10534.195 255.1303 255.1303 27160.627 27160.627 -517.5889 -517.5889 Loop time of 54.5419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.584 ns/day, 15.151 hours/ns, 18.335 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 | 54.413 | 54.413 | 54.413 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.091102 | 0.091102 | 0.091102 | 0.0 | 0.17 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223952.0 ave 223952 max 223952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223952 Ave neighs/atom = 111.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149544883763, Press = -1.27892463140836 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10468.271 -10468.271 -10534.195 -10534.195 255.1303 255.1303 27160.627 27160.627 -517.5889 -517.5889 113000 -10469.643 -10469.643 -10535.303 -10535.303 254.11162 254.11162 27177.78 27177.78 -1583.2684 -1583.2684 Loop time of 54.4581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.587 ns/day, 15.127 hours/ns, 18.363 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 | 54.331 | 54.331 | 54.331 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.09001 | 0.09001 | 0.09001 | 0.0 | 0.17 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.136559926333, Press = -1.02722260422743 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10469.643 -10469.643 -10535.303 -10535.303 254.11162 254.11162 27177.78 27177.78 -1583.2684 -1583.2684 114000 -10468.158 -10468.158 -10534.486 -10534.486 256.69797 256.69797 27159.553 27159.553 -468.14087 -468.14087 Loop time of 54.1624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.045 hours/ns, 18.463 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 | 54.035 | 54.035 | 54.035 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.05 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.0904 | 0.0904 | 0.0904 | 0.0 | 0.17 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223910.0 ave 223910 max 223910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223910 Ave neighs/atom = 111.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.122476717155, Press = -0.258186263388997 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10468.158 -10468.158 -10534.486 -10534.486 256.69797 256.69797 27159.553 27159.553 -468.14087 -468.14087 115000 -10466.914 -10466.914 -10533.162 -10533.162 256.38733 256.38733 27102.575 27102.575 3040.9892 3040.9892 Loop time of 54.0312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.009 hours/ns, 18.508 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 | 53.904 | 53.904 | 53.904 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089322 | 0.089322 | 0.089322 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.115939966798, Press = -0.699386827637232 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10466.914 -10466.914 -10533.162 -10533.162 256.38733 256.38733 27102.575 27102.575 3040.9892 3040.9892 116000 -10470.197 -10470.197 -10535.643 -10535.643 253.28645 253.28645 27139.606 27139.606 661.05735 661.05735 Loop time of 53.955 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.987 hours/ns, 18.534 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 | 53.828 | 53.828 | 53.828 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 0.05 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.089623 | 0.089623 | 0.089623 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129608513607, Press = -1.22736283042218 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10470.197 -10470.197 -10535.643 -10535.643 253.28645 253.28645 27139.606 27139.606 661.05735 661.05735 117000 -10465.778 -10465.778 -10530.987 -10530.987 252.36665 252.36665 27175.854 27175.854 -1070.2647 -1070.2647 Loop time of 54.4226 on 1 procs for 1000 steps with 2000 atoms Performance: 1.588 ns/day, 15.117 hours/ns, 18.375 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 | 54.293 | 54.293 | 54.293 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.092143 | 0.092143 | 0.092143 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223956.0 ave 223956 max 223956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223956 Ave neighs/atom = 111.97800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.134156625588, Press = -1.15105732621979 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10465.778 -10465.778 -10530.987 -10530.987 252.36665 252.36665 27175.854 27175.854 -1070.2647 -1070.2647 118000 -10469.572 -10469.572 -10534.282 -10534.282 250.43236 250.43236 27172.243 27172.243 -1008.5498 -1008.5498 Loop time of 54.72 on 1 procs for 1000 steps with 2000 atoms Performance: 1.579 ns/day, 15.200 hours/ns, 18.275 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.591 | 54.591 | 54.591 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.091286 | 0.091286 | 0.091286 | 0.0 | 0.17 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156486108686, Press = -0.763775726296094 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10469.572 -10469.572 -10534.282 -10534.282 250.43236 250.43236 27172.243 27172.243 -1008.5498 -1008.5498 119000 -10467.326 -10467.326 -10534.361 -10534.361 259.4302 259.4302 27132.01 27132.01 1352.8329 1352.8329 Loop time of 54.3342 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.405 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 | 54.205 | 54.205 | 54.205 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026318 | 0.026318 | 0.026318 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091556 | 0.091556 | 0.091556 | 0.0 | 0.17 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152316980191, Press = -0.514395404392434 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10467.326 -10467.326 -10534.361 -10534.361 259.4302 259.4302 27132.01 27132.01 1352.8329 1352.8329 120000 -10469.978 -10469.978 -10535.338 -10535.338 252.94765 252.94765 27075.452 27075.452 4409.1764 4409.1764 Loop time of 54.256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.071 hours/ns, 18.431 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 | 54.128 | 54.128 | 54.128 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090383 | 0.090383 | 0.090383 | 0.0 | 0.17 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158250310292, Press = -1.34895786961518 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10469.978 -10469.978 -10535.338 -10535.338 252.94765 252.94765 27075.452 27075.452 4409.1764 4409.1764 121000 -10469.413 -10469.413 -10532.367 -10532.367 243.63886 243.63886 27166.239 27166.239 -637.14346 -637.14346 Loop time of 53.799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.588 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 | 53.671 | 53.671 | 53.671 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026018 | 0.026018 | 0.026018 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.090141 | 0.090141 | 0.090141 | 0.0 | 0.17 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.179841279684, Press = -1.31087568913553 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10469.413 -10469.413 -10532.367 -10532.367 243.63886 243.63886 27166.239 27166.239 -637.14346 -637.14346 122000 -10466.99 -10466.99 -10532.896 -10532.896 255.06427 255.06427 27182.414 27182.414 -1405.4643 -1405.4643 Loop time of 54.5662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.157 hours/ns, 18.326 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 | 54.438 | 54.438 | 54.438 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 0.05 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.090672 | 0.090672 | 0.090672 | 0.0 | 0.17 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.186667482072, Press = -0.865931730237584 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10466.99 -10466.99 -10532.896 -10532.896 255.06427 255.06427 27182.414 27182.414 -1405.4643 -1405.4643 123000 -10470.071 -10470.071 -10535.002 -10535.002 251.29031 251.29031 27162.816 27162.816 -655.75955 -655.75955 Loop time of 54.2238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.062 hours/ns, 18.442 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 | 54.095 | 54.095 | 54.095 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090962 | 0.090962 | 0.090962 | 0.0 | 0.17 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223922.0 ave 223922 max 223922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223922 Ave neighs/atom = 111.96100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175072216732, Press = -0.522268049006897 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10470.071 -10470.071 -10535.002 -10535.002 251.29031 251.29031 27162.816 27162.816 -655.75955 -655.75955 124000 -10466.926 -10466.926 -10533.373 -10533.373 257.15978 257.15978 27124.365 27124.365 1857.5525 1857.5525 Loop time of 54.3643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.589 ns/day, 15.101 hours/ns, 18.394 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 | 54.236 | 54.236 | 54.236 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.090577 | 0.090577 | 0.090577 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180547167181, Press = -0.555358763255855 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10466.926 -10466.926 -10533.373 -10533.373 257.15978 257.15978 27124.365 27124.365 1857.5525 1857.5525 125000 -10469.668 -10469.668 -10534.717 -10534.717 251.74684 251.74684 27120.272 27120.272 1849.1627 1849.1627 Loop time of 54.2754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.076 hours/ns, 18.425 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 | 54.148 | 54.148 | 54.148 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090038 | 0.090038 | 0.090038 | 0.0 | 0.17 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.186799357306, Press = -1.18919554420484 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10469.668 -10469.668 -10534.717 -10534.717 251.74684 251.74684 27120.272 27120.272 1849.1627 1849.1627 126000 -10466.374 -10466.374 -10534.269 -10534.269 262.76181 262.76181 27185.28 27185.28 -1731.3967 -1731.3967 Loop time of 54.3433 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 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 | 54.215 | 54.215 | 54.215 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090455 | 0.090455 | 0.090455 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.206358671996, Press = -1.21429436329856 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10466.374 -10466.374 -10534.269 -10534.269 262.76181 262.76181 27185.28 27185.28 -1731.3967 -1731.3967 127000 -10470.05 -10470.05 -10534.442 -10534.442 249.20411 249.20411 27170.648 27170.648 -1066.747 -1066.747 Loop time of 54.2863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.080 hours/ns, 18.421 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.159 | 54.159 | 54.159 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090133 | 0.090133 | 0.090133 | 0.0 | 0.17 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212764677199, Press = -0.730008850284697 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10470.05 -10470.05 -10534.442 -10534.442 249.20411 249.20411 27170.648 27170.648 -1066.747 -1066.747 128000 -10471.927 -10471.927 -10535.379 -10535.379 245.56413 245.56413 27147.028 27147.028 160.68719 160.68719 Loop time of 74.4926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.160 ns/day, 20.692 hours/ns, 13.424 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.294 | 74.294 | 74.294 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.22 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216966563525, Press = -0.62563239612213 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10471.927 -10471.927 -10535.379 -10535.379 245.56413 245.56413 27147.028 27147.028 160.68719 160.68719 129000 -10468.504 -10468.504 -10532.614 -10532.614 248.11445 248.11445 27133.461 