LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 60115.200756225 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.201 60115.201 3059.7675 3059.7675 1000 -22727.237 -22727.237 -22905.516 -22905.516 344.89383 344.89383 60741.06 60741.06 -1796.6215 -1796.6215 Loop time of 63.028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.508 hours/ns, 15.866 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.698 | 62.698 | 62.698 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05933 | 0.05933 | 0.05933 | 0.0 | 0.09 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.25116 | 0.25116 | 0.25116 | 0.0 | 0.40 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22727.237 -22727.237 -22905.516 -22905.516 344.89383 344.89383 60741.06 60741.06 -1796.6215 -1796.6215 2000 -22735.815 -22735.815 -22907.923 -22907.923 332.95456 332.95456 60648.314 60648.314 515.99209 515.99209 Loop time of 68.9733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.159 hours/ns, 14.498 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.584 | 68.584 | 68.584 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.15 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.26625 | 0.26625 | 0.26625 | 0.0 | 0.39 Other | | 0.01949 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22735.815 -22735.815 -22907.923 -22907.923 332.95456 332.95456 60648.314 60648.314 515.99209 515.99209 3000 -22737.168 -22737.168 -22910.598 -22910.598 335.51325 335.51325 60663.091 60663.091 -116.91973 -116.91973 Loop time of 66.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.496 hours/ns, 15.018 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.283 | 66.283 | 66.283 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08964 | 0.08964 | 0.08964 | 0.0 | 0.13 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.1791 | 0.1791 | 0.1791 | 0.0 | 0.27 Other | | 0.03276 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311950.0 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22737.168 -22737.168 -22910.598 -22910.598 335.51325 335.51325 60663.091 60663.091 -116.91973 -116.91973 4000 -22731.129 -22731.129 -22904.971 -22904.971 336.30948 336.30948 60668.005 60668.005 185.68305 185.68305 Loop time of 66.4385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.455 hours/ns, 15.052 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.14 | 66.14 | 66.14 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039394 | 0.039394 | 0.039394 | 0.0 | 0.06 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.24036 | 0.24036 | 0.24036 | 0.0 | 0.36 Other | | 0.01903 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22731.129 -22731.129 -22904.971 -22904.971 336.30948 336.30948 60668.005 60668.005 185.68305 185.68305 5000 -22739.04 -22739.04 -22908.072 -22908.072 327.00331 327.00331 60662.931 60662.931 82.448927 82.448927 Loop time of 64.6107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.947 hours/ns, 15.477 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 | 64.238 | 64.238 | 64.238 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059476 | 0.059476 | 0.059476 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.27116 | 0.27116 | 0.27116 | 0.0 | 0.42 Other | | 0.04213 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.669121966302, Press = -144.201419216434 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22739.04 -22739.04 -22908.072 -22908.072 327.00331 327.00331 60662.931 60662.931 82.448927 82.448927 6000 -22731.871 -22731.871 -22905.809 -22905.809 336.4946 336.4946 60687.848 60687.848 -529.70543 -529.70543 Loop time of 64.0442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.790 hours/ns, 15.614 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.74 | 63.74 | 63.74 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039365 | 0.039365 | 0.039365 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.24582 | 0.24582 | 0.24582 | 0.0 | 0.38 Other | | 0.01908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905288297028, Press = 10.3933265763351 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22731.871 -22731.871 -22905.809 -22905.809 336.4946 336.4946 60687.848 60687.848 -529.70543 -529.70543 7000 -22738.584 -22738.584 -22906.355 -22906.355 324.56611 324.56611 60629.392 60629.392 1072.7001 1072.7001 Loop time of 65.5367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.205 hours/ns, 15.259 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 | 65.158 | 65.158 | 65.158 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 0.21 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.22423 | 0.22423 | 0.22423 | 0.0 | 0.34 Other | | 0.01904 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79033608566, Press = -18.8306339272459 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22738.584 -22738.584 -22906.355 -22906.355 324.56611 324.56611 60629.392 60629.392 1072.7001 1072.7001 8000 -22734.696 -22734.696 -22909.252 -22909.252 337.69037 337.69037 60730.062 