LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61481 3.61481 3.61481 Created orthogonal box = (0 0 0) to (36.1481 36.1481 36.1481) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000360012 secs Initial system volume: 47234.3115910894 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13997.343 -13997.343 -14159.214 -14159.214 313.15 313.15 47234.312 47234.312 3660.4286 3660.4286 1000 -13818.76 -13818.76 -13994.44 -13994.44 339.86539 339.86539 47694.108 47694.108 -778.40558 -778.40558 Loop time of 120.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.460 hours/ns, 8.302 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.77 | 119.77 | 119.77 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20442 | 0.20442 | 0.20442 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.42015 | 0.42015 | 0.42015 | 0.0 | 0.35 Other | | 0.06479 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.832e+06 ave 1.832e+06 max 1.832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832000 Ave neighs/atom = 458 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13818.76 -13818.76 -13994.44 -13994.44 339.86539 339.86539 47694.108 47694.108 -778.40558 -778.40558 2000 -13835.405 -13835.405 -13994.544 -13994.544 307.86542 307.86542 47690.367 47690.367 -1376.059 -1376.059 Loop time of 126.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.119 hours/ns, 7.910 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.78 | 125.78 | 125.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16432 | 0.16432 | 0.16432 | 0.0 | 0.13 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.40196 | 0.40196 | 0.40196 | 0.0 | 0.32 Other | | 0.08464 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13903 ave 13903 max 13903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85444e+06 ave 1.85444e+06 max 1.85444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854442 Ave neighs/atom = 463.611 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13835.405 -13835.405 -13994.544 -13994.544 307.86542 307.86542 47690.367 47690.367 -1376.059 -1376.059 3000 -13827.253 -13827.253 -13992.126 -13992.126 318.95912 318.95912 47638.89 47638.89 406.46146 406.46146 Loop time of 110.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.589 hours/ns, 9.081 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.49 | 109.49 | 109.49 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26434 | 0.26434 | 0.26434 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30152 | 0.30152 | 0.30152 | 0.0 | 0.27 Other | | 0.06469 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13876 ave 13876 max 13876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85542e+06 ave 1.85542e+06 max 1.85542e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855418 Ave neighs/atom = 463.854 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13827.253 -13827.253 -13992.126 -13992.126 318.95912 318.95912 47638.89 47638.89 406.46146 406.46146 4000 -13833.071 -13833.071 -13994.362 -13994.362 312.02989 312.02989 47630.263 47630.263 380.11383 380.11383 Loop time of 93.0196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.839 hours/ns, 10.750 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.519 | 92.519 | 92.519 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26165 | 0.26165 | 0.26165 | 0.0 | 0.28 Other | | 0.06461 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13847 ave 13847 max 13847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8581e+06 ave 1.8581e+06 max 1.8581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858102 Ave neighs/atom = 464.526 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13833.071 -13833.071 -13994.362 -13994.362 312.02989 312.02989 47630.263 47630.263 380.11383 380.11383 5000 -13828 -13828 -13993.018 -13993.018 319.23764 319.23764 47640.444 47640.444 235.97195 235.97195 Loop time of 82.2128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.837 hours/ns, 12.164 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.741 | 81.741 | 81.741 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12445 | 0.12445 | 0.12445 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30292 | 0.30292 | 0.30292 | 0.0 | 0.37 Other | | 0.04481 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13877 ave 13877 max 13877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85842e+06 ave 1.85842e+06 max 1.85842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858418 Ave neighs/atom = 464.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.037435862199, Press = 505.029304933251 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13828 -13828 -13993.018 -13993.018 319.23764 319.23764 47640.444 47640.444 235.97195 235.97195 6000 -13832.444 -13832.444 -13995.567 -13995.567 315.57271 315.57271 47712.878 47712.878 -1763.3213 -1763.3213 Loop time of 90.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.148 hours/ns, 11.046 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.022 | 90.022 | 90.022 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35358 | 0.35358 | 0.35358 | 0.0 | 0.39 Other | | 0.02424 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13855 ave 13855 max 13855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85776e+06 ave 1.85776e+06 max 1.85776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857758 Ave neighs/atom = 464.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408577686331, Press = 53.500669310909 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.444 -13832.444 -13995.567 -13995.567 315.57271 315.57271 47712.878 47712.878 -1763.3213 -1763.3213 7000 -13828.588 -13828.588 -13995.598 -13995.598 323.09217 323.09217 47720.424 47720.424 -2107.5077 -2107.5077 Loop time of 91.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.551 hours/ns, 10.871 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.493 | 91.493 | 91.493 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32368 | 0.32368 | 0.32368 | 0.0 | 0.35 Other | | 0.02433 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13893 ave 13893 max 13893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85391e+06 ave 1.85391e+06 max 1.85391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1853910 Ave neighs/atom = 463.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.061380956666, Press = -7.47639618786753 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13828.588 -13828.588 -13995.598 -13995.598 323.09217 323.09217 47720.424 47720.424 -2107.5077 -2107.5077 8000 -13830.23 -13830.23 -13995.988 -13995.988 320.67055 320.67055 47627.493 47627.493 460.00977 460.00977 Loop time of 76.8953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.360 hours/ns, 13.005 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.465 | 76.465 | 76.465 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28303 | 0.28303 | 0.28303 | 0.0 | 0.37 Other | | 0.02415 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13859 ave 13859 max 13859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85446e+06 ave 1.85446e+06 max 1.85446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854464 Ave neighs/atom = 463.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459861665007, Press = -3.31185726069619 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13830.23 -13830.23 -13995.988 -13995.988 320.67055 320.67055 47627.493 47627.493 460.00977 460.00977 9000 -13829.855 -13829.855 -13993.15 -13993.15 315.90561 315.90561 47613.734 47613.734 993.47081 993.47081 Loop time of 85.2784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.688 hours/ns, 11.726 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.853 | 84.853 | 84.853 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2601 | 0.2601 | 0.2601 | 0.0 | 0.30 Other | | 0.0238 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13874 ave 13874 max 13874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85854e+06 ave 1.85854e+06 max 1.85854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858538 Ave neighs/atom = 464.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383861162472, Press = 9.374775052458 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13829.855 -13829.855 -13993.15 -13993.15 315.90561 315.90561 47613.734 47613.734 993.47081 993.47081 10000 -13829.486 -13829.486 -13992.394 -13992.394 315.15562 315.15562 47650.036 47650.036 -121.05803 -121.05803 Loop time of 91.3481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.374 hours/ns, 10.947 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.84 | 90.84 | 90.84 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26177 | 0.26177 | 0.26177 | 0.0 | 0.29 Other | | 0.08407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13813 ave 13813 max 13813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85932e+06 ave 1.85932e+06 max 1.85932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859324 Ave neighs/atom = 464.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192187101575, Press = 7.13916517806128 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13829.486 -13829.486 -13992.394 -13992.394 315.15562 315.15562 47650.036 47650.036 -121.05803 -121.05803 11000 -13838.87 -13838.87 -13999.751 -13999.751 311.2349 311.2349 47637.347 47637.347 -85.292338 -85.292338 Loop time of 90.7439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.207 hours/ns, 11.020 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.103 | 90.103 | 90.103 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42132 | 0.42132 | 0.42132 | 0.0 | 0.46 Other | | 0.06383 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85866e+06 ave 1.85866e+06 max 1.85866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858660 Ave neighs/atom = 464.