27133.461 1178.6629 1178.6629 Loop time of 75.2021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.149 ns/day, 20.889 hours/ns, 13.297 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.033 | 75.033 | 75.033 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.13134 | 0.13134 | 0.13134 | 0.0 | 0.17 Other | | 0.01168 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.20232712779, Press = -0.804338490565065 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10468.504 -10468.504 -10532.614 -10532.614 248.11445 248.11445 27133.461 27133.461 1178.6629 1178.6629 130000 -10470.428 -10470.428 -10534.963 -10534.963 249.76015 249.76015 27157.204 27157.204 -353.49737 -353.49737 Loop time of 77.225 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.451 hours/ns, 12.949 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.976 | 76.976 | 76.976 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046515 | 0.046515 | 0.046515 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.1912 | 0.1912 | 0.1912 | 0.0 | 0.25 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223956.0 ave 223956 max 223956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223956 Ave neighs/atom = 111.97800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191765640207, Press = -1.31279150313958 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10470.428 -10470.428 -10534.963 -10534.963 249.76015 249.76015 27157.204 27157.204 -353.49737 -353.49737 131000 -10469.749 -10469.749 -10533.782 -10533.782 247.81548 247.81548 27218.921 27218.921 -3837.9547 -3837.9547 Loop time of 75.205 on 1 procs for 1000 steps with 2000 atoms Performance: 1.149 ns/day, 20.890 hours/ns, 13.297 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.035 | 75.035 | 75.035 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13112 | 0.13112 | 0.13112 | 0.0 | 0.17 Other | | 0.01239 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962.0 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.193521831902, Press = -0.827756781681151 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10469.749 -10469.749 -10533.782 -10533.782 247.81548 247.81548 27218.921 27218.921 -3837.9547 -3837.9547 132000 -10469.026 -10469.026 -10533.73 -10533.73 250.41089 250.41089 27157.674 27157.674 -374.29749 -374.29749 Loop time of 74.3758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.660 hours/ns, 13.445 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 | 74.228 | 74.228 | 74.228 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.15 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223908.0 ave 223908 max 223908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223908 Ave neighs/atom = 111.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187180625297, Press = -0.435071017374746 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10469.026 -10469.026 -10533.73 -10533.73 250.41089 250.41089 27157.674 27157.674 -374.29749 -374.29749 133000 -10468.551 -10468.551 -10535.561 -10535.561 259.33616 259.33616 27132.507 27132.507 972.97843 972.97843 Loop time of 77.5794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.550 hours/ns, 12.890 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.451 | 77.451 | 77.451 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026204 | 0.026204 | 0.026204 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.090537 | 0.090537 | 0.090537 | 0.0 | 0.12 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223918.0 ave 223918 max 223918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223918 Ave neighs/atom = 111.95900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.202224082191, Press = -0.646491680776611 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10468.551 -10468.551 -10535.561 -10535.561 259.33616 259.33616 27132.507 27132.507 972.97843 972.97843 134000 -10468.874 -10468.874 -10533.79 -10533.79 251.23246 251.23246 27134.403 27134.403 1086.8482 1086.8482 Loop time of 74.7273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.156 ns/day, 20.758 hours/ns, 13.382 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.539 | 74.539 | 74.539 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066239 | 0.066239 | 0.066239 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.15 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.210241756875, Press = -0.963894860761594 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10468.874 -10468.874 -10533.79 -10533.79 251.23246 251.23246 27134.403 27134.403 1086.8482 1086.8482 135000 -10469.828 -10469.828 -10535.137 -10535.137 252.75491 252.75491 27181.276 27181.276 -1813.8595 -1813.8595 Loop time of 76.7454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.126 ns/day, 21.318 hours/ns, 13.030 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 | 76.616 | 76.616 | 76.616 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091298 | 0.091298 | 0.091298 | 0.0 | 0.12 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.22767164903, Press = -1.04130421972378 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.0on (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10424.257 -10424.257 -10511.232 -10511.232 336.60085 336.60085 27203.092 27203.092 243.74355 243.74355 136000 -10428.701 -10428.701 -10514.664 -10514.664 332.686 332.686 27189.735 27189.735 624.35534 624.35534 Loop time of 73.7368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.588 | 73.588 | 73.588 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.15 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223732.0 ave 223732 max 223732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223732 Ave neighs/atom = 111.86600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759488370154, Press = 0.47833267531947 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10428.701 -10428.701 -10514.664 -10514.664 332.686 332.686 27189.735 27189.735 624.35534 624.35534 137000 -10427.366 -10427.366 -10513.365 -10513.365 332.82629 332.82629 27197.623 27197.623 334.82911 334.82911 Loop time of 79.7691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.158 hours/ns, 12.536 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.598 | 79.598 | 79.598 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.14 Other | | 0.03252 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761011260418, Press = 0.34821897469709 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10427.366 -10427.366 -10513.365 -10513.365 332.82629 332.82629 27197.623 27197.623 334.82911 334.82911 138000 -10432.203 -10432.203 -10514.925 -10514.925 320.14145 320.14145 27184.983 27184.983 766.53769 766.53769 Loop time of 67.1795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.286 ns/day, 18.661 hours/ns, 14.885 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.024 | 67.024 | 67.024 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032796 | 0.032796 | 0.032796 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.090811 | 0.090811 | 0.090811 | 0.0 | 0.14 Other | | 0.03157 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762.0 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.88100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747973526756, Press = 0.373396668581232 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10432.203 -10432.203 -10514.925 -10514.925 320.14145 320.14145 27184.983 27184.983 766.53769 766.53769 139000 -10429.325 -10429.325 -10515.374 -10515.374 333.02031 333.02031 27187.313 27187.313 734.84389 734.84389 Loop time of 72.2785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.195 ns/day, 20.077 hours/ns, 13.835 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.129 | 72.129 | 72.129 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11159 | 0.11159 | 0.11159 | 0.0 | 0.15 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223784.0 ave 223784 max 223784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223784 Ave neighs/atom = 111.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756238545385, Press = 0.241689135662589 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10429.325 -10429.325 -10515.374 -10515.374 333.02031 333.02031 27187.313 27187.313 734.84389 734.84389 140000 -10424.517 -10424.517 -10512.151 -10512.151 339.15624 339.15624 27193.275 27193.275 647.89639 647.89639 Loop time of 68.6209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.061 hours/ns, 14.573 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.491 | 68.491 | 68.491 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026837 | 0.026837 | 0.026837 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.091234 | 0.091234 | 0.091234 | 0.0 | 0.13 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778016582158, Press = 0.0602089983226929 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10424.517 -10424.517 -10512.151 -10512.151 339.15624 339.15624 27193.275 27193.275 647.89639 647.89639 141000 -10428.838 -10428.838 -10513.475 -10513.475 327.5517 327.5517 27202.828 27202.828 -51.813211 -51.813211 Loop time of 65.2204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.325 ns/day, 18.117 hours/ns, 15.333 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.092 | 65.092 | 65.092 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.09084 | 0.09084 | 0.09084 | 0.0 | 0.14 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223740.0 ave 223740 max 223740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223740 Ave neighs/atom = 111.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785845313697, Press = -0.0873562143164195 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10428.838 -10428.838 -10513.475 -10513.475 327.5517 327.5517 27202.828 27202.828 -51.813211 -51.813211 142000 -10424.832 -10424.832 -10511.76 -10511.76 336.42169 336.42169 27231.679 27231.679 -1552.7426 -1552.7426 Loop time of 67.9618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.271 ns/day, 18.878 hours/ns, 14.714 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.792 | 67.792 | 67.792 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026256 | 0.026256 | 0.026256 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.19 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810545719153, Press = -0.121026668110436 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10424.832 -10424.832 -10511.76 -10511.76 336.42169 336.42169 27231.679 27231.679 -1552.7426 -1552.7426 143000 -10429.824 -10429.824 -10513.172 -10513.172 322.56546 322.56546 27240.427 27240.427 -2284.3361 -2284.3361 Loop time of 67.049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.289 ns/day, 18.625 hours/ns, 14.914 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.921 | 66.921 | 66.921 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025812 | 0.025812 | 0.025812 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090604 | 0.090604 | 0.090604 | 0.0 | 0.14 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223710.0 ave 223710 max 223710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223710 Ave neighs/atom = 111.