60730.062 -1871.9672 -1871.9672 Loop time of 66.4296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.453 hours/ns, 15.054 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.002 | 66.002 | 66.002 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13314 | 0.13314 | 0.13314 | 0.0 | 0.20 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25544 | 0.25544 | 0.25544 | 0.0 | 0.38 Other | | 0.03895 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940373049174, Press = 10.2124863215709 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22734.696 -22734.696 -22909.252 -22909.252 337.69037 337.69037 60730.062 60730.062 -1871.9672 -1871.9672 9000 -22738.9 -22738.9 -22906.361 -22906.361 323.9654 323.9654 60607.118 60607.118 1646.7728 1646.7728 Loop time of 55.2138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.337 hours/ns, 18.111 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.978 | 54.978 | 54.978 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03917 | 0.03917 | 0.03917 | 0.0 | 0.07 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.178 | 0.178 | 0.178 | 0.0 | 0.32 Other | | 0.01905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925935636747, Press = -4.98167945585555 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22738.9 -22738.9 -22906.361 -22906.361 323.9654 323.9654 60607.118 60607.118 1646.7728 1646.7728 10000 -22732.48 -22732.48 -22905.026 -22905.026 333.80104 333.80104 60692.364 60692.364 -590.38289 -590.38289 Loop time of 57.2016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.889 hours/ns, 17.482 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.886 | 56.886 | 56.886 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070315 | 0.070315 | 0.070315 | 0.0 | 0.12 Output | 6.21e-05 | 6.21e-05 | 6.21e-05 | 0.0 | 0.00 Modify | 0.18604 | 0.18604 | 0.18604 | 0.0 | 0.33 Other | | 0.05894 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711073296553, Press = -2.27002786568148 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22732.48 -22732.48 -22905.026 -22905.026 333.80104 333.80104 60692.364 60692.364 -590.38289 -590.38289 11000 -22738.937 -22738.937 -22912.745 -22912.745 336.2425 336.2425 60642.178 60642.178 339.81184 339.81184 Loop time of 54.9102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.253 hours/ns, 18.212 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.647 | 54.647 | 54.647 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059728 | 0.059728 | 0.059728 | 0.0 | 0.11 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18471 | 0.18471 | 0.18471 | 0.0 | 0.34 Other | | 0.01892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.548813748466, Press = -0.219901151603653 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22738.937 -22738.937 -22912.745 -22912.745 336.2425 336.2425 60642.178 60642.178 339.81184 339.81184 12000 -22733.001 -22733.001 -22906.675 -22906.675 335.98399 335.98399 60680.023 60680.023 -329.57434 -329.57434 Loop time of 51.4705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.297 hours/ns, 19.429 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.197 | 51.197 | 51.197 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039066 | 0.039066 | 0.039066 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21592 | 0.21592 | 0.21592 | 0.0 | 0.42 Other | | 0.01863 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988.0 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.688605278515, Press = -1.79657880639109 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22733.001 -22733.001 -22906.675 -22906.675 335.98399 335.98399 60680.023 60680.023 -329.57434 -329.57434 13000 -22737.221 -22737.221 -22912.73 -22912.73 339.53506 339.53506 60634.102 60634.102 579.65927 579.65927 Loop time of 53.4926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.859 hours/ns, 18.694 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.246 | 53.246 | 53.246 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040853 | 0.040853 | 0.040853 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18713 | 0.18713 | 0.18713 | 0.0 | 0.35 Other | | 0.01897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734629134522, Press = 0.431450356607338 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22737.221 -22737.221 -22912.73 -22912.73 339.53506 339.53506 60634.102 60634.102 579.65927 579.65927 14000 -22726.801 -22726.801 -22902.253 -22902.253 339.42377 339.42377 60721.777 60721.777 -1181.9988 -1181.9988 Loop time of 51.