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989893178773, Press = 4.13226908915136 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13838.87 -13838.87 -13999.751 -13999.751 311.2349 311.2349 47637.347 47637.347 -85.292338 -85.292338 12000 -13828.46 -13828.46 -13992.735 -13992.735 317.80112 317.80112 47675.66 47675.66 -614.94924 -614.94924 Loop time of 90.7547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.210 hours/ns, 11.019 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.145 | 90.145 | 90.145 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1439 | 0.1439 | 0.1439 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36147 | 0.36147 | 0.36147 | 0.0 | 0.40 Other | | 0.1039 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13859 ave 13859 max 13859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85735e+06 ave 1.85735e+06 max 1.85735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857354 Ave neighs/atom = 464.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750710008464, Press = 3.22109576487891 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13828.46 -13828.46 -13992.735 -13992.735 317.80112 317.80112 47675.66 47675.66 -614.94924 -614.94924 13000 -13832.242 -13832.242 -13993.93 -13993.93 312.79546 312.79546 47671.843 47671.843 -698.97064 -698.97064 Loop time of 87.8853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.413 hours/ns, 11.378 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.351 | 87.351 | 87.351 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34044 | 0.34044 | 0.34044 | 0.0 | 0.39 Other | | 0.04401 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13864 ave 13864 max 13864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85625e+06 ave 1.85625e+06 max 1.85625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856250 Ave neighs/atom = 464.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708565571505, Press = -1.45686792702221 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13832.242 -13832.242 -13993.93 -13993.93 312.79546 312.79546 47671.843 47671.843 -698.97064 -698.97064 14000 -13831.429 -13831.429 -13992.708 -13992.708 312.00441 312.00441 47596.562 47596.562 1282.8808 1282.8808 Loop time of 97.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.947 hours/ns, 10.308 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.545 | 96.545 | 96.545 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14076 | 0.14076 | 0.14076 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29904 | 0.29904 | 0.29904 | 0.0 | 0.31 Other | | 0.02369 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13862 ave 13862 max 13862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85699e+06 ave 1.85699e+06 max 1.85699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856994 Ave neighs/atom = 464.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92058106592, Press = -2.19220956165795 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13831.429 -13831.429 -13992.708 -13992.708 312.00441 312.00441 47596.562 47596.562 1282.8808 1282.8808 15000 -13830.095 -13830.095 -13992.25 -13992.25 313.7011 313.7011 47600.131 47600.131 1285.4246 1285.4246 Loop time of 98.0603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.239 hours/ns, 10.198 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.299 | 97.299 | 97.299 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26127 | 0.26127 | 0.26127 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41188 | 0.41188 | 0.41188 | 0.0 | 0.42 Other | | 0.08851 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13894 ave 13894 max 13894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86135e+06 ave 1.86135e+06 max 1.86135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861346 Ave neighs/atom = 465.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925686513424, Press = 5.27311596518474 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13830.095 -13830.095 -13992.25 -13992.25 313.7011 313.7011 47600.131 47600.131 1285.4246 1285.4246 16000 -13829.337 -13829.337 -13991.533 -13991.533 313.77953 313.77953 47679.549 47679.549 -745.17569 -745.17569 Loop time of 107.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.975 hours/ns, 9.267 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.28 | 107.28 | 107.28 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39297 | 0.39297 | 0.39297 | 0.0 | 0.36 Other | | 0.08381 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13869 ave 13869 max 13869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86119e+06 ave 1.86119e+06 max 1.86119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861186 Ave neighs/atom = 465.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970677982529, Press = 5.09770549106408 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13829.337 -13829.337 -13991.533 -13991.533 313.77953 313.77953 47679.549 47679.549 -745.17569 -745.17569 17000 -13827.84 -13827.84 -13991.926 -13991.926 317.4369 317.4369 47679.681 47679.681 -720.41707 -720.41707 Loop time of 114.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.929 hours/ns, 8.700 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.24 | 114.24 | 114.24 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18006 | 0.18006 | 0.18006 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43834 | 0.43834 | 0.43834 | 0.0 | 0.38 Other | | 0.08352 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13837 ave 13837 max 13837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85665e+06 ave 1.85665e+06 max 1.85665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856650 Ave neighs/atom = 464.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900638586205, Press = 0.891717660904291 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13827.84 -13827.84 -13991.926 -13991.926 317.4369 317.4369 47679.681 47679.681 -720.41707 -720.41707 18000 -13833.586 -13833.586 -13993.59 -13993.59 309.53827 309.53827 47639.352 47639.352 -7.2483278 -7.2483278 Loop time of 118.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.804 hours/ns, 8.468 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.49 | 117.49 | 117.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24029 | 0.24029 | 0.24029 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31902 | 0.31902 | 0.31902 | 0.0 | 0.27 Other | | 0.04377 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13853 ave 13853 max 13853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85627e+06 ave 1.85627e+06 max 1.85627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856272 Ave neighs/atom = 464.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858069945143, Press = 0.272689576769228 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13833.586 -13833.586 -13993.59 -13993.59 309.53827 309.53827 47639.352 47639.352 -7.2483278 -7.2483278 19000 -13831.098 -13831.098 -13991.035 -13991.035 309.40906 309.40906 47615.177 47615.177 881.83638 881.83638 Loop time of 113.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.485 hours/ns, 8.823 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.85 | 112.85 | 112.85 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31881 | 0.31881 | 0.31881 | 0.0 | 0.28 Other | | 0.04382 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13880 ave 13880 max 13880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85937e+06 ave 1.85937e+06 max 1.85937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859370 Ave neighs/atom = 464.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.792842684052, Press = 1.47543415512822 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13831.098 -13831.098 -13991.035 -13991.035 309.40906 309.40906 47615.177 47615.177 881.83638 881.83638 20000 -13834.032 -13834.032 -13994.803 -13994.803 311.02282 311.02282 47631.95 47631.95 351.88175 351.88175 Loop time of 111.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.053 hours/ns, 8.945 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.21 | 111.21 | 111.21 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.09 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.39792 | 0.39792 | 0.39792 | 0.0 | 0.36 Other | | 0.0837 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13844 ave 13844 max 13844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86059e+06 ave 1.86059e+06 max 1.86059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860590 Ave neighs/atom = 465.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742839735567, Press = 3.61124948101007 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13834.032 -13834.032 -13994.803 -13994.803 311.02282 311.02282 47631.95 47631.95 351.88175 351.88175 21000 -13830.681 -13830.681 -13993.1 -13993.1 314.2121 314.2121 47727.87 47727.87 -2213.0866 -2213.0866 Loop time of 114.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.837 hours/ns, 8.725 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114 | 114 | 114 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23037 | 0.23037 | 0.23037 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33637 | 0.33637 | 0.33637 | 0.0 | 0.29 Other | | 0.04384 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85874e+06 ave 1.85874e+06 max 1.85874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858742 Ave neighs/atom = 464.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762789638898, Press = 3.53503719921355 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13830.681 -13830.681 -13993.1 -13993.1 314.2121 314.2121 47727.87 47727.87 -2213.0866 -2213.0866 22000 -13823.204 -13823.204 -13986.604 -13986.604 316.10928 316.10928 47718.301 47718.301 -1489.7494 -1489.7494 Loop time of 113.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.391 hours/ns, 8.849 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.49 | 112.49 | 112.49 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17361 | 0.17361 | 0.17361 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32351 | 0.32351 | 0.32351 | 0.0 | 0.29 Other | | 0.02409 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13823 ave 13823 max 13823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85458e+06 ave 1.85458e+06 max 1.85458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854580 Ave neighs/atom = 463.