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816087602574, Press = 0.125072665319687 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10429.824 -10429.824 -10513.172 -10513.172 322.56546 322.56546 27240.427 27240.427 -2284.3361 -2284.3361 144000 -10424.976 -10424.976 -10512.398 -10512.398 338.33171 338.33171 27242.779 27242.779 -2102.372 -2102.372 Loop time of 71.1203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.756 hours/ns, 14.061 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.991 | 70.991 | 70.991 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026112 | 0.026112 | 0.026112 | 0.0 | 0.04 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.091328 | 0.091328 | 0.091328 | 0.0 | 0.13 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223718.0 ave 223718 max 223718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223718 Ave neighs/atom = 111.85900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830570004984, Press = 0.47605227438657 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10424.976 -10424.976 -10512.398 -10512.398 338.33171 338.33171 27242.779 27242.779 -2102.372 -2102.372 145000 -10428.57 -10428.57 -10513.976 -10513.976 330.53126 330.53126 27209.408 27209.408 -512.14497 -512.14497 Loop time of 73.023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.183 ns/day, 20.284 hours/ns, 13.694 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.79 | 72.79 | 72.79 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049001 | 0.049001 | 0.049001 | 0.0 | 0.07 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.17208 | 0.17208 | 0.17208 | 0.0 | 0.24 Other | | 0.01189 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223696.0 ave 223696 max 223696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223696 Ave neighs/atom = 111.84800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840382912668, Press = 0.556594077186848 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10428.57 -10428.57 -10513.976 -10513.976 330.53126 330.53126 27209.408 27209.408 -512.14497 -512.14497 146000 -10428.819 -10428.819 -10513.451 -10513.451 327.53171 327.53171 27195.709 27195.709 260.9863 260.9863 Loop time of 70.1201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.478 hours/ns, 14.261 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.969 | 69.969 | 69.969 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.04 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838906564565, Press = 0.384920577052162 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10428.819 -10428.819 -10513.451 -10513.451 327.53171 327.53171 27195.709 27195.709 260.9863 260.9863 147000 -10426.002 -10426.002 -10513.867 -10513.867 340.04429 340.04429 27199.298 27199.298 247.81001 247.81001 Loop time of 71.4693 on 1 procs for 1000 steps with 2000 atoms Performance: 1.209 ns/day, 19.853 hours/ns, 13.992 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.28 | 71.28 | 71.28 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046328 | 0.046328 | 0.046328 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13163 | 0.13163 | 0.13163 | 0.0 | 0.18 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223722.0 ave 223722 max 223722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223722 Ave neighs/atom = 111.86100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820688792013, Press = 0.294654048496934 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10426.002 -10426.002 -10513.867 -10513.867 340.04429 340.04429 27199.298 27199.298 247.81001 247.81001 148000 -10427.294 -10427.294 -10513.61 -10513.61 334.05141 334.05141 27191.716 27191.716 643.01471 643.01471 Loop time of 68.6631 on 1 procs for 1000 steps with 2000 atoms Performance: 1.258 ns/day, 19.073 hours/ns, 14.564 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.474 | 68.474 | 68.474 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066301 | 0.066301 | 0.066301 | 0.0 | 0.10 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.16 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734.0 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.86700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821476223576, Press = 0.298679672236908 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10427.294 -10427.294 -10513.61 -10513.61 334.05141 334.05141 27191.716 27191.716 643.01471 643.01471 149000 -10426.264 -10426.264 -10511.663 -10511.663 330.50156 330.50156 27180.323 27180.323 1406.0307 1406.0307 Loop time of 68.0856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.269 ns/day, 18.913 hours/ns, 14.687 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.956 | 67.956 | 67.956 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09169 | 0.09169 | 0.09169 | 0.0 | 0.13 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223798.0 ave 223798 max 223798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223798 Ave neighs/atom = 111.89900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852773614263, Press = 0.0991059924250508 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10426.264 -10426.264 -10511.663 -10511.663 330.50156 330.50156 27180.323 27180.323 1406.0307 1406.0307 150000 -10426.899 -10426.899 -10515.12 -10515.12 341.42572 341.42572 27190.386 27190.386 685.18721 685.18721 Loop time of 65.8796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.311 ns/day, 18.300 hours/ns, 15.179 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.707 | 65.707 | 65.707 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.04 Output | 5.6e-05 | 5.6e-05 | 5.6e-05 | 0.0 | 0.00 Modify | 0.13216 | 0.13216 | 0.13216 | 0.0 | 0.20 Other | | 0.01456 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223742.0 ave 223742 max 223742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223742 Ave neighs/atom = 111.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860435358938, Press = -0.137735196592743 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10426.899 -10426.899 -10515.12 -10515.12 341.42572 341.42572 27190.386 27190.386 685.18721 685.18721 151000 -10429.733 -10429.733 -10512.714 -10512.714 321.14543 321.14543 27214.467 27214.467 -682.77874 -682.77874 Loop time of 67.3431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.283 ns/day, 18.706 hours/ns, 14.849 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.174 | 67.174 | 67.174 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065988 | 0.065988 | 0.065988 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091784 | 0.091784 | 0.091784 | 0.0 | 0.14 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223814.0 ave 223814 max 223814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223814 Ave neighs/atom = 111.90700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882501752776, Press = -0.249608415575979 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10429.733 -10429.733 -10512.714 -10512.714 321.14543 321.14543 27214.467 27214.467 -682.77874 -682.77874 152000 -10425.994 -10425.994 -10511.374 -10511.374 330.42667 330.42667 27244.286 27244.286 -2132.6923 -2132.6923 Loop time of 69.5575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.242 ns/day, 19.322 hours/ns, 14.377 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.372 | 69.372 | 69.372 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041625 | 0.041625 | 0.041625 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.16 Other | | 0.03189 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223730.0 ave 223730 max 223730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223730 Ave neighs/atom = 111.86500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898104154843, Press = -0.107940654919957 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10425.994 -10425.994 -10511.374 -10511.374 330.42667 330.42667 27244.286 27244.286 -2132.6923 -2132.6923 153000 -10429.38 -10429.38 -10514.282 -10514.282 328.58257 328.58257 27228.709 27228.709 -1572.5515 -1572.5515 Loop time of 69.4015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.278 hours/ns, 14.409 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.249 | 69.249 | 69.249 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1128 | 0.1128 | 0.1128 | 0.0 | 0.16 Other | | 0.01308 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223696.0 ave 223696 max 223696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223696 Ave neighs/atom = 111.84800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898829623063, Press = 0.217500244110519 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10429.38 -10429.38 -10514.282 -10514.282 328.58257 328.58257 27228.709 27228.709 -1572.5515 -1572.5515 154000 -10427.329 -10427.329 -10513.228 -10513.228 332.43938 332.43938 27214.136 27214.136 -638.16844 -638.16844 Loop time of 68.4789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.262 ns/day, 19.022 hours/ns, 14.603 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.309 | 68.309 | 68.309 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026129 | 0.026129 | 0.026129 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13212 | 0.13212 | 0.13212 | 0.0 | 0.19 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897089218962, Press = 0.309506926783057 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -10427.329 -10427.329 -10513.228 -10513.228 332.43938 332.43938 27214.136 27214.136 -638.16844 -638.16844 155000 -10428.876 -10428.876 -10513.654 -10513.654 328.10143 328.10143 27200.15 27200.15 71.288172 71.288172 Loop time of 70.1534 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.487 hours/ns, 14.254 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.964 | 69.964 | 69.964 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04629 | 0.04629 | 0.04629 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.19 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223724.0 ave 223724 max 223724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223724 Ave neighs/atom = 111.86200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901857122854, Press = 0.3066717583703 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -10428.876 -10428.876 -10513.654 -10513.654 328.10143 328.10143 27200.15 27200.15 71.288172 71.288172 156000 -10423.924 -10423.924 -10512.389 -10512.389 342.37158 342.37158 27204.782 27204.782 174.42719 174.42719 Loop time of 66.1674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.380 hours/ns, 15.113 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.029 | 66.029 | 66.029 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.04 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.10097 | 0.10097 | 0.10097 | 0.0 | 0.15 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921263530809, Press = 0.367381199182332 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -10423.924 -10423.924 -10512.389 -10512.389 342.37158 342.37158 27204.782 27204.782 174.42719 174.42719 157000 -10426.29 -10426.29 -10512.127 -10512.127 332.1972 332.1972 27167.997 27167.997 2234.0613 2234.0613 Loop time of 67.4185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.282 ns/day, 18.727 hours/ns, 14.833 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.234 | 67.234 | 67.234 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046136 | 0.046136 | 0.046136 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.18 Other | | 0.01693 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925061203797, Press = 0.588612310423563 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -10426.29 -10426.29 -10512.127 -10512.127 332.1972 332.1972 27167.997 27167.997 2234.0613 2234.0613 158000 -10431.233 -10431.233 -10516.214 -10516.214 328.88431 328.88431 27139.446 27139.446 3323.0529 3323.0529 Loop time of 70.0346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.454 hours/ns, 14.279 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.863 | 69.863 | 69.863 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.19 Other | | 0.01185 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91601100005, Press = 0.325735729853288 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -10431.233 -10431.233 -10516.214 -10516.214 328.88431 328.88431 27139.446 27139.446 3323.0529 3323.0529 159000 -10426.292 -10426.292 -10511.188 -10511.188 328.55501 328.55501 27172.354 27172.354 1902.6738 1902.6738 Loop time of 68.0443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.874 | 67.874 | 67.874 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047337 | 0.047337 | 