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.232 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 | 51.713 | 51.713 | 51.713 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039393 | 0.039393 | 0.039393 | 0.0 | 0.08 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.22421 | 0.22421 | 0.22421 | 0.0 | 0.43 Other | | 0.01887 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946562554414, Press = -3.5362705684925 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22726.801 -22726.801 -22902.253 -22902.253 339.42377 339.42377 60721.777 60721.777 -1181.9988 -1181.9988 15000 -22733.457 -22733.457 -22905.486 -22905.486 332.80123 332.80123 60627.251 60627.251 1245.1384 1245.1384 Loop time of 53.346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.818 hours/ns, 18.746 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.084 | 53.084 | 53.084 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038804 | 0.038804 | 0.038804 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.20441 | 0.20441 | 0.20441 | 0.0 | 0.38 Other | | 0.01915 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015847514297, Press = 3.47108205410931 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22733.457 -22733.457 -22905.486 -22905.486 332.80123 332.80123 60627.251 60627.251 1245.1384 1245.1384 16000 -22743.528 -22743.528 -22912.476 -22912.476 326.84172 326.84172 60687.529 60687.529 -1021.2882 -1021.2882 Loop time of 53.5694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.880 hours/ns, 18.667 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.292 | 53.292 | 53.292 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040604 | 0.040604 | 0.040604 | 0.0 | 0.08 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.21771 | 0.21771 | 0.21771 | 0.0 | 0.41 Other | | 0.01915 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957236783175, Press = -5.35734006297594 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22743.528 -22743.528 -22912.476 -22912.476 326.84172 326.84172 60687.529 60687.529 -1021.2882 -1021.2882 17000 -22734.173 -22734.173 -22906.044 -22906.044 332.4965 332.4965 60659.312 60659.312 352.15613 352.15613 Loop time of 51.5629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.323 hours/ns, 19.394 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.297 | 51.297 | 51.297 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039795 | 0.039795 | 0.039795 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.2058 | 0.2058 | 0.2058 | 0.0 | 0.40 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886977265256, Press = 3.01608680675551 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22734.173 -22734.173 -22906.044 -22906.044 332.4965 332.4965 60659.312 60659.312 352.15613 352.15613 18000 -22740.753 -22740.753 -22909.658 -22909.658 326.75757 326.75757 60648.37 60648.37 304.45523 304.45523 Loop time of 52.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.481 hours/ns, 19.183 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.868 | 51.868 | 51.868 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039572 | 0.039572 | 0.039572 | 0.0 | 0.08 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.2045 | 0.2045 | 0.2045 | 0.0 | 0.39 Other | | 0.01882 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739567248674, Press = -2.48424676938193 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22740.753 -22740.753 -22909.658 -22909.658 326.75757 326.75757 60648.37 60648.37 304.45523 304.45523 19000 -22734.541 -22734.541 -22906.137 -22906.137 331.96425 331.96425 60674.527 60674.527 -74.254306 -74.254306 Loop time of 51.8308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.397 hours/ns, 19.294 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.588 | 51.588 | 51.588 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18505 | 0.18505 | 0.18505 | 0.0 | 0.36 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700983503463, Press = 1.00693290472081 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22734.541 -22734.541 -22906.137 -22906.137 331.96425 331.96425 60674.527 60674.527 -74.254306 -74.254306 20000 -22730.843 -22730.843 -22903.519 -22903.519 334.05478 334.05478 60656.787 60656.787 606.36982 606.36982 Loop time of 53.0408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.734 hours/ns, 18.853 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 | 52.773 | 52.773 | 52.773 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050077 | 0.050077 | 0.050077 | 0.0 | 0.09 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.1986 | 0.1986 | 0.1986 | 0.0 | 0.37 Other | | 0.0191 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697017114344, Press = -1.32107316863662 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22730.843 -22730.843 -22903.519 -22903.519 334.05478 334.05478 60656.787 60656.787 606.36982 606.36982 21000 -22736.965 -22736.965 -22907.638 -22907.638 330.17899 330.17899 60730.862 60730.862 -1858.1089 -1858.1089 Loop time of 51.9916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.442 hours/ns, 19.234 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.75 | 51.75 | 51.75 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038847 | 0.038847 | 0.038847 | 0.0 | 0.07 Output | 6.94e-05 | 6.94e-05 | 6.94e-05 | 0.0 | 0.00 Modify | 0.18371 | 0.18371 | 0.18371 | 0.0 | 0.35 Other | | 0.01897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82346086959, Press = 1.03264945366431 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22736.965 -22736.965 -22907.638 -22907.638 330.17899 330.17899 60730.862 60730.862 -1858.1089 -1858.1089 22000 -22729.275 -22729.275 -22904.243 -22904.243 338.4875 338.4875 60563.996 60563.996 3171.0619 3171.0619 Loop time of 54.0094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 15.003 hours/ns, 18.515 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.701 | 53.701 | 53.701 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039237 | 0.039237 | 0.039237 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.23007 | 0.23007 | 0.23007 | 0.0 | 0.43 Other | | 0.03889 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907901724583, Press = -1.04220863101023 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22729.275 -22729.275 -22904.243 -22904.243 338.4875 338.4875 60563.996 60563.996 3171.0619 3171.0619 23000 -22737.626 -22737.626 -22905.654 -22905.654 325.061 325.061 60722.944 60722.944 -1610.6471 -1610.6471 Loop time of 53.5952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.888 hours/ns, 18.658 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.302 | 53.302 | 53.302 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059397 | 0.059397 | 0.059397 | 0.0 | 0.11 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21461 | 0.21461 | 0.21461 | 0.0 | 0.40 Other | | 0.01911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943438255907, Press = -0.509671496997283 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22737.626 -22737.626 -22905.654 -22905.654 325.061 325.061 60722.944 60722.944 -1610.6471 -1610.6471 24000 -22734.245 -22734.245 -22906.085 -22906.085 332.43656 332.43656 60630.363 60630.363 1152.3442 1152.3442 Loop time of 48.4966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.620 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.213 | 48.213 | 48.213 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04669 | 0.04669 | 0.04669 | 0.0 | 0.10 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.21775 | 0.21775 | 0.21775 | 0.0 | 0.45 Other | | 0.01891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939318066499, Press = 0.463661075443704 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22734.245 -22734.245 -22906.085 -22906.085 332.43656 332.43656 60630.363 60630.363 1152.3442 1152.3442 25000 -22738.995 -22738.995 -22911.889 -22911.889 334.47408 334.47408 60683.028 60683.028 -757.47656 -757.47656 Loop time of 49.958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.877 hours/ns, 20.017 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.701 | 49.701 | 49.701 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053994 | 0.053994 | 0.053994 | 0.0 | 0.11 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18384 | 0.18384 | 0.18384 | 0.0 | 0.37 Other | | 0.01909 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870815087761, Press = -1.18009177224172 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22738.995 -22738.995 -22911.889 -22911.889 334.47408 334.47408 60683.028 60683.028 -757.47656 -757.47656 26000 -22734.207 -22734.207 -22904.666 -22904.666 329.76457 329.76457 60656.302 60656.302 483.2354 483.2354 Loop time of 47.4491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.821 ns/day, 13.180 hours/ns, 21.075 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.187 | 47.187 | 47.187 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039629 | 0.039629 | 0.039629 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.20326 | 0.20326 | 0.20326 | 0.0 | 0.43 Other | | 0.01877 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905906652513, Press = 0.915157355454314 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22734.207 -22734.207 -22904.666 -22904.666 329.76457 329.76457 60656.302 60656.302 483.2354 483.2354 27000 -22739.209 -22739.209 -22907.766 -22907.766 326.0854 326.0854 60660.577 60660.577 96.942774 96.942774 Loop time of 49.5819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.773 hours/ns, 20.169 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.271 | 49.271 | 49.271 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059309 | 0.059309 | 0.059309 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.23259 | 0.23259 | 0.23259 | 0.0 | 0.47 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865462973152, Press = -2.98325068642708 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22739.209 -22739.209 -22907.766 -22907.766 326.0854 326.0854 60660.577 60660.577 96.942774 96.942774 28000 -22733.354 -22733.354 -22908.154 -22908.154 338.16282 338.16282 60709.854 60709.854 -1222.7462 -1222.7462 Loop time of 44.9928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.498 hours/ns, 22.226 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.751 | 44.751 | 44.751 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038898 | 0.038898 | 0.038898 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18445 | 0.18445 | 0.18445 | 0.0 | 0.41 Other | | 0.01891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882609228701, Press = 2.25336116748298 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22733.354 -22733.354 -22908.154 -22908.154 338.16282 338.16282 60709.854 60709.854 -1222.7462 -1222.7462 29000 -22734.649 -22734.649 -22906.381 -22906.381 332.22644 332.22644 60626.901 60626.901 1238.0852 1238.0852 Loop time of 46.4909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.914 hours/ns, 21.510 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.235 | 46.235 | 46.235 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039538 | 0.039538 | 0.039538 | 0.0 | 0.09 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.19723 | 0.19723 | 0.19723 | 0.0 | 0.42 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84475264596, Press = -1.22155595188698 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22734.649 -22734.649 -22906.381 -22906.381 332.22644 332.22644 60626.901 60626.901 1238.0852 1238.0852 30000 -22732.163 -22732.163 -22906.678 -22906.678 337.61287 337.61287 60703.658 60703.658 -954.97921 -954.97921 Loop time of 43.0954 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.971 hours/ns, 23.204 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.854 | 42.854 | 42.854 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038986 | 0.038986 | 0.038986 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18356 | 0.18356 | 0.18356 | 0.0 | 0.43 Other | | 0.01878 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895357160611, Press = 0.803195979300685 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22732.163 -22732.163 -22906.678 -22906.678 337.61287 337.61287 60703.658 60703.658 -954.97921 -954.97921 31000 -22733.552 -22733.552 -22908.714 -22908.714 338.86188 338.86188 60626.866 60626.866 1093.2552 1093.2552 Loop time of 41.8996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.639 hours/ns, 23.867 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.678 | 41.678 | 41.678 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039481 | 0.039481 | 0.039481 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16373 | 0.16373 | 0.16373 | 0.0 | 0.39 Other | | 0.01865 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918646823843, Press = -0.904223131026459 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22733.552 -22733.552 -22908.714 -22908.714 338.86188 338.86188 60626.866 60626.866 1093.2552 1093.2552 32000 -22736.257 -22736.257 -22905.208 -22905.208 326.84709 326.84709 60722.544 60722.544 -1473.5889 -1473.5889 Loop time of 42.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.762 hours/ns, 23.617 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.121 | 42.121 | 42.121 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039228 | 0.039228 | 0.039228 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.39 Other | | 0.0189 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.014396439426, Press = 0.291696621283898 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22736.257 -22736.257 -22905.208 -22905.208 326.84709 326.84709 60722.544 60722.544 -1473.5889 -1473.5889 33000 -22730.53 -22730.53 -22906.979 -22906.979 341.35283 341.35283 60615.024 60615.024 1589.1639 1589.1639 Loop time of 40.3392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.205 hours/ns, 24.790 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.114 | 40.114 | 40.114 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038585 | 0.038585 | 0.038585 | 0.0 | 0.10 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.40 Other | | 0.02419 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053039683309, Press = 0.573454012995057 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22730.53 -22730.53 -22906.979 -22906.979 341.35283 341.35283 60615.024 60615.024 1589.1639 1589.1639 34000 -22735.023 -22735.023 -22907.368 -22907.368 333.4113 333.4113 60698.758 60698.758 -919.91282 -919.91282 Loop time of 41.441 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.511 hours/ns, 24.131 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.22 | 41.22 | 41.22 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039106 | 0.039106 | 0.039106 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16329 | 0.16329 | 0.16329 | 0.0 | 0.39 Other | | 0.01863 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03009498059, Press = -0.657630247920773 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22735.023 -22735.023 -22907.368 -22907.368 333.4113 333.4113 60698.758 60698.758 -919.91282 -919.91282 35000 -22743.173 -22743.173 -22910.466 -22910.466 323.63856 323.63856 60628.416 60628.416 777.85801 777.85801 Loop time of 41.4497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.514 hours/ns, 24.126 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.227 | 41.227 | 41.227 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039702 | 0.039702 | 