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886408706361, Press = -2.17605274207372 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13823.204 -13823.204 -13986.604 -13986.604 316.10928 316.10928 47718.301 47718.301 -1489.7494 -1489.7494 23000 -13832.135 -13832.135 -13995.237 -13995.237 315.5312 315.5312 47616.235 47616.235 832.17138 832.17138 Loop time of 111.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.924 hours/ns, 8.982 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.7 | 110.7 | 110.7 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20548 | 0.20548 | 0.20548 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38089 | 0.38089 | 0.38089 | 0.0 | 0.34 Other | | 0.04392 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13807 ave 13807 max 13807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85518e+06 ave 1.85518e+06 max 1.85518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855184 Ave neighs/atom = 463.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965355761385, Press = 0.233658891518532 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13832.135 -13832.135 -13995.237 -13995.237 315.5312 315.5312 47616.235 47616.235 832.17138 832.17138 24000 -13828.551 -13828.551 -13992.918 -13992.918 317.97833 317.97833 47628.364 47628.364 529.1196 529.1196 Loop time of 106.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.455 hours/ns, 9.431 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.46 | 105.46 | 105.46 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19067 | 0.19067 | 0.19067 | 0.0 | 0.18 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.29733 | 0.29733 | 0.29733 | 0.0 | 0.28 Other | | 0.09376 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13861 ave 13861 max 13861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8594e+06 ave 1.8594e+06 max 1.8594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859396 Ave neighs/atom = 464.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.062395552803, Press = 2.18324598945879 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13828.551 -13828.551 -13992.918 -13992.918 317.97833 317.97833 47628.364 47628.364 529.1196 529.1196 25000 -13831.996 -13831.996 -13993.5 -13993.5 312.44029 312.44029 47653.701 47653.701 -259.42422 -259.42422 Loop time of 108.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.020 hours/ns, 9.253 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.47 | 107.47 | 107.47 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30065 | 0.30065 | 0.30065 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25825 | 0.25825 | 0.25825 | 0.0 | 0.24 Other | | 0.04373 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13872 ave 13872 max 13872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86006e+06 ave 1.86006e+06 max 1.86006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860060 Ave neighs/atom = 465.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.157551994651, Press = 2.55598170750794 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13831.996 -13831.996 -13993.5 -13993.5 312.44029 312.44029 47653.701 47653.701 -259.42422 -259.42422 26000 -13827.001 -13827.001 -13988.346 -13988.346 312.13437 312.13437 47708.932 47708.932 -1407.8605 -1407.8605 Loop time of 109.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.404 hours/ns, 9.136 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.69 | 108.69 | 108.69 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28239 | 0.28239 | 0.28239 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41821 | 0.41821 | 0.41821 | 0.0 | 0.38 Other | | 0.06372 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13855 ave 13855 max 13855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85809e+06 ave 1.85809e+06 max 1.85809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858088 Ave neighs/atom = 464.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194808731432, Press = 0.496311455851291 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13827.001 -13827.001 -13988.346 -13988.346 312.13437 312.13437 47708.932 47708.932 -1407.8605 -1407.8605 27000 -13830.121 -13830.121 -13992.645 -13992.645 314.41448 314.41448 47652.226 47652.226 -116.71714 -116.71714 Loop time of 107.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.795 hours/ns, 9.323 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.52 | 106.52 | 106.52 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25523 | 0.25523 | 0.25523 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43898 | 0.43898 | 0.43898 | 0.0 | 0.41 Other | | 0.05384 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13832 ave 13832 max 13832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85563e+06 ave 1.85563e+06 max 1.85563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855626 Ave neighs/atom = 463.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177343212369, Press = -2.14727714708891 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13830.121 -13830.121 -13992.645 -13992.645 314.41448 314.41448 47652.226 47652.226 -116.71714 -116.71714 28000 -13825.289 -13825.289 -13987.522 -13987.522 313.84917 313.84917 47536.985 47536.985 3440.3208 3440.3208 Loop time of 103.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.860 hours/ns, 9.625 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.47 | 103.47 | 103.47 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25823 | 0.25823 | 0.25823 | 0.0 | 0.25 Other | | 0.04388 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13809 ave 13809 max 13809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85874e+06 ave 1.85874e+06 max 1.85874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858738 Ave neighs/atom = 464.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205920134964, Press = 0.732599763729369 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13825.289 -13825.289 -13987.522 -13987.522 313.84917 313.84917 47536.985 47536.985 3440.3208 3440.3208 29000 -13833.416 -13833.416 -13995.917 -13995.917 314.36896 314.36896 47629.659 47629.659 366.60035 366.60035 Loop time of 105.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.419 hours/ns, 9.442 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.25 | 105.25 | 105.25 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.50911 | 0.50911 | 0.50911 | 0.0 | 0.48 Other | | 0.0237 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13902 ave 13902 max 13902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86426e+06 ave 1.86426e+06 max 1.86426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1864256 Ave neighs/atom = 466.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.281650879975, Press = 2.67655332293137 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13833.416 -13833.416 -13995.917 -13995.917 314.36896 314.36896 47629.659 47629.659 366.60035 366.60035 30000 -13830.191 -13830.191 -13992.038 -13992.038 313.10375 313.10375 47678.638 47678.638 -751.60473 -751.60473 Loop time of 94.9608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.378 hours/ns, 10.531 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.399 | 94.399 | 94.399 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2985 | 0.2985 | 0.2985 | 0.0 | 0.31 Other | | 0.1013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13892 ave 13892 max 13892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85881e+06 ave 1.85881e+06 max 1.85881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858806 Ave neighs/atom = 464.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.20191110329, Press = 1.60298321005015 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13830.191 -13830.191 -13992.038 -13992.038 313.10375 313.10375 47678.638 47678.638 -751.60473 -751.60473 31000 -13831.774 -13831.774 -13994.843 -13994.843 315.46754 315.46754 47666.923 47666.923 -519.36189 -519.36189 Loop time of 89.6385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.900 hours/ns, 11.156 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.173 | 89.173 | 89.173 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26137 | 0.26137 | 0.26137 | 0.0 | 0.29 Other | | 0.04349 | | Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13826 ave 13826 max 13826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85624e+06 ave 1.85624e+06 max 1.85624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856242 Ave neighs/atom = 464.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466615298661, Press = 0.753077541217937 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13810.783 -13810.783 -13982.079 -13982.079 331.38277 331.38277 47761.586 47761.586 -2309.7008 -2309.7008 32000 -13806.948 -13806.948 -13977.969 -13977.969 330.85137 330.85137 47762.922 47762.922 -1993.9829 -1993.9829 Loop time of 92.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.762 hours/ns, 10.783 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.262 | 92.262 | 92.262 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27734 | 0.27734 | 0.27734 | 0.0 | 0.30 Other | | 0.04342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13797 ave 13797 max 13797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85384e+06 ave 1.85384e+06 max 1.85384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1853842 Ave neighs/atom = 463.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.479502158795, Press = 0.235138949153487 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13806.948 -13806.948 -13977.969 -13977.969 330.85137 330.85137 47762.922 47762.922 -1993.9829 -1993.9829 33000 -13805.85 -13805.85 -13977.827 -13977.827 332.70165 332.70165 47731.391 47731.391 -1107.3156 -1107.3156 Loop time of 92.