0.047337 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.16 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223796.0 ave 223796 max 223796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223796 Ave neighs/atom = 111.89800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902539411292, Press = 0.00988320050098686 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -10426.292 -10426.292 -10511.188 -10511.188 328.55501 328.55501 27172.354 27172.354 1902.6738 1902.6738 160000 -10431.527 -10431.527 -10516.382 -10516.382 328.39747 328.39747 27189.243 27189.243 498.93186 498.93186 Loop time of 66.4501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.300 ns/day, 18.458 hours/ns, 15.049 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.281 | 66.281 | 66.281 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046099 | 0.046099 | 0.046099 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.09149 | 0.09149 | 0.09149 | 0.0 | 0.14 Other | | 0.03163 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223760.0 ave 223760 max 223760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223760 Ave neighs/atom = 111.88000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894857818716, Press = -0.00137617631474669 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -10431.527 -10431.527 -10516.382 -10516.382 328.39747 328.39747 27189.243 27189.243 498.93186 498.93186 161000 -10425.874 -10425.874 -10512.843 -10512.843 336.58221 336.58221 27209.126 27209.126 -307.19545 -307.19545 Loop time of 67.808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.836 hours/ns, 14.748 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.679 | 67.679 | 67.679 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026115 | 0.026115 | 0.026115 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.09145 | 0.09145 | 0.09145 | 0.0 | 0.13 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879539788556, Press = 0.0529568143622539 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -10425.874 -10425.874 -10512.843 -10512.843 336.58221 336.58221 27209.126 27209.126 -307.19545 -307.19545 162000 -10428.724 -10428.724 -10515.432 -10515.432 335.56719 335.56719 27217.732 27217.732 -1120.9321 -1120.9321 Loop time of 65.969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.310 ns/day, 18.325 hours/ns, 15.159 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.823 | 65.823 | 65.823 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091653 | 0.091653 | 0.091653 | 0.0 | 0.14 Other | | 0.02901 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223730.0 ave 223730 max 223730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223730 Ave neighs/atom = 111.86500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879486191279, Press = 0.0593530991819831 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -10428.724 -10428.724 -10515.432 -10515.432 335.56719 335.56719 27217.732 27217.732 -1120.9321 -1120.9321 163000 -10427.964 -10427.964 -10513.319 -10513.319 330.33548 330.33548 27243.662 27243.662 -2398.7757 -2398.7757 Loop time of 66.3387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.427 hours/ns, 15.074 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.184 | 66.184 | 66.184 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 0.07 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.096822 | 0.096822 | 0.096822 | 0.0 | 0.15 Other | | 0.01169 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879184332706, Press = 0.108298679068631 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -10427.964 -10427.964 -10513.319 -10513.319 330.33548 330.33548 27243.662 27243.662 -2398.7757 -2398.7757 164000 -10425.581 -10425.581 -10512.324 -10512.324 335.70576 335.70576 27255.914 27255.914 -2924.2324 -2924.2324 Loop time of 64.4948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.340 ns/day, 17.915 hours/ns, 15.505 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.324 | 64.324 | 64.324 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066341 | 0.066341 | 0.066341 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.0923 | 0.0923 | 0.0923 | 0.0 | 0.14 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223682.0 ave 223682 max 223682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223682 Ave neighs/atom = 111.84100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880612586653, Press = 0.562948996026311 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -10425.581 -10425.581 -10512.324 -10512.324 335.70576 335.70576 27255.914 27255.914 -2924.2324 -2924.2324 165000 -10427.983 -10427.983 -10513.49 -10513.49 330.92165 330.92165 27206.538 27206.538 -318.07824 -318.07824 Loop time of 63.2492 on 1 procs for 1000 steps with 2000 atoms Performance: 1.366 ns/day, 17.569 hours/ns, 15.810 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.077 | 63.077 | 63.077 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.13399 | 0.13399 | 0.13399 | 0.0 | 0.21 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223692.0 ave 223692 max 223692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223692 Ave neighs/atom = 111.84600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881238151751, Press = 0.534379065032019 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -10427.983 -10427.983 -10513.49 -10513.49 330.92165 330.92165 27206.538 27206.538 -318.07824 -318.07824 166000 -10431.786 -10431.786 -10515.605 -10515.605 324.38852 324.38852 27181.843 27181.843 858.50049 858.50049 Loop time of 64.2326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.345 ns/day, 17.842 hours/ns, 15.568 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.063 | 64.063 | 64.063 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 0.20 Other | | 0.0117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858642710779, Press = 0.35520632296704 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -10431.786 -10431.786 -10515.605 -10515.605 324.38852 324.38852 27181.843 27181.843 858.50049 858.50049 167000 -10426.857 -10426.857 -10514.74 -10514.74 340.11693 340.11693 27183.357 27183.357 966.13963 966.13963 Loop time of 64.1598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.822 hours/ns, 15.586 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.992 | 63.992 | 63.992 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12959 | 0.12959 | 0.12959 | 0.0 | 0.20 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223802.0 ave 223802 max 223802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223802 Ave neighs/atom = 111.90100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849242534386, Press = 0.23588086658381 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -10426.857 -10426.857 -10514.74 -10514.74 340.11693 340.11693 27183.357 27183.357 966.13963 966.13963 168000 -10431.759 -10431.759 -10516.441 -10516.441 327.73119 327.73119 27165.241 27165.241 1741.946 1741.946 Loop time of 61.1261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.413 ns/day, 16.979 hours/ns, 16.360 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.976 | 60.976 | 60.976 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11243 | 0.11243 | 0.11243 | 0.0 | 0.18 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83262478521, Press = 0.149234477802429 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -10431.759 -10431.759 -10516.441 -10516.441 327.73119 327.73119 27165.241 27165.241 1741.946 1741.946 169000 -10428.262 -10428.262 -10512.467 -10512.467 325.88171 325.88171 27161.189 27161.189 2365.2703 2365.2703 Loop time of 62.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.379 ns/day, 17.406 hours/ns, 15.959 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.492 | 62.492 | 62.492 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.21 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223832.0 ave 223832 max 223832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223832 Ave neighs/atom = 111.91600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833833225741, Press = -0.347276355674305 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -10428.262 -10428.262 -10512.467 -10512.467 325.88171 325.88171 27161.189 27161.189 2365.2703 2365.2703 170000 -10426.821 -10426.821 -10510.523 -10510.523 323.93754 323.93754 27205.591 27205.591 176.87798 176.87798 Loop time of 62.7166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.421 hours/ns, 15.945 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.547 | 62.547 | 62.547 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046102 | 0.046102 | 0.046102 | 0.0 | 0.07 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.11171 | 0.11171 | 0.11171 | 0.0 | 0.18 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223784.0 ave 223784 max 223784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223784 Ave neighs/atom = 111.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832270261272, Press = -0.27390260471496 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -10426.821 -10426.821 -10510.523 -10510.523 323.93754 323.93754 27205.591 27205.591 176.87798 176.87798 171000 -10428.498 -10428.498 -10514.905 -10514.905 334.40228 334.40228 27217.296 27217.296 -925.72374 -925.72374 Loop time of 62.7099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.419 hours/ns, 15.946 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.58 | 62.58 | 62.58 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026278 | 0.026278 | 0.026278 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091558 | 0.091558 | 0.091558 | 0.0 | 0.15 Other | | 0.0118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837661493156, Press = -0.0143371584172921 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -10428.498 -10428.498 -10514.905 -10514.905 334.40228 334.40228 27217.296 27217.296 -925.72374 -925.72374 172000 -10425.497 -10425.497 -10511.497 -10511.497 332.83157 332.83157 27225.104 27225.104 -1043.6891 -1043.6891 Loop time of 59.0583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.463 ns/day, 16.405 hours/ns, 16.932 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.929 | 58.929 | 58.929 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026424 | 0.026424 | 0.026424 | 0.0 | 0.04 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.091195 | 0.091195 | 0.091195 | 0.0 | 0.15 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223756.0 ave 223756 max 223756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223756 Ave neighs/atom = 111.87800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84816312144, Press = 0.125261368410649 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -10425.497 -10425.497 -10511.497 -10511.497 332.83157 332.83157 27225.104 27225.104 -1043.6891 -1043.6891 173000 -10427.782 -10427.782 -10512.071 -10512.071 326.20997 326.20997 27230.6 27230.6 -1420.7792 -1420.7792 Loop time of 59.1891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.460 ns/day, 16.441 hours/ns, 16.895 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.04 | 59.04 | 59.