0.039702 | 0.0 | 0.10 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.16378 | 0.16378 | 0.16378 | 0.0 | 0.40 Other | | 0.01895 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013182608722, Press = 0.233216805094159 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22743.173 -22743.173 -22910.466 -22910.466 323.63856 323.63856 60628.416 60628.416 777.85801 777.85801 36000 -22734.403 -22734.403 -22909.053 -22909.053 337.87115 337.87115 60686.713 60686.713 -597.63098 -597.63098 Loop time of 41.501 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.528 hours/ns, 24.096 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.278 | 41.278 | 41.278 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04053 | 0.04053 | 0.04053 | 0.0 | 0.10 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16367 | 0.16367 | 0.16367 | 0.0 | 0.39 Other | | 0.01874 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988.0 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955801432248, Press = -0.381631514594373 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22734.403 -22734.403 -22909.053 -22909.053 337.87115 337.87115 60686.713 60686.713 -597.63098 -597.63098 37000 -22740.232 -22740.232 -22909.33 -22909.33 327.13075 327.13075 60643.296 60643.296 487.90521 487.90521 Loop time of 41.4332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.509 hours/ns, 24.135 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.212 | 41.212 | 41.212 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038851 | 0.038851 | 0.038851 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.39 Other | | 0.0188 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938254912853, Press = 0.427681854969165 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22740.232 -22740.232 -22909.33 -22909.33 327.13075 327.13075 60643.296 60643.296 487.90521 487.90521 38000 -22734.654 -22734.654 -22907.515 -22907.515 334.41131 334.41131 60669.529 60669.529 -39.405825 -39.405825 Loop time of 41.782 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.606 hours/ns, 23.934 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.56 | 41.56 | 41.56 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039312 | 0.039312 | 0.039312 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16417 | 0.16417 | 0.16417 | 0.0 | 0.39 Other | | 0.01888 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918053044883, Press = -1.37687807288982 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22734.654 -22734.654 -22907.515 -22907.515 334.41131 334.41131 60669.529 60669.529 -39.405825 -39.405825 39000 -22738.679 -22738.679 -22908.434 -22908.434 328.40228 328.40228 60685.803 60685.803 -640.68118 -640.68118 Loop time of 41.9971 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.666 hours/ns, 23.811 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.776 | 41.776 | 41.776 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039085 | 0.039085 | 0.039085 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 0.39 Other | | 0.01877 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86108561806, Press = 1.19428630566331 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22738.679 -22738.679 -22908.434 -22908.434 328.40228 328.40228 60685.803 60685.803 -640.68118 -640.68118 40000 -22733.579 -22733.579 -22904.859 -22904.859 331.35205 331.35205 60628.382 60628.382 1281.7031 1281.7031 Loop time of 42.5461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.818 hours/ns, 23.504 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.303 | 42.303 | 42.303 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039299 | 0.039299 | 0.039299 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.18479 | 0.18479 | 0.18479 | 0.0 | 0.43 Other | | 0.01892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852849967714, Press = -1.0230739171207 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22733.579 -22733.579 -22904.859 -22904.859 331.35205 331.35205 60628.382 60628.382 1281.7031 1281.7031 41000 -22736.436 -22736.436 -22907.898 -22907.898 331.70384 331.70384 60700.044 60700.044 -982.34223 -982.34223 Loop time of 42.354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.765 hours/ns, 23.610 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.111 | 42.111 | 42.111 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039635 | 0.039635 | 0.039635 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18418 | 0.18418 | 0.18418 | 0.0 | 0.43 Other | | 0.01913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802786113296, Press = 0.328912143563269 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22736.436 -22736.436 -22907.898 -22907.898 331.70384 331.70384 60700.044 60700.044 -982.34223 -982.34223 42000 -22736.295 -22736.295 -22906.537 -22906.537 329.34421 329.34421 60652.829 60652.829 411.09819 411.09819 Loop time of 41.3483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.486 hours/ns, 24.185 