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.587 hours/ns, 10.856 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.754 | 91.754 | 91.754 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13862 | 0.13862 | 0.13862 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19772 | 0.19772 | 0.19772 | 0.0 | 0.21 Other | | 0.02338 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13749 ave 13749 max 13749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85386e+06 ave 1.85386e+06 max 1.85386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1853862 Ave neighs/atom = 463.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.515676048515, Press = -0.0552645711197405 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13805.85 -13805.85 -13977.827 -13977.827 332.70165 332.70165 47731.391 47731.391 -1107.3156 -1107.3156 34000 -13811.055 -13811.055 -13982.42 -13982.42 331.5184 331.5184 47701.674 47701.674 -645.50704 -645.50704 Loop time of 94.2548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.182 hours/ns, 10.610 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.644 | 93.644 | 93.644 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37817 | 0.37817 | 0.37817 | 0.0 | 0.40 Other | | 0.07358 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13823 ave 13823 max 13823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85594e+06 ave 1.85594e+06 max 1.85594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855942 Ave neighs/atom = 463.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491909511168, Press = -0.567746577263938 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13811.055 -13811.055 -13982.42 -13982.42 331.5184 331.5184 47701.674 47701.674 -645.50704 -645.50704 35000 -13807.226 -13807.226 -13981.099 -13981.099 336.36967 336.36967 47682.314 47682.314 41.265802 41.265802 Loop time of 94.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.175 hours/ns, 10.612 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.677 | 93.677 | 93.677 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14391 | 0.14391 | 0.14391 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33695 | 0.33695 | 0.33695 | 0.0 | 0.36 Other | | 0.07351 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13835 ave 13835 max 13835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85658e+06 ave 1.85658e+06 max 1.85658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856580 Ave neighs/atom = 464.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499284389579, Press = 0.0337851213505426 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13807.226 -13807.226 -13981.099 -13981.099 336.36967 336.36967 47682.314 47682.314 41.265802 41.265802 36000 -13814.541 -13814.541 -13983.732 -13983.732 327.31115 327.31115 47665.338 47665.338 272.88791 272.88791 Loop time of 90.5948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.165 hours/ns, 11.038 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.072 | 90.072 | 90.072 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17023 | 0.17023 | 0.17023 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25709 | 0.25709 | 0.25709 | 0.0 | 0.28 Other | | 0.09577 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13855 ave 13855 max 13855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.858e+06 ave 1.858e+06 max 1.858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858000 Ave neighs/atom = 464.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447228769816, Press = 0.346127294406461 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13814.541 -13814.541 -13983.732 -13983.732 327.31115 327.31115 47665.338 47665.338 272.88791 272.88791 37000 -13808.685 -13808.685 -13981.304 -13981.304 333.94339 333.94339 47691.857 47691.857 -287.20722 -287.20722 Loop time of 88.1877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.497 hours/ns, 11.339 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.651 | 87.651 | 87.651 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37278 | 0.37278 | 0.37278 | 0.0 | 0.42 Other | | 0.02442 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85846e+06 ave 1.85846e+06 max 1.85846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858464 Ave neighs/atom = 464.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461492358837, Press = 0.606424533601851 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13808.685 -13808.685 -13981.304 -13981.304 333.94339 333.94339 47691.857 47691.857 -287.20722 -287.20722 38000 -13807.496 -13807.496 -13979.4 -13979.4 332.55993 332.55993 47704.242 47704.242 -499.76579 -499.76579 Loop time of 89.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.938 hours/ns, 11.139 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.35 | 89.35 | 89.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2807 | 0.2807 | 0.2807 | 0.0 | 0.31 Other | | 0.02328 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13828 ave 13828 max 13828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85682e+06 ave 1.85682e+06 max 1.85682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856824 Ave neighs/atom = 464.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.463296484864, Press = 0.721662251501606 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13807.496 -13807.496 -13979.4 -13979.4 332.55993 332.55993 47704.242 47704.242 -499.76579 -499.76579 39000 -13811.887 -13811.887 -13982.926 -13982.926 330.88507 330.88507 47700.907 47700.907 -547.3273 -547.3273 Loop time of 100.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.048 hours/ns, 9.904 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.46 | 100.46 | 100.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13951 | 0.13951 | 0.13951 | 0.0 | 0.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34813 | 0.34813 | 0.34813 | 0.0 | 0.34 Other | | 0.02347 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13815 ave 13815 max 13815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8566e+06 ave 1.8566e+06 max 1.8566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856600 Ave neighs/atom = 464.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.516524700606, Press = 0.615592872347409 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13811.887 -13811.887 -13982.926 -13982.926 330.88507 330.88507 47700.907 47700.907 -547.3273 -547.3273 40000 -13807.84 -13807.84 -13982.119 -13982.119 337.15333 337.15333 47720.011 47720.011 -948.97645 -948.97645 Loop time of 97.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.004 hours/ns, 10.287 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.632 | 96.632 | 96.632 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39798 | 0.39798 | 0.39798 | 0.0 | 0.41 Other | | 0.04337 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13837 ave 13837 max 13837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8564e+06 ave 1.8564e+06 max 1.8564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856404 Ave neighs/atom = 464.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50438456785, Press = 0.465626353534948 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13807.84 -13807.84 -13982.119 -13982.119 337.15333 337.15333 47720.011 47720.011 -948.97645 -948.97645 41000 -13811.356 -13811.356 -13980.367 -13980.367 326.96208 326.96208 47724.774 47724.774 -1046.5511 -1046.5511 Loop time of 91.4792 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.411 hours/ns, 10.931 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.005 | 91.005 | 91.005 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.13 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.33021 | 0.33021 | 0.33021 | 0.0 | 0.36 Other | | 0.02349 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13840 ave 13840 max 13840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85526e+06 ave 1.85526e+06 max 1.85526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855258 Ave neighs/atom = 463.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425597217741, Press = 0.519984182164978 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13811.356 -13811.356 -13980.367 -13980.367 326.96208 326.96208 47724.774 47724.774 -1046.5511 -1046.5511 42000 -13811.015 -13811.015 -13984.479 -13984.479 335.57817 335.57817 47733.349 47733.349 -1491.8829 -1491.8829 Loop time of 86.1841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.940 hours/ns, 11.603 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.704 | 85.704 | 85.704 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1445 | 0.1445 | 0.1445 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29179 | 0.29179 | 0.29179 | 0.0 | 0.34 Other | | 0.04363 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13828 ave 13828 max 13828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85512e+06 ave 1.85512e+06 max 1.85512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855116 Ave neighs/atom = 463.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41256573253, Press = 0.189810704899986 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13811.015 -13811.015 -13984.479 -13984.479 335.57817 335.57817 47733.349 47733.349 -1491.8829 -1491.8829 43000 -13808.114 -13808.114 -13979.853 -13979.853 332.24102 332.24102 47749.882 47749.882 -1668.1021 -1668.1021 Loop time of 84.4072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.446 hours/ns, 11.847 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.005 | 84.005 | 84.005 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099531 | 0.099531 | 0.099531 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23934 | 0.23934 | 0.23934 | 0.0 | 0.28 Other | | 0.0636 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13830 ave 13830 max 13830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85465e+06 ave 1.85465e+06 max 1.85465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854652 Ave neighs/atom = 463.