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04633 | 0.04633 | 0.04633 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091399 | 0.091399 | 0.091399 | 0.0 | 0.15 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714.0 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83882354326, Press = 0.195981452342333 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -10427.782 -10427.782 -10512.071 -10512.071 326.20997 326.20997 27230.6 27230.6 -1420.7792 -1420.7792 174000 -10431.338 -10431.338 -10515.683 -10515.683 326.42229 326.42229 27244.761 27244.761 -2616.6728 -2616.6728 Loop time of 58.3645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.212 hours/ns, 17.134 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.185 | 58.185 | 58.185 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045908 | 0.045908 | 0.045908 | 0.0 | 0.08 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.21 Other | | 0.01197 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714.0 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840390712726, Press = 0.732338975469398 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -10431.338 -10431.338 -10515.683 -10515.683 326.42229 326.42229 27244.761 27244.761 -2616.6728 -2616.6728 175000 -10427.094 -10427.094 -10513.547 -10513.547 334.58231 334.58231 27201.504 27201.504 156.82717 156.82717 Loop time of 56.6121 on 1 procs for 1000 steps with 2000 atoms Performance: 1.526 ns/day, 15.726 hours/ns, 17.664 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.481 | 56.481 | 56.481 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02805 | 0.02805 | 0.02805 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.09171 | 0.09171 | 0.09171 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823857498238, Press = 0.699625610801711 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -10427.094 -10427.094 -10513.547 -10513.547 334.58231 334.58231 27201.504 27201.504 156.82717 156.82717 176000 -10431.537 -10431.537 -10514.042 -10514.042 319.30454 319.30454 27173.794 27173.794 1503.02 1503.02 Loop time of 57.6572 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.016 hours/ns, 17.344 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.528 | 57.528 | 57.528 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091532 | 0.091532 | 0.091532 | 0.0 | 0.16 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738.0 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.86900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818632838318, Press = 0.410247347918719 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -10431.537 -10431.537 -10514.042 -10514.042 319.30454 319.30454 27173.794 27173.794 1503.02 1503.02 177000 -10426.868 -10426.868 -10514.747 -10514.747 340.10131 340.10131 27173.602 27173.602 1570.7691 1570.7691 Loop time of 59.3047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.457 ns/day, 16.474 hours/ns, 16.862 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.155 | 59.155 | 59.155 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.19 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799717334551, Press = 0.24731598720615 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -10426.868 -10426.868 -10514.747 -10514.747 340.10131 340.10131 27173.602 27173.602 1570.7691 1570.7691 178000 -10429.551 -10429.551 -10514.971 -10514.971 330.58431 330.58431 27171.172 27171.172 1606.7847 1606.7847 Loop time of 57.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.891 hours/ns, 17.480 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.079 | 57.079 | 57.079 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091619 | 0.091619 | 0.091619 | 0.0 | 0.16 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770.0 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798494605217, Press = 0.0339036396867574 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -10429.551 -10429.551 -10514.971 -10514.971 330.58431 330.58431 27171.172 27171.172 1606.7847 1606.7847 179000 -10428.543 -10428.543 -10515.59 -10515.59 336.88156 336.88156 27183.03 27183.03 933.98152 933.98152 Loop time of 57.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 1.496 ns/day, 16.046 hours/ns, 17.312 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.636 | 57.636 | 57.636 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091543 | 0.091543 | 0.091543 | 0.0 | 0.16 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815894617524, Press = -0.283536094141672 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -10428.543 -10428.543 -10515.59 -10515.59 336.88156 336.88156 27183.03 27183.03 933.98152 933.98152 180000 -10424.005 -10424.005 -10511.073 -10511.073 336.96248 336.96248 27232.172 27232.172 -1440.8372 -1440.8372 Loop time of 58.0423 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.123 hours/ns, 17.229 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.913 | 57.913 | 57.913 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.091414 | 0.091414 | 0.091414 | 0.0 | 0.16 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829055407933, Press = -0.374050062490068 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -10424.005 -10424.005 -10511.073 -10511.073 336.96248 336.96248 27232.172 27232.172 -1440.8372 -1440.8372 181000 -10428.041 -10428.041 -10515.564 -10515.564 338.72623 338.72623 27231.934 27231.934 -1731.8008 -1731.8008 Loop time of 57.6784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.022 hours/ns, 17.338 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.529 | 57.529 | 57.529 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045958 | 0.045958 | 0.045958 | 0.0 | 0.08 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.091344 | 0.091344 | 0.091344 | 0.0 | 0.16 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223704.0 ave 223704 max 223704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223704 Ave neighs/atom = 111.85200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836677037503, Press = 0.0459784372678499 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -10428.041 -10428.041 -10515.564 -10515.564 338.72623 338.72623 27231.934 27231.934 -1731.8008 -1731.8008 182000 -10432.899 -10432.899 -10516.617 -10516.617 323.99823 323.99823 27215.924 27215.924 -1159.7943 -1159.7943 Loop time of 57.089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.858 hours/ns, 17.517 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.94 | 56.94 | 56.94 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.20 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223742.0 ave 223742 max 223742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223742 Ave neighs/atom = 111.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830238009649, Press = 0.219999060289131 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -10432.899 -10432.899 -10516.617 -10516.617 323.99823 323.99823 27215.924 27215.924 -1159.7943 -1159.7943 183000 -10426.053 -10426.053 -10514.142 -10514.142 340.9113 340.9113 27221.209 27221.209 -1129.6334 -1129.6334 Loop time of 58.067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.488 ns/day, 16.130 hours/ns, 17.221 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.907 | 57.907 | 57.907 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.21 Other | | 0.01182 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821657783979, Press = 0.335657507587825 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -10426.053 -10426.053 -10514.142 -10514.142 340.9113 340.9113 27221.209 27221.209 -1129.6334 -1129.6334 184000 -10429.037 -10429.037 -10514.277 -10514.277 329.88592 329.88592 27202.802 27202.802 -69.016351 -69.016351 Loop time of 56.1321 on 1 procs for 1000 steps with 2000 atoms Performance: 1.539 ns/day, 15.592 hours/ns, 17.815 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.002 | 56.002 | 56.002 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.05 Output | 6.38e-05 | 6.38e-05 | 6.38e-05 | 0.0 | 0.00 Modify | 0.091193 | 0.091193 | 0.091193 | 0.0 | 0.16 Other | | 0.0124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832875306518, Press = 0.609119642550174 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -10429.037 -10429.037 -10514.277 -10514.277 329.88592 329.88592 27202.802 27202.802 -69.016351 -69.016351 185000 -10425.561 -10425.561 -10513.054 -10513.054 338.60664 338.60664 27154.928 27154.928 2980.8789 2980.8789 Loop time of 58.8811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.467 ns/day, 16.356 hours/ns, 16.983 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.731 | 58.731 | 58.731 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026244 | 0.026244 | 0.026244 | 0.0 | 0.04 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.19 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746.0 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849016494361, Press = 0.803406342696362 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -10425.561 -10425.561 -10513.054 -10513.054 338.60664 338.60664 27154.928 27154.928 2980.8789 2980.8789 186000 -10430.206 -10430.206 -10516.467 -10516.467 333.83641 333.83641 27149.45 27149.45 2807.5019 2807.5019 Loop time of 58.6658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.296 hours/ns, 17.046 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.537 | 58.537 | 58.537 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 0.04 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.091342 | 0.091342 | 0.091342 | 0.0 | 0.16 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223828.0 ave 223828 max 223828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223828 Ave neighs/atom = 111.91400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846075514041, Press = 0.373025363594667 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -10430.206 -10430.206 -10516.467 -10516.467 333.83641 333.83641 27149.45 27149.45 2807.5019 2807.5019 187000 -10423.446 -10423.446 -10510.469 -10510.469 336.78576 336.78576 27173.923 27173.923 2133.3639 2133.3639 Loop time of 57.0248 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.840 hours/ns, 17.536 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.896 | 56.896 | 56.896 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026035 | 0.026035 | 0.026035 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.09099 | 0.09099 | 0.09099 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223820.0 ave 223820 max 223820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223820 Ave neighs/atom = 111.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850707143738, Press = 0.145876407972301 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -10423.446 -10423.446 -10510.469 -10510.469 336.78576 336.78576 27173.923 27173.923 2133.3639 2133.3639 188000 -10428.667 -10428.667 -10511.193 -10511.193 319.38694 319.38694 27189.501 27189.501 839.97411 839.97411 Loop time of 57.9538 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.098 hours/ns, 17.255 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.824 | 57.824 | 57.824 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026197 | 0.026197 | 0.026197 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.091978 | 0.091978 | 0.091978 | 0.0 | 0.16 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786.0 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.89300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863950690621, Press = 0.0324479776751026 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -10428.667 -10428.667 -10511.193 -10511.193 319.38694 319.38694 27189.501 27189.501 839.97411 839.97411 189000 -10425.954 -10425.954 -10513.914 -10513.914 340.41555 340.41555 27215.378 27215.378 -672.25526 -672.25526 Loop time of 55.5888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.554 ns/day, 15.441 hours/ns, 17.989 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.461 | 55.461 | 55.461 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.090775 | 0.090775 | 0.090775 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872729574908, Press = 0.0212699478922493 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -10425.954 -10425.954 -10513.914 -10513.914 340.41555 340.41555 27215.378 27215.378 -672.25526 -672.25526 190000 -10427.772 -10427.772 -10513.619 -10513.619 332.23647 332.23647 27230.432 27230.432 -1411.3374 -1411.3374 Loop time of 54.1005 on 1 procs for 1000 steps with 2000 atoms Performance: 1.597 ns/day, 15.028 hours/ns, 18.484 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.97 | 53.97 | 53.