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389786892038, Press = -0.387146536615538 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13808.114 -13808.114 -13979.853 -13979.853 332.24102 332.24102 47749.882 47749.882 -1668.1021 -1668.1021 44000 -13814.051 -13814.051 -13984.052 -13984.052 328.8792 328.8792 47727.108 47727.108 -1342.0277 -1342.0277 Loop time of 84.9218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.589 hours/ns, 11.776 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.402 | 84.402 | 84.402 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27415 | 0.27415 | 0.27415 | 0.0 | 0.32 Other | | 0.1038 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13789 ave 13789 max 13789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85402e+06 ave 1.85402e+06 max 1.85402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854022 Ave neighs/atom = 463.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.354640331935, Press = -0.92714865030729 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13814.051 -13814.051 -13984.052 -13984.052 328.8792 328.8792 47727.108 47727.108 -1342.0277 -1342.0277 45000 -13806.209 -13806.209 -13979.828 -13979.828 335.87645 335.87645 47715.839 47715.839 -821.08231 -821.08231 Loop time of 94.8431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.345 hours/ns, 10.544 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.383 | 94.383 | 94.383 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1998 | 0.1998 | 0.1998 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21863 | 0.21863 | 0.21863 | 0.0 | 0.23 Other | | 0.04186 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13827 ave 13827 max 13827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85493e+06 ave 1.85493e+06 max 1.85493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854926 Ave neighs/atom = 463.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349954553062, Press = -0.772928818453278 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13806.209 -13806.209 -13979.828 -13979.828 335.87645 335.87645 47715.839 47715.839 -821.08231 -821.08231 46000 -13811.684 -13811.684 -13978.344 -13978.344 322.41647 322.41647 47687.114 47687.114 -48.439637 -48.439637 Loop time of 93.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.111 hours/ns, 10.638 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.537 | 93.537 | 93.537 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28826 | 0.28826 | 0.28826 | 0.0 | 0.31 Other | | 0.0238 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13826 ave 13826 max 13826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85641e+06 ave 1.85641e+06 max 1.85641e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856414 Ave neighs/atom = 464.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.374718769783, Press = -0.562483490012271 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13811.684 -13811.684 -13978.344 -13978.344 322.41647 322.41647 47687.114 47687.114 -48.439637 -48.439637 47000 -13801.785 -13801.785 -13979.245 -13979.245 343.30878 343.30878 47688.217 47688.217 53.488027 53.488027 Loop time of 90.1576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.044 hours/ns, 11.092 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.546 | 89.546 | 89.546 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24998 | 0.24998 | 0.24998 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31817 | 0.31817 | 0.31817 | 0.0 | 0.35 Other | | 0.04353 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13835 ave 13835 max 13835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85767e+06 ave 1.85767e+06 max 1.85767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857672 Ave neighs/atom = 464.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406225986851, Press = -0.831714359962975 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13801.785 -13801.785 -13979.245 -13979.245 343.30878 343.30878 47688.217 47688.217 53.488027 53.488027 48000 -13810.124 -13810.124 -13982.552 -13982.552 333.57401 333.57401 47597.75 47597.75 2279.8638 2279.8638 Loop time of 87.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.351 hours/ns, 11.407 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.125 | 87.125 | 87.125 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31687 | 0.31687 | 0.31687 | 0.0 | 0.36 Other | | 0.06361 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13802 ave 13802 max 13802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85749e+06 ave 1.85749e+06 max 1.85749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857494 Ave neighs/atom = 464.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410515325834, Press = -1.77188635427869 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13810.124 -13810.124 -13982.552 -13982.552 333.57401 333.57401 47597.75 47597.75 2279.8638 2279.8638 49000 -13809.315 -13809.315 -13985.403 -13985.403 340.65387 340.65387 47616.76 47616.76 1638.3767 1638.3767 Loop time of 80.6787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.411 hours/ns, 12.395 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.068 | 80.068 | 80.068 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42788 | 0.42788 | 0.42788 | 0.0 | 0.53 Other | | 0.06327 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13889 ave 13889 max 13889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8619e+06 ave 1.8619e+06 max 1.8619e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861898 Ave neighs/atom = 465.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407653580755, Press = -0.721764081433031 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13809.315 -13809.315 -13985.403 -13985.403 340.65387 340.65387 47616.76 47616.76 1638.3767 1638.3767 50000 -13806.119 -13806.119 -13977.28 -13977.28 331.12207 331.12207 47640.636 47640.636 1447.9932 1447.9932 Loop time of 83.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.180 hours/ns, 11.983 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.926 | 82.926 | 82.926 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20195 | 0.20195 | 0.20195 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27765 | 0.27765 | 0.27765 | 0.0 | 0.33 Other | | 0.04342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13842 ave 13842 max 13842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86025e+06 ave 1.86025e+06 max 1.86025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860254 Ave neighs/atom = 465.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388311150682, Press = 0.126257335473755 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13806.119 -13806.119 -13977.28 -13977.28 331.12207 331.12207 47640.636 47640.636 1447.9932 1447.9932 51000 -13811.221 -13811.221 -13983.482 -13983.482 333.24976 333.24976 47656.044 47656.044 641.94382 641.94382 Loop time of 75.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.932 hours/ns, 13.270 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.823 | 74.823 | 74.823 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20008 | 0.20008 | 0.20008 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30921 | 0.30921 | 0.30921 | 0.0 | 0.41 Other | | 0.0236 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86014e+06 ave 1.86014e+06 max 1.86014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860140 Ave neighs/atom = 465.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403516244575, Press = 0.425148784732327 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13811.221 -13811.221 -13983.482 -13983.482 333.24976 333.24976 47656.044 47656.044 641.94382 641.94382 52000 -13804.639 -13804.639 -13979.478 -13979.478 338.23803 338.23803 47659.378 47659.378 983.99284 983.99284 Loop time of 71.8784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.966 hours/ns, 13.912 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.438 | 71.438 | 71.438 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2782 | 0.2782 | 0.2782 | 0.0 | 0.39 Other | | 0.04333 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13880 ave 13880 max 13880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85895e+06 ave 1.85895e+06 max 1.85895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858946 Ave neighs/atom = 464.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432437992934, Press = 0.588257779248285 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13804.639 -13804.639 -13979.478 -13979.478 338.23803 338.23803 47659.378 47659.378 983.99284 983.99284 53000 -13809.827 -13809.827 -13982.835 -13982.835 334.69658 334.69658 47631.439 47631.439 1356.8676 1356.8676 Loop time of 70.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.518 hours/ns, 14.232 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.886 | 69.886 | 69.886 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098986 | 0.098986 | 0.098986 | 0.0 | 0.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.23687 | 0.23687 | 0.23687 | 0.0 | 0.34 Other | | 0.04314 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13799 ave 13799 max 13799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8586e+06 ave 1.8586e+06 max 1.8586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858604 Ave neighs/atom = 464.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45513122143, Press = 0.945702988054405 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13809.827 -13809.827 -13982.835 -13982.835 334.69658 334.69658 47631.439 47631.439 1356.8676 1356.8676 54000 -13807.12 -13807.12 -13981.863 -13981.863 338.05284 338.05284 47632.506 47632.506 1291.3244 1291.3244 Loop time of 72.8224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.228 hours/ns, 13.732 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.388 | 72.388 | 72.388 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099135 | 0.099135 | 0.099135 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27139 | 0.27139 | 0.27139 | 0.0 | 0.37 Other | | 0.06335 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13866 ave 13866 max 13866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86002e+06 ave 1.86002e+06 max 1.86002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860022 Ave neighs/atom = 465.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469943429511, Press = 1.50884127465196 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13807.12 -13807.12 -13981.863 -13981.863 338.05284 338.05284 47632.506 47632.506 1291.3244 1291.3244 55000 -13810.264 -13810.264 -13982.459 -13982.459 333.12287 333.12287 47650.812 47650.812 787.84233 787.84233 Loop time of 72.5462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.152 hours/ns, 13.784 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.097 | 72.097 | 72.097 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27891 | 0.27891 | 0.27891 | 0.0 | 0.38 Other | | 0.04355 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13840 ave 13840 max 13840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86121e+06 ave 1.86121e+06 max 1.86121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861210 Ave neighs/atom = 465.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.463508811947, Press = 1.43007542947695 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13810.264 -13810.264 -13982.459 -13982.459 333.12287 333.12287 47650.812 47650.812 787.84233 787.84233 56000 -13816.999 -13816.999 -13984.444 -13984.444 323.93386 323.93386 47663.507 47663.507 201.66759 201.66759 Loop time of 69.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.443 hours/ns, 14.286 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.643 | 69.643 | 69.643 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078937 | 0.078937 | 0.078937 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19823 | 0.19823 | 0.19823 | 0.0 | 0.28 Other | | 0.07631 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13864 ave 13864 max 13864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85946e+06 ave 1.85946e+06 max 1.85946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859460 Ave neighs/atom = 464.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457981568847, Press = 1.20611174062892 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13816.999 -13816.999 -13984.444 -13984.444 323.93386 323.93386 47663.507 47663.507 201.66759 201.66759 57000 -13808.391 -13808.391 -13978.666 -13978.666 329.40775 329.40775 47684.547 47684.547 129.86715 129.86715 Loop time of 62.9552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.488 hours/ns, 15.884 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.623 | 62.623 | 62.623 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20814 | 0.20814 | 0.20814 | 0.0 | 0.33 Other | | 0.0233 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13863 ave 13863 max 13863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85899e+06 ave 1.85899e+06 max 1.85899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858994 Ave neighs/atom = 464.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410492169603, Press = 0.845790037544712 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13808.391 -13808.391 -13978.666 -13978.666 329.40775 329.40775 47684.547 47684.547 129.86715 129.86715 58000 -13809.504 -13809.504 -13982.741 -13982.741 335.13921 335.13921 47680.975 47680.975 -122.54752 -122.54752 Loop time of 64.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.891 hours/ns, 15.526 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.125 | 64.125 | 64.125 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079078 | 0.079078 | 0.079078 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1787 | 0.1787 | 0.1787 | 0.0 | 0.28 Other | | 0.02325 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13845 ave 13845 max 13845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8579e+06 ave 1.8579e+06 max 1.8579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857896 Ave neighs/atom = 464.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395390412725, Press = 0.370545851959238 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13809.504 -13809.504 -13982.741 -13982.741 335.13921 335.13921 47680.975 47680.975 -122.54752 -122.54752 59000 -13815.382 -13815.382 -13984.816 -13984.816 327.78087 327.78087 47664.886 47664.886 171.62079 171.62079 Loop time of 66.0288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.341 hours/ns, 15.145 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.569 | 65.569 | 65.569 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23773 | 0.23773 | 0.23773 | 0.0 | 0.36 Other | | 0.06336 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13816 ave 13816 max 13816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85807e+06 ave 1.85807e+06 max 1.85807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858070 Ave neighs/atom = 464.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369086577036, Press = 0.2404816133204 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13815.382 -13815.382 -13984.816 -13984.816 327.78087 327.78087 47664.886 47664.886 171.62079 171.62079 60000 -13805.064 -13805.064 -13980.471 -13980.471 339.33595 339.33595 47680.838 47680.838 224.33365 224.33365 Loop time of 70.9569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.710 hours/ns, 14.093 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.574 | 70.574 | 70.574 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25936 | 0.25936 | 0.25936 | 0.0 | 0.37 Other | | 0.02355 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13849 ave 13849 max 13849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85854e+06 ave 1.85854e+06 max 1.85854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858544 Ave neighs/atom = 464.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.338227015281, Press = 0.249473527238012 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13805.064 -13805.064 -13980.471 -13980.471 339.33595 339.33595 47680.838 47680.838 224.33365 224.33365 61000 -13809.059 -13809.059 -13978.826 -13978.826 328.42682 328.42682 47669.288 47669.288 464.84543 464.84543 Loop time of 81.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.708 hours/ns, 12.233 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.241 | 81.241 | 81.241 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.17 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34206 | 0.34206 | 0.34206 | 0.0 | 0.42 Other | | 0.02402 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13823 ave 13823 max 13823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85763e+06 ave 1.85763e+06 max 1.85763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857634 Ave neighs/atom = 464.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370146995407, Press = 0.374447934312648 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13809.059 -13809.059 -13978.826 -13978.826 328.42682 328.42682 47669.288 47669.288 464.84543 464.84543 62000 -13807.241 -13807.241 -13976.222 -13976.222 326.90387 326.90387 47672.955 47672.955 536.82893 536.82893 Loop time of 73.712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.476 hours/ns, 13.566 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.285 | 73.285 | 73.285 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1413 | 0.1413 | 0.1413 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24188 | 0.24188 | 0.24188 | 0.0 | 0.33 Other | | 0.04404 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13838 ave 13838 max 13838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85822e+06 ave 1.85822e+06 max 1.85822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858222 Ave neighs/atom = 464.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359665815165, Press = 0.73087596497858 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13807.241 -13807.241 -13976.222 -13976.222 326.90387 326.90387 47672.955 47672.955 536.82893 536.82893 63000 -13808.123 -13808.123 -13980.264 -13980.264 333.01901 333.01901 47661.98 47661.98 698.02018 698.02018 Loop time of 71.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.792 hours/ns, 14.035 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.884 | 70.884 | 70.884 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.31 Other | | 0.02575 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13853 ave 13853 max 13853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85876e+06 ave 1.85876e+06 max 1.85876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858758 Ave neighs/atom = 464.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369987295406, Press = 0.991785611190843 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13808.123 -13808.123 -13980.264 -13980.264 333.01901 333.01901 47661.98 47661.98 698.02018 698.02018 64000 -13813.256 -13813.256 -13985.324 -13985.324 332.87645 332.87645 47683.028 47683.028 -249.6295 -249.6295 Loop time of 65.1603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.100 hours/ns, 15.347 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.851 | 64.851 | 64.851 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18329 | 0.18329 | 0.18329 | 0.0 | 0.28 Other | | 0.02429 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13838 ave 13838 max 13838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85889e+06 ave 1.85889e+06 max 1.85889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858892 Ave neighs/atom = 464.