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 0.05 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.09152 | 0.09152 | 0.09152 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875639355111, Press = 0.0430714636059418 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -10427.772 -10427.772 -10513.619 -10513.619 332.23647 332.23647 27230.432 27230.432 -1411.3374 -1411.3374 191000 -10426.313 -10426.313 -10512.249 -10512.249 332.58162 332.58162 27256.783 27256.783 -2924.1469 -2924.1469 Loop time of 54.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.594 ns/day, 15.058 hours/ns, 18.447 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 | 54.08 | 54.08 | 54.08 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.09123 | 0.09123 | 0.09123 | 0.0 | 0.17 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223744.0 ave 223744 max 223744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223744 Ave neighs/atom = 111.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894586418706, Press = 0.194656047002169 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -10426.313 -10426.313 -10512.249 -10512.249 332.58162 332.58162 27256.783 27256.783 -2924.1469 -2924.1469 192000 -10427.346 -10427.346 -10513.701 -10513.701 334.20446 334.20446 27253.839 27253.839 -2813.3691 -2813.3691 Loop time of 54.168 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.047 hours/ns, 18.461 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 | 54.039 | 54.039 | 54.039 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.091647 | 0.091647 | 0.091647 | 0.0 | 0.17 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746.0 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902156017997, Press = 0.61160961063473 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -10427.346 -10427.346 -10513.701 -10513.701 334.20446 334.20446 27253.839 27253.839 -2813.3691 -2813.3691 193000 -10431.703 -10431.703 -10517.868 -10517.868 333.46772 333.46772 27205.882 27205.882 -569.97406 -569.97406 Loop time of 53.8365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.605 ns/day, 14.955 hours/ns, 18.575 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 | 53.708 | 53.708 | 53.708 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090916 | 0.090916 | 0.090916 | 0.0 | 0.17 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905580443072, Press = 0.541971382428704 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -10431.703 -10431.703 -10517.868 -10517.868 333.46772 333.46772 27205.882 27205.882 -569.97406 -569.97406 194000 -10425.878 -10425.878 -10512.251 -10512.251 334.26944 334.26944 27194.58 27194.58 639.1011 639.1011 Loop time of 54.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.062 hours/ns, 18.442 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 | 54.095 | 54.095 | 54.095 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091244 | 0.091244 | 0.091244 | 0.0 | 0.17 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89507779725, Press = 0.39975114182098 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -10425.878 -10425.878 -10512.251 -10512.251 334.26944 334.26944 27194.58 27194.58 639.1011 639.1011 195000 -10431.689 -10431.689 -10516.811 -10516.811 329.42974 329.42974 27181.083 27181.083 953.78504 953.78504 Loop time of 53.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.959 hours/ns, 18.570 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 | 53.723 | 53.723 | 53.723 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025929 | 0.025929 | 0.025929 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.091278 | 0.091278 | 0.091278 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894500650474, Press = 0.251980220291651 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -10431.689 -10431.689 -10516.811 -10516.811 329.42974 329.42974 27181.083 27181.083 953.78504 953.78504 196000 -10427.755 -10427.755 -10514.042 -10514.042 333.93956 333.93956 27181.412 27181.412 1202.4109 1202.4109 Loop time of 53.5128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.865 hours/ns, 18.687 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 | 53.385 | 53.385 | 53.385 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.09049 | 0.09049 | 0.09049 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223788.0 ave 223788 max 223788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223788 Ave neighs/atom = 111.89400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882619486293, Press = 0.195893797064517 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -10427.755 -10427.755 -10514.042 -10514.042 333.93956 333.93956 27181.412 27181.412 1202.4109 1202.4109 197000 -10429.861 -10429.861 -10512.888 -10512.888 321.32466 321.32466 27178.024 27178.024 1287.2901 1287.2901 Loop time of 53.8407 on 1 procs for 1000 steps with 2000 atoms Performance: 1.605 ns/day, 14.956 hours/ns, 18.573 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 | 53.712 | 53.712 | 53.712 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.05 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.091113 | 0.091113 | 0.091113 | 0.0 | 0.17 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782.0 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.89100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882077245644, Press = -0.00534026647605379 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -10429.861 -10429.861 -10512.888 -10512.888 321.32466 321.32466 27178.024 27178.024 1287.2901 1287.2901 198000 -10428.358 -10428.358 -10511.86 -10511.86 323.15931 323.15931 27205.609 27205.609 -183.59034 -183.59034 Loop time of 54.2312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.064 hours/ns, 18.440 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 | 54.101 | 54.101 | 54.101 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026734 | 0.026734 | 0.026734 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091782 | 0.091782 | 0.091782 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223776.0 ave 223776 max 223776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223776 Ave neighs/atom = 111.88800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881699184314, Press = -0.100707752376536 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -10428.358 -10428.358 -10511.86 -10511.86 323.15931 323.15931 27205.609 27205.609 -183.59034 -183.59034 199000 -10426.891 -10426.891 -10513.259 -10513.259 334.25047 334.25047 27227.602 27227.602 -1268.5696 -1268.5696 Loop time of 53.7206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.922 hours/ns, 18.615 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 | 53.592 | 53.592 | 53.592 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025912 | 0.025912 | 0.025912 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090987 | 0.090987 | 0.090987 | 0.0 | 0.17 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223716.0 ave 223716 max 223716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223716 Ave neighs/atom = 111.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897354079581, Press = -0.0566292559687697 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -10426.891 -10426.891 -10513.259 -10513.259 334.25047 334.25047 27227.602 27227.602 -1268.5696 -1268.5696 200000 -10425.968 -10425.968 -10509.182 -10509.182 322.04662 322.04662 27241.311 27241.311 -1746.6719 -1746.6719 Loop time of 53.8733 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.965 hours/ns, 18.562 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 | 53.745 | 53.745 | 53.745 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.091048 | 0.091048 | 0.091048 | 0.0 | 0.17 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905139446679, Press = 0.119148218978915 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -10425.968 -10425.968 -10509.182 -10509.182 322.04662 322.04662 27241.311 27241.311 -1746.6719 -1746.6719 201000 -10430.162 -10430.162 -10513.371 -10513.371 322.02431 322.02431 27242.215 27242.215 -2401.1571 -2401.1571 Loop time of 54.0873 on 1 procs for 1000 steps with 2000 atoms Performance: 1.597 ns/day, 15.024 hours/ns, 18.489 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 | 53.958 | 53.958 | 53.958 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026106 | 0.026106 | 0.026106 | 0.0 | 0.05 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.091661 | 0.091661 | 0.091661 | 0.0 | 0.17 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223666.0 ave 223666 max 223666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223666 Ave neighs/atom = 111.83300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905861050485, Press = 0.342509854505867 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -10430.162 -10430.162 -10513.371 -10513.371 322.02431 322.02431 27242.215 27242.215 -2401.1571 -2401.1571 202000 -10427.125 -10427.125 -10512.743 -10512.743 331.34924 331.34924 27233.579 27233.579 -1624.9151 -1624.9151 Loop time of 54.1463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.596 ns/day, 15.041 hours/ns, 18.468 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 | 54.017 | 54.017 | 54.017 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 0.05 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.091239 | 0.091239 | 0.091239 | 0.0 | 0.17 Other | | 0.01168 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223736.0 ave 223736 max 223736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223736 Ave neighs/atom = 111.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906856383132, Press = 0.781356074606987 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -10427.125 -10427.125 -10512.743 -10512.743 331.34924 331.34924 27233.579 27233.579 -1624.9151 -1624.9151 203000 -10428.448 -10428.448 -10512.904 -10512.904 326.85491 326.85491 27190.429 27190.429 802.21859 802.21859 Loop time of 54.0043 on 1 procs for 1000 steps with 2000 atoms Performance: 1.600 ns/day, 15.001 hours/ns, 18.517 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 | 53.876 | 53.876 | 53.876 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09097 | 0.09097 | 0.09097 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223718.0 ave 223718 max 223718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223718 Ave neighs/atom = 111.85900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907760747478, Press = 0.531137590601893 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -10428.448 -10428.448 -10512.904 -10512.904 326.85491 326.85491 27190.429 27190.429 802.21859 802.21859 204000 -10428.391 -10428.391 -10513.497 -10513.497 329.3699 329.3699 27186.195 27186.195 961.44267 961.44267 Loop time of 54.0452 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.013 hours/ns, 18.503 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 | 53.917 | 53.917 | 53.917 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090761 | 0.090761 | 0.090761 | 0.0 | 0.17 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919788487761, Press = 0.343845773896792 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -10428.391 -10428.391 -10513.497 -10513.497 329.3699 329.3699 27186.195 27186.195 961.44267 961.44267 205000 -10425.332 -10425.332 -10513.197 -10513.197 340.04807 340.04807 27180.976 27180.976 1486.1295 1486.1295 Loop time of 53.7044 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.918 hours/ns, 18.620 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 | 53.572 | 53.572 | 53.572 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.095338 | 0.095338 | 0.095338 | 0.0 | 0.18 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921081476527, Press = 0.252900041066062 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -10425.332 -10425.332 -10513.197 -10513.197 340.04807 340.04807 27180.976 27180.976 1486.1295 1486.1295 206000 -10428.475 -10428.475 -10513.952 -10513.952 330.80564 330.80564 27169.771 27169.771 1873.5193 1873.5193 Loop time of 54.2359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.066 hours/ns, 18.438 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.106 | 54.106 | 54.106 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.092138 | 0.092138 | 0.092138 | 0.0 | 0.17 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223742.0 ave 223742 max 223742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223742 Ave neighs/atom = 111.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92769264103, Press = 0.12237320170747 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -10428.475 -10428.475 -10513.952 -10513.952 330.80564 330.80564 27169.771 27169.771 1873.5193 1873.5193 207000 -10425.884 -10425.884 -10511.45 -10511.45 331.15005 331.15005 27177.29 27177.29 1693.3707 1693.3707 Loop time of 53.8868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 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 | 53.758 | 53.758 | 53.758 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026036 | 0.026036 | 0.026036 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091064 | 0.091064 | 0.091064 | 0.0 | 0.17 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223796.0 ave 223796 max 223796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223796 Ave neighs/atom = 111.89800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941377674289, Press = -0.357516918638728 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -10425.884 -10425.884 -10511.45 -10511.45 331.15005 331.15005 27177.29 27177.29 1693.3707 1693.3707 208000 -10426.752 -10426.752 -10514.928 -10514.928 341.24746 341.24746 27226.399 27226.399 -1417.1654 -1417.1654 Loop time of 53.9298 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.981 hours/ns, 18.543 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 | 53.801 | 53.801 | 53.801 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.091212 | 0.091212 | 0.091212 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738.0 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.86900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932128321619, Press = -0.186316316992421 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -10426.752 -10426.752 -10514.928 -10514.928 341.24746 341.24746 27226.399 27226.399 -1417.1654 -1417.1654 209000 -10431.217 -10431.217 -10516.692 -10516.692 330.79898 330.79898 27224.864 27224.864 -1616.5386 -1616.5386 Loop time of 54.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.009 hours/ns, 18.507 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 | 53.904 | 53.904 | 53.904 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.090717 | 0.090717 | 0.090717 | 0.0 | 0.17 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720.0 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922977981364, Press = 0.0816218689669502 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -10431.217 -10431.217 -10516.692 -10516.692 330.79898 330.79898 27224.864 27224.864 -1616.5386 -1616.5386 210000 -10427.461 -10427.461 -10511.658 -10511.658 325.85073 325.85073 27230.954 27230.954 -1532.1112 -1532.1112 Loop time of 53.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.918 hours/ns, 18.620 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 | 53.576 | 53.576 | 53.576 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.091542 | 0.091542 | 0.091542 | 0.0 | 0.17 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91140747204, Press = 0.27066914734907 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -10427.461 -10427.461 -10511.658 -10511.658 325.85073 325.85073 27230.954 27230.954 -1532.1112 -1532.1112 211000 -10433.011 -10433.011 -10517.319 -10517.319 326.2785 326.2785 27223.2 27223.2 -1714.6893 -1714.6893 Loop time of 54.05 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.014 hours/ns, 18.501 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 | 53.921 | 53.921 | 53.921 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091501 | 0.091501 | 0.091501 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720.0 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906043355337, Press = 0.399237737747541 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -10433.011 -10433.011 -10517.319 -10517.319 326.2785 326.2785 27223.2 27223.2 -1714.6893 -1714.6893 212000 -10428.063 -10428.063 -10514.976 -10514.976 336.36171 336.36171 27210.029 27210.029 -497.90094 -497.90094 Loop time of 53.889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 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 | 53.759 | 53.759 | 53.759 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.092094 | 0.092094 | 0.092094 | 0.0 | 0.17 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782.0 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.89100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891852285339, Press = 0.606530897822072 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -10428.063 -10428.063 -10514.976 -10514.976 336.36171 336.36171 27210.029 27210.029 -497.90094 -497.90094 213000 -10426.08 -10426.08 -10512.945 -10512.945 336.17906 336.17906 27175.11 27175.11 1612.9367 1612.9367 Loop time of 53.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.966 hours/ns, 18.561 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.747 | 53.747 | 53.747 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091585 | 0.091585 | 0.091585 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762.0 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.88100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894889454445, Press = 0.713601215337744 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -10426.08 -10426.08 -10512.945 -10512.945 336.17906 336.17906 27175.11 27175.11 1612.9367 1612.9367 214000 -10429.957 -10429.957 -10514.474 -10514.474 327.0873 327.0873 27161.707 27161.707 2092.8876 2092.8876 Loop time of 53.7275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.924 hours/ns, 18.612 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 | 53.599 | 53.599 | 53.599 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.09089 | 0.09089 | 0.09089 | 0.0 | 0.17 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896808589376, Press = 0.421980148218175 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -10429.957 -10429.957 -10514.474 -10514.474 327.0873 327.0873 27161.707 27161.707 2092.8876 2092.8876 215000 -10424.533 -10424.533 -10512.224 -10512.224 339.37502 339.37502 27183.229 27183.229 1230.4967 1230.4967 Loop time of 51.5536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.320 hours/ns, 19.397 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.429 | 51.429 | 51.429 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 0.05 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.08825 | 0.08825 | 0.08825 | 0.0 | 0.17 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223818.0 ave 223818 max 223818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223818 Ave neighs/atom = 111.90900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912810561347, Press = 0.238466521728901 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -10424.533 -10424.533 -10512.224 -10512.224 339.37502 339.37502 27183.229 27183.229 1230.4967 1230.4967 216000 -10428.431 -10428.431 -10514.066 -10514.066 331.41866 331.41866 27182.918 27182.918 1031.3876 1031.3876 Loop time of 51.7595 on 1 procs for 1000 steps with 2000 atoms Performance: 1.669 ns/day, 14.378 hours/ns, 19.320 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 | 51.634 | 51.634 | 51.634 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088756 | 0.088756 | 0.088756 | 0.0 | 0.17 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223708.0 ave 223708 max 223708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223708 Ave neighs/atom = 111.85400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920412566926, Press = 0.132911372855281 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -10428.431 -10428.431 -10514.066 -10514.066 331.41866 331.41866 27182.918 27182.918 1031.3876 1031.3876 217000 -10428.525 -10428.525 -10514.322 -10514.322 332.04419 332.04419 27197.443 27197.443 120.12893 120.12893 Loop time of 52.0642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.659 ns/day, 14.462 hours/ns, 19.207 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 | 51.938 | 51.938 | 51.938 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089289 | 0.089289 | 0.089289 | 0.0 | 0.17 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778.0 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.88900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936155152239, Press = -0.0115269631709316 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -10428.525 -10428.525 -10514.322 -10514.322 332.04419 332.04419 27197.443 27197.443 120.12893 120.12893 218000 -10425.143 -10425.143 -10511.893 -10511.893 335.73296 335.73296 27239.795 27239.795 -2016.3012 -2016.3012 Loop time of 51.4184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.283 hours/ns, 19.448 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 | 51.294 | 51.294 | 51.294 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 0.05 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.088173 | 0.088173 | 0.088173 | 0.0 | 0.17 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223776.0 ave 223776 max 223776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223776 Ave neighs/atom = 111.88800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941810163428, Press = -0.207461312599665 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -10425.143 -10425.143 -10511.893 -10511.893 335.73296 335.73296 27239.795 27239.795 -2016.3012 -2016.3012 219000 -10430.34 -10430.34 -10516.408 -10516.408 333.09274 333.09274 27272.752 27272.752 -4455.3032 -4455.3032 Loop time of 51.4858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.302 hours/ns, 19.423 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 | 51.361 | 51.361 | 51.361 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088605 | 0.088605 | 0.088605 | 0.0 | 0.17 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944014103453, Press = 0.0769926713425046 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -10430.34 -10430.34 -10516.408 -10516.408 333.09274 333.09274 27272.752 27272.752 -4455.3032 -4455.3032 220000 -10426.987 -10426.987 -10514.125 -10514.125 337.23382 337.23382 27235.423 27235.423 -1919.5855 -1919.5855 Loop time of 51.6775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.672 ns/day, 14.355 hours/ns, 19.351 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 | 51.552 | 51.552 | 51.552 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088691 | 0.088691 | 0.088691 | 0.0 | 0.17 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223694.0 ave 223694 max 223694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223694 Ave neighs/atom = 111.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938572310034, Press = 0.374312786799387 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -10426.987 -10426.987 -10514.125 -10514.125 337.23382 337.23382 27235.423 27235.423 -1919.5855 -1919.5855 221000 -10428.055 -10428.055 -10515.34 -10515.34 337.80552 337.80552 27209.004 27209.004 -550.53786 -550.53786 Loop time of 51.7312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.370 hours/ns, 19.331 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 | 51.606 | 51.606 | 51.606 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025217 | 0.025217 | 0.025217 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.08846 | 0.08846 | 0.08846 | 0.0 | 0.17 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223736.0 ave 223736 max 223736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223736 Ave neighs/atom = 111.