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358615620847, Press = 1.49322140101807 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13813.256 -13813.256 -13985.324 -13985.324 332.87645 332.87645 47683.028 47683.028 -249.6295 -249.6295 65000 -13808.283 -13808.283 -13981.491 -13981.491 335.08245 335.08245 47723.12 47723.12 -1050.7097 -1050.7097 Loop time of 63.6847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.690 hours/ns, 15.702 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.254 | 63.254 | 63.254 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.19 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.28466 | 0.28466 | 0.28466 | 0.0 | 0.45 Other | | 0.02423 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13825 ave 13825 max 13825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85725e+06 ave 1.85725e+06 max 1.85725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857254 Ave neighs/atom = 464.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377966931928, Press = 1.16179518096677 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13808.283 -13808.283 -13981.491 -13981.491 335.08245 335.08245 47723.12 47723.12 -1050.7097 -1050.7097 66000 -13809.873 -13809.873 -13982.212 -13982.212 333.40185 333.40185 47698.18 47698.18 -522.55099 -522.55099 Loop time of 63.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.751 hours/ns, 15.649 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.495 | 63.495 | 63.495 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.35 Other | | 0.02423 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85523e+06 ave 1.85523e+06 max 1.85523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855232 Ave neighs/atom = 463.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366614640758, Press = 0.509136903596705 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13809.873 -13809.873 -13982.212 -13982.212 333.40185 333.40185 47698.18 47698.18 -522.55099 -522.55099 67000 -13807.677 -13807.677 -13978.65 -13978.65 330.75955 330.75955 47703.923 47703.923 -377.39327 -377.39327 Loop time of 59.6433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.568 hours/ns, 16.766 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.294 | 59.294 | 59.294 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22209 | 0.22209 | 0.22209 | 0.0 | 0.37 Other | | 0.02434 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13862 ave 13862 max 13862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85674e+06 ave 1.85674e+06 max 1.85674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856738 Ave neighs/atom = 464.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368207742636, Press = 0.25068154776715 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13807.677 -13807.677 -13978.65 -13978.65 330.75955 330.75955 47703.923 47703.923 -377.39327 -377.39327 68000 -13806.204 -13806.204 -13982.629 -13982.629 341.30768 341.30768 47716.179 47716.179 -1003.1364 -1003.1364 Loop time of 54.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.241 hours/ns, 18.225 timesteps/s 83.7% 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 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20327 | 0.20327 | 0.20327 | 0.0 | 0.37 Other | | 0.04449 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13882 ave 13882 max 13882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85677e+06 ave 1.85677e+06 max 1.85677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856768 Ave neighs/atom = 464.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346281935138, Press = 0.341232946438552 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13806.204 -13806.204 -13982.629 -13982.629 341.30768 341.30768 47716.179 47716.179 -1003.1364 -1003.1364 69000 -13812.554 -13812.554 -13980.584 -13980.584 325.06518 325.06518 47714.177 47714.177 -848.7636 -848.7636 Loop time of 69.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.471 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.732 | 68.732 | 68.732 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099511 | 0.099511 | 0.099511 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2477 | 0.2477 | 0.2477 | 0.0 | 0.36 Other | | 0.0253 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13823 ave 13823 max 13823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85622e+06 ave 1.85622e+06 max 1.85622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856220 Ave neighs/atom = 464.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344256687442, Press = 0.222133927524442 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13812.554 -13812.554 -13980.584 -13980.584 325.06518 325.06518 47714.177 47714.177 -848.7636 -848.7636 70000 -13807.458 -13807.458 -13977.541 -13977.541 329.03758 329.03758 47741.08 47741.08 -1463.4573 -1463.4573 Loop time of 79.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.014 hours/ns, 12.618 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.826 | 78.826 | 78.826 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22974 | 0.22974 | 0.22974 | 0.0 | 0.29 Other | | 0.06591 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85577e+06 ave 1.85577e+06 max 1.85577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855766 Ave neighs/atom = 463.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36245661113, Press = -0.149611438731282 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13807.458 -13807.458 -13977.541 -13977.541 329.03758 329.03758 47741.08 47741.08 -1463.4573 -1463.4573 71000 -13809.849 -13809.849 -13980.316 -13980.316 329.78107 329.78107 47721.019 47721.019 -953.73973 -953.73973 Loop time of 71.698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.916 hours/ns, 13.947 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.347 | 71.347 | 71.347 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17823 | 0.17823 | 0.17823 | 0.0 | 0.25 Other | | 0.02554 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13793 ave 13793 max 13793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8561e+06 ave 1.8561e+06 max 1.8561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856104 Ave neighs/atom = 464.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360090656388, Press = -0.515337002734606 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13809.849 -13809.849 -13980.316 -13980.316 329.78107 329.78107 47721.019 47721.019 -953.73973 -953.73973 72000 -13805 -13805 -13979.507 -13979.507 337.59535 337.59535 47705.336 47705.336 -375.64795 -375.64795 Loop time of 76.5346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.260 hours/ns, 13.066 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.218 | 76.218 | 76.218 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085761 | 0.085761 | 0.085761 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.27 Other | | 0.02539 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13822 ave 13822 max 13822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85576e+06 ave 1.85576e+06 max 1.85576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855762 Ave neighs/atom = 463.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382653401478, Press = -0.625314337642085 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13805 -13805 -13979.507 -13979.507 337.59535 337.59535 47705.336 47705.336 -375.64795 -375.64795 73000 -13812.663 -13812.663 -13981.919 -13981.919 327.43727 327.43727 47665.034 47665.034 370.52252 370.52252 Loop time of 72.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.023 hours/ns, 13.873 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.634 | 71.634 | 71.634 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17598 | 0.17598 | 0.17598 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20746 | 0.20746 | 0.20746 | 0.0 | 0.29 Other | | 0.06554 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13864 ave 13864 max 13864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85622e+06 ave 1.85622e+06 max 1.85622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856218 Ave neighs/atom = 464.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36987319944, Press = -0.403909941132218 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13812.663 -13812.663 -13981.919 -13981.919 327.43727 327.43727 47665.034 47665.034 370.52252 370.52252 74000 -13807.46 -13807.46 -13981.616 -13981.616 336.91537 336.91537 47657.358 47657.358 642.36789 642.36789 Loop time of 71.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.771 hours/ns, 14.050 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.706 | 70.706 | 70.706 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28746 | 0.28746 | 0.28746 | 0.0 | 0.40 Other | | 0.02537 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13873 ave 13873 max 13873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8583e+06 ave 1.8583e+06 max 1.8583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858296 Ave neighs/atom = 464.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345224180136, Press = -0.298346868187047 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13807.46 -13807.46 -13981.616 -13981.616 336.91537 336.91537 47657.358 47657.358 642.36789 642.36789 75000 -13811.045 -13811.045 -13983.207 -13983.207 333.06035 333.06035 47649.742 47649.742 799.06385 799.06385 Loop time of 73.4823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.412 hours/ns, 13.609 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.002 | 73.002 | 73.002 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30755 | 0.30755 | 0.30755 | 0.0 | 0.42 Other | | 0.02545 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13836 ave 13836 max 13836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85927e+06 ave 1.85927e+06 max 1.85927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859274 Ave neighs/atom = 464.