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938011243008, Press = 0.499038558434584 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -10428.055 -10428.055 -10515.34 -10515.34 337.80552 337.80552 27209.004 27209.004 -550.53786 -550.53786 222000 -10424.677 -10424.677 -10512.179 -10512.179 338.64228 338.64228 27190.703 27190.703 746.25693 746.25693 Loop time of 51.4758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.299 hours/ns, 19.427 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 | 51.349 | 51.349 | 51.349 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088212 | 0.088212 | 0.088212 | 0.0 | 0.17 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770.0 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940871360925, Press = 0.502876855670795 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -10424.677 -10424.677 -10512.179 -10512.179 338.64228 338.64228 27190.703 27190.703 746.25693 746.25693 223000 -10430.504 -10430.504 -10515.419 -10515.419 328.63153 328.63153 27151.189 27151.189 2561.4516 2561.4516 Loop time of 52.0284 on 1 procs for 1000 steps with 2000 atoms Performance: 1.661 ns/day, 14.452 hours/ns, 19.220 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 | 51.902 | 51.902 | 51.902 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025272 | 0.025272 | 0.025272 | 0.0 | 0.05 Output | 6.65e-05 | 6.65e-05 | 6.65e-05 | 0.0 | 0.00 Modify | 0.08943 | 0.08943 | 0.08943 | 0.0 | 0.17 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734.0 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.86700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941198408005, Press = 0.444405832271333 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -10430.504 -10430.504 -10515.419 -10515.419 328.63153 328.63153 27151.189 27151.189 2561.4516 2561.4516 224000 -10426.464 -10426.464 -10515.47 -10515.47 344.45965 344.45965 27145.053 27145.053 3276.3101 3276.3101 Loop time of 51.9581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.663 ns/day, 14.433 hours/ns, 19.246 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 | 51.833 | 51.833 | 51.833 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025277 | 0.025277 | 0.025277 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089086 | 0.089086 | 0.089086 | 0.0 | 0.17 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794.0 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.89700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932189330327, Press = 0.181107324069136 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -10426.464 -10426.464 -10515.47 -10515.47 344.45965 344.45965 27145.053 27145.053 3276.3101 3276.3101 225000 -10432.604 -10432.604 -10517.943 -10517.943 330.26859 330.26859 27177.008 27177.008 966.03635 966.03635 Loop time of 51.5795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.675 ns/day, 14.328 hours/ns, 19.388 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 | 51.455 | 51.455 | 51.455 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088455 | 0.088455 | 0.088455 | 0.0 | 0.17 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922724086439, Press = 0.058726540537888 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -10432.604 -10432.604 -10517.943 -10517.943 330.26859 330.26859 27177.008 27177.008 966.03635 966.03635 226000 -10426.615 -10426.615 -10512.827 -10512.827 333.64793 333.64793 27204.375 27204.375 -77.706571 -77.706571 Loop time of 52.2723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.653 ns/day, 14.520 hours/ns, 19.131 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 | 52.146 | 52.146 | 52.146 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089535 | 0.089535 | 0.089535 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223826.0 ave 223826 max 223826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223826 Ave neighs/atom = 111.91300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917982071181, Press = 0.140989437448418 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -10426.615 -10426.615 -10512.827 -10512.827 333.64793 333.64793 27204.375 27204.375 -77.706571 -77.706571 227000 -10430.308 -10430.308 -10515.205 -10515.205 328.56083 328.56083 27211.959 27211.959 -788.04165 -788.04165 Loop time of 51.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.307 hours/ns, 19.416 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.379 | 51.379 | 51.379 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088605 | 0.088605 | 0.088605 | 0.0 | 0.17 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91060173914, Press = 0.173424949178871 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -10430.308 -10430.308 -10515.205 -10515.205 328.56083 328.56083 27211.959 27211.959 -788.04165 -788.04165 228000 -10428.526 -10428.526 -10514.02 -10514.02 330.87152 330.87152 27227.042 27227.042 -1532.7471 -1532.7471 Loop time of 51.1456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.689 ns/day, 14.207 hours/ns, 19.552 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 | 51.02 | 51.02 | 51.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.088848 | 0.088848 | 0.088848 | 0.0 | 0.17 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915541772461, Press = 0.189627451684518 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -10428.526 -10428.526 -10514.02 -10514.02 330.87152 330.87152 27227.042 27227.042 -1532.7471 -1532.7471 229000 -10422.1 -10422.1 -10510.577 -10510.577 342.41458 342.41458 27287.79 27287.79 -4491.05 -4491.05 Loop time of 51.8657 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 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 | 51.74 | 51.74 | 51.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088936 | 0.088936 | 0.088936 | 0.0 | 0.17 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714.0 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920512986789, Press = 0.434055279312779 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -10422.1 -10422.1 -10510.577 -10510.577 342.41458 342.41458 27287.79 27287.79 -4491.05 -4491.05 230000 -10428.795 -10428.795 -10513.975 -10513.975 329.6554 329.6554 27228.421 27228.421 -1672.7006 -1672.7006 Loop time of 51.6274 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.341 hours/ns, 19.370 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 | 51.502 | 51.502 | 51.502 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 0.05 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.088817 | 0.088817 | 0.088817 | 0.0 | 0.17 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223686.0 ave 223686 max 223686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223686 Ave neighs/atom = 111.84300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931081427914, Press = 0.681214670088858 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -10428.795 -10428.795 -10513.975 -10513.975 329.6554 329.6554 27228.421 27228.421 -1672.7006 -1672.7006 231000 -10425.242 -10425.242 -10513.028 -10513.028 339.74407 339.74407 27196.992 27196.992 349.93791 349.93791 Loop time of 52.055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.460 hours/ns, 19.210 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 | 51.929 | 51.929 | 51.929 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088953 | 0.088953 | 0.088953 | 0.0 | 0.17 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746.0 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943021895336, Press = 0.570777849843068 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -10425.242 -10425.242 -10513.028 -10513.028 339.74407 339.74407 27196.992 27196.992 349.93791 349.93791 232000 -10426.369 -10426.369 -10512.452 -10512.452 333.15106 333.15106 27175.082 27175.082 1649.4457 1649.4457 Loop time of 52.153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.487 hours/ns, 19.174 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.027 | 52.027 | 52.027 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025133 | 0.025133 | 0.025133 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089365 | 0.089365 | 0.089365 | 0.0 | 0.17 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720.0 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942504500023, Press = 0.465968139238399 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -10426.369 -10426.369 -10512.452 -10512.452 333.15106 333.15106 27175.082 27175.082 1649.4457 1649.4457 233000 -10426.487 -10426.487 -10513.652 -10513.652 337.33777 337.33777 27176.686 27176.686 1502.3859 1502.3859 Loop time of 51.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.361 hours/ns, 19.343 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 | 51.572 | 51.572 | 51.572 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 0.05 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.089195 | 0.089195 | 0.089195 | 0.0 | 0.17 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223776.0 ave 223776 max 223776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223776 Ave neighs/atom = 111.88800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944829194921, Press = 0.307477657455999 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -10426.487 -10426.487 -10513.652 -10513.652 337.33777 337.33777 27176.686 27176.686 1502.3859 1502.3859 234000 -10428.587 -10428.587 -10514.539 -10514.539 332.6442 332.6442 27185.218 27185.218 957.54221 957.54221 Loop time of 52.5753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.643 ns/day, 14.604 hours/ns, 19.020 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 | 52.449 | 52.449 | 52.449 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025361 | 0.025361 | 0.025361 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.089618 | 0.089618 | 0.089618 | 0.0 | 0.17 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794.0 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.89700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947018241516, Press = 0.209527242625652 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -10428.587 -10428.587 -10514.539 -10514.539 332.6442 332.6442 27185.218 27185.218 957.54221 957.54221 235000 -10424.305 -10424.305 -10512.493 -10512.493 341.29902 341.29902 27202.054 27202.054 111.73749 111.73749 Loop time of 52.0509 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.459 hours/ns, 19.212 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 | 51.925 | 51.925 | 51.925 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.089484 | 0.089484 | 0.089484 | 0.0 | 0.17 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223774.0 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223774 Ave neighs/atom = 111.88700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955759675095, Press = 0.206831938521811 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -10424.305 -10424.305 -10512.493 -10512.493 341.29902 341.29902 27202.054 27202.054 111.73749 111.73749 236000 -10429.732 -10429.732 -10515.508 -10515.508 331.96091 331.96091 27203.442 27203.442 -256.9611 -256.9611 Loop time of 51.6159 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.338 hours/ns, 19.374 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 | 51.49 | 51.49 | 51.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 0.05 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.088967 | 0.088967 | 0.088967 | 0.0 | 0.17 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223726.0 ave 223726 max 223726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223726 Ave neighs/atom = 111.86300 Neighbor list builds = 0 Dangerous builds = 0 27201.3052661959 LAMMPS calculation completed