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356185669848, Press = 0.136399177703375 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13811.045 -13811.045 -13983.207 -13983.207 333.06035 333.06035 47649.742 47649.742 799.06385 799.06385 76000 -13805.803 -13805.803 -13977.452 -13977.452 332.06656 332.06656 47641.36 47641.36 1206.0209 1206.0209 Loop time of 87.7832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.384 hours/ns, 11.392 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.126 | 87.126 | 87.126 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2251 | 0.2251 | 0.2251 | 0.0 | 0.26 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38659 | 0.38659 | 0.38659 | 0.0 | 0.44 Other | | 0.04579 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13835 ave 13835 max 13835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85896e+06 ave 1.85896e+06 max 1.85896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858964 Ave neighs/atom = 464.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350035925676, Press = 0.245246749283897 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13805.803 -13805.803 -13977.452 -13977.452 332.06656 332.06656 47641.36 47641.36 1206.0209 1206.0209 77000 -13812.292 -13812.292 -13982.046 -13982.046 328.40003 328.40003 47614.455 47614.455 1790.7743 1790.7743 Loop time of 84.4376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.455 hours/ns, 11.843 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.998 | 83.998 | 83.998 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14448 | 0.14448 | 0.14448 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24628 | 0.24628 | 0.24628 | 0.0 | 0.29 Other | | 0.04901 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13808 ave 13808 max 13808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86051e+06 ave 1.86051e+06 max 1.86051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860514 Ave neighs/atom = 465.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361127444899, Press = 0.471135092388897 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13812.292 -13812.292 -13982.046 -13982.046 328.40003 328.40003 47614.455 47614.455 1790.7743 1790.7743 78000 -13809.596 -13809.596 -13982.335 -13982.335 334.17616 334.17616 47601.241 47601.241 2271.7909 2271.7909 Loop time of 83.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.129 hours/ns, 12.010 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.846 | 82.846 | 82.846 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24606 | 0.24606 | 0.24606 | 0.0 | 0.30 Other | | 0.025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13880 ave 13880 max 13880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86125e+06 ave 1.86125e+06 max 1.86125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861252 Ave neighs/atom = 465.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357414268116, Press = 0.874156696153723 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13809.596 -13809.596 -13982.335 -13982.335 334.17616 334.17616 47601.241 47601.241 2271.7909 2271.7909 79000 -13814.527 -13814.527 -13984.844 -13984.844 329.49051 329.49051 47634.687 47634.687 1000.0867 1000.0867 Loop time of 87.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.337 hours/ns, 11.414 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.055 | 87.055 | 87.055 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36671 | 0.36671 | 0.36671 | 0.0 | 0.42 Other | | 0.04536 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13865 ave 13865 max 13865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86126e+06 ave 1.86126e+06 max 1.86126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861262 Ave neighs/atom = 465.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.354623199767, Press = 0.665647828302145 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13814.527 -13814.527 -13984.844 -13984.844 329.49051 329.49051 47634.687 47634.687 1000.0867 1000.0867 80000 -13808.107 -13808.107 -13981.91 -13981.91 336.23422 336.23422 47682.5 47682.5 80.184328 80.184328 Loop time of 84.7074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.530 hours/ns, 11.805 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.211 | 84.211 | 84.211 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18502 | 0.18502 | 0.18502 | 0.0 | 0.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.26652 | 0.26652 | 0.26652 | 0.0 | 0.31 Other | | 0.04523 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13857 ave 13857 max 13857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86014e+06 ave 1.86014e+06 max 1.86014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860140 Ave neighs/atom = 465.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323187817541, Press = 0.509168655788155 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13808.107 -13808.107 -13981.91 -13981.91 336.23422 336.23422 47682.5 47682.5 80.184328 80.184328 81000 -13811.366 -13811.366 -13980.949 -13980.949 328.06947 328.06947 47696.37 47696.37 -335.2007 -335.2007 Loop time of 85.4922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.748 hours/ns, 11.697 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.977 | 84.977 | 84.977 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34543 | 0.34543 | 0.34543 | 0.0 | 0.40 Other | | 0.02524 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13816 ave 13816 max 13816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85733e+06 ave 1.85733e+06 max 1.85733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857326 Ave neighs/atom = 464.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314932814911, Press = 0.457097844104933 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13811.366 -13811.366 -13980.949 -13980.949 328.06947 328.06947 47696.37 47696.37 -335.2007 -335.2007 82000 -13806.965 -13806.965 -13981.154 -13981.154 336.97916 336.97916 47708.517 47708.517 -554.26083 -554.26083 Loop time of 71.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.990 hours/ns, 13.896 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.406 | 71.406 | 71.406 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38756 | 0.38756 | 0.38756 | 0.0 | 0.54 Other | | 0.04503 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13806 ave 13806 max 13806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85636e+06 ave 1.85636e+06 max 1.85636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856360 Ave neighs/atom = 464.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.304124078902, Press = 0.52831281295015 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13806.965 -13806.965 -13981.154 -13981.154 336.97916 336.97916 47708.517 47708.517 -554.26083 -554.26083 83000 -13805.683 -13805.683 -13977.583 -13977.583 332.55173 332.55173 47742.05 47742.05 -1402.7789 -1402.7789 Loop time of 68.9067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.141 hours/ns, 14.512 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.494 | 68.494 | 68.494 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2647 | 0.2647 | 0.2647 | 0.0 | 0.38 Other | | 0.02472 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13854 ave 13854 max 13854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85674e+06 ave 1.85674e+06 max 1.85674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856736 Ave neighs/atom = 464.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.297881857837, Press = 0.598450916340943 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13805.683 -13805.683 -13977.583 -13977.583 332.55173 332.55173 47742.05 47742.05 -1402.7789 -1402.7789 84000 -13811.958 -13811.958 -13980.415 -13980.415 325.89169 325.89169 47790.445 47790.445 -2966.5058 -2966.5058 Loop time of 57.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.989 hours/ns, 17.373 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 | 57.192 | 57.192 | 57.192 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24208 | 0.24208 | 0.24208 | 0.0 | 0.42 Other | | 0.02467 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85544e+06 ave 1.85544e+06 max 1.85544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855442 Ave neighs/atom = 463.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3117987409, Press = 0.57281721145444 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13811.958 -13811.958 -13980.415 -13980.415 325.89169 325.89169 47790.445 47790.445 -2966.5058 -2966.5058 85000 -13800.788 -13800.788 -13976.648 -13976.648 340.21473 340.21473 47751.435 47751.435 -1505.7983 -1505.7983 Loop time of 58.6669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.296 hours/ns, 17.045 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.328 | 58.328 | 58.328 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20247 | 0.20247 | 0.20247 | 0.0 | 0.35 Other | | 0.02432 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13821 ave 13821 max 13821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85186e+06 ave 1.85186e+06 max 1.85186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1851862 Ave neighs/atom = 462.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321265114629, Press = 0.327139729520896 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13800.788 -13800.788 -13976.648 -13976.648 340.21473 340.21473 47751.435 47751.435 -1505.7983 -1505.7983 86000 -13809.127 -13809.127 -13982.028 -13982.028 334.48977 334.48977 47707.087 47707.087 -819.86442 -819.86442 Loop time of 58.2048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.168 hours/ns, 17.181 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 | 57.877 | 57.877 | 57.877 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.28 Other | | 0.04438 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13790 ave 13790 max 13790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85475e+06 ave 1.85475e+06 max 1.85475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854750 Ave neighs/atom = 463.688 Neighbor list builds = 0 Dangerous builds = 0 47682.7454828118 LAMMPS calculation completed