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.128 | 41.128 | 41.128 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.39 Other | | 0.01859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788844106235, Press = -0.237222781422813 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22736.295 -22736.295 -22906.537 -22906.537 329.34421 329.34421 60652.829 60652.829 411.09819 411.09819 43000 -22732.763 -22732.763 -22908.137 -22908.137 339.27246 339.27246 60677.622 60677.622 -330.05271 -330.05271 Loop time of 40.8197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.339 hours/ns, 24.498 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.598 | 40.598 | 40.598 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039135 | 0.039135 | 0.039135 | 0.0 | 0.10 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16343 | 0.16343 | 0.16343 | 0.0 | 0.40 Other | | 0.01893 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750277771048, Press = -0.091436937410781 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22732.763 -22732.763 -22908.137 -22908.137 339.27246 339.27246 60677.622 60677.622 -330.05271 -330.05271 44000 -22738.306 -22738.306 -22907.6 -22907.6 327.50922 327.50922 60665.523 60665.523 -2.8829266 -2.8829266 Loop time of 39.9466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.163 ns/day, 11.096 hours/ns, 25.033 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.725 | 39.725 | 39.725 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038854 | 0.038854 | 0.038854 | 0.0 | 0.10 Output | 6.62e-05 | 6.62e-05 | 6.62e-05 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.41 Other | | 0.01873 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740213851431, Press = -0.0567189187026993 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22738.306 -22738.306 -22907.6 -22907.6 327.50922 327.50922 60665.523 60665.523 -2.8829266 -2.8829266 45000 -22736.301 -22736.301 -22904.942 -22904.942 326.24867 326.24867 60645.317 60645.317 725.26772 725.26772 Loop time of 39.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.015 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.757 | 39.757 | 39.757 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 0.10 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.41 Other | | 0.01861 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736320637793, Press = 0.0426170396780738 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22736.301 -22736.301 -22904.942 -22904.942 326.24867 326.24867 60645.317 60645.317 725.26772 725.26772 46000 -22736.681 -22736.681 -22905.145 -22905.145 325.90417 325.90417 60672.437 60672.437 -52.870892 -52.870892 Loop time of 39.7631 on 1 procs for 1000 steps with 4000 atoms Performance: 2.173 ns/day, 11.045 hours/ns, 25.149 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.544 | 39.544 | 39.544 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038519 | 0.038519 | 0.038519 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.41 Other | | 0.01856 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.689934325337, Press = -0.667184974862117 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22736.681 -22736.681 -22905.145 -22905.145 325.90417 325.90417 60672.437 60672.437 -52.870892 -52.870892 47000 -22733.688 -22733.688 -22905.433 -22905.433 332.25178 332.25178 60662.974 60662.974 270.31074 270.31074 Loop time of 40.1518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.153 hours/ns, 24.905 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.931 | 39.931 | 39.931 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038703 | 0.038703 | 0.038703 | 0.0 | 0.10 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.41 Other | | 0.01868 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.674108239957, Press = 0.644648023331241 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22733.688 -22733.688 -22905.433 -22905.433 332.25178 332.25178 60662.974 60662.974 270.31074 270.31074 48000 -22732.88 -22732.88 -22907.469 -22907.469 337.75526 337.75526 60660.789 60660.789 219.47735 219.47735 Loop time of 39.8654 on 1 procs for 1000 steps with 4000 atoms Performance: 2.167 ns/day, 11.074 hours/ns, 25.084 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.647 | 39.647 | 39.647 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038855 | 0.038855 | 0.038855 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.40 Other | | 0.01862 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311950.0 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65123385945, Press = -1.46261220856139 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22732.88 -22732.88 -22907.469 -22907.469 337.75526 337.75526 60660.789 60660.789 219.47735 219.47735 49000 -22741.157 -22741.157 -22910.224 -22910.224 327.07224 327.07224 60692.926 60692.926 -1032.721 -1032.721 Loop time of 40.0303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.120 hours/ns, 24.981 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.81 | 39.81 | 39.81 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.41 Other | | 0.01854 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.646590443048, Press = 0.979816043341071 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22741.157 -22741.157 -22910.224 -22910.224 327.07224 327.07224 60692.926 60692.926 -1032.721 -1032.721 50000 -22733.397 -22733.397 -22907.759 -22907.759 337.31406 337.31406 60642.25 60642.25 753.01567 753.01567 Loop time of 40.0203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.159 ns/day, 11.117 hours/ns, 24.987 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.801 | 39.801 | 39.801 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038659 | 0.038659 | 0.038659 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.41 Other | | 0.01858 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.621896268977, Press = -0.466751165079438 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22733.397 -22733.397 -22907.759 -22907.759 337.31406 337.31406 60642.25 60642.25 753.01567 753.01567 51000 -22733.87 -22733.87 -22906.772 -22906.772 334.49058 334.49058 60694.331 60694.331 -726.83156 -726.83156 Loop time of 40.22 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.172 hours/ns, 24.863 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40 | 40 | 40 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038558 | 0.038558 | 0.038558 | 0.0 | 0.10 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.41 Other | | 0.01871 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.607572974518, Press = 0.140596260675534 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22733.87 -22733.87 -22906.772 -22906.772 334.49058 334.49058 60694.331 60694.331 -726.83156 -726.83156 52000 -22737.379 -22737.379 -22907.334 -22907.334 328.78999 328.78999 60632.564 60632.564 871.65685 871.65685 Loop time of 39.9096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.086 hours/ns, 25.057 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.691 | 39.691 | 39.691 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038478 | 0.038478 | 0.038478 | 0.0 | 0.10 Output | 6.16e-05 | 6.16e-05 | 6.16e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.40 Other | | 0.01856 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.647318012459, Press = -0.288629457566855 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22737.379 -22737.379 -22907.334 -22907.334 328.78999 328.78999 60632.564 60632.564 871.65685 871.65685 53000 -22735.04 -22735.04 -22906.645 -22906.645 331.98267 331.98267 60711.415 60711.415 -1285.3342 -1285.3342 Loop time of 40.1401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.150 hours/ns, 24.913 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.92 | 39.92 | 39.92 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038703 | 0.038703 | 0.038703 | 0.0 | 0.10 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.40 Other | | 0.01863 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.663431250254, Press = -0.296087888607738 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22735.04 -22735.04 -22906.645 -22906.645 331.98267 331.98267 60711.415 60711.415 -1285.3342 -1285.3342 54000 -22740.776 -22740.776 -22912.392 -22912.392 332.00235 332.00235 60606.553 60606.553 1300.6256 1300.6256 Loop time of 39.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.860 hours/ns, 25.578 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.88 | 38.88 | 38.88 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.10 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.41 Other | | 0.01846 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.658982309167, Press = 0.372983263418338 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22740.776 -22740.776 -22912.392 -22912.392 332.00235 332.00235 60606.553 60606.553 1300.6256 1300.6256 55000 -22734.066 -22734.066 -22905.53 -22905.53 331.70992 331.70992 60701.863 60701.863 -862.41619 -862.41619 Loop time of 38.1818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.606 hours/ns, 26.190 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.967 | 37.967 | 37.967 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037139 | 0.037139 | 0.037139 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15936 | 0.15936 | 0.15936 | 0.0 | 0.42 Other | | 0.01801 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.632966211514, Press = -1.02580436645652 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22734.066 -22734.066 -22905.53 -22905.53 331.70992 331.70992 60701.863 60701.863 -862.41619 -862.41619 56000 -22743.589 -22743.589 -22910.471 -22910.471 322.84496 322.84496 60646.287 60646.287 245.15303 245.15303 Loop time of 38.4194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.672 hours/ns, 26.029 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.205 | 38.205 | 38.205 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037567 | 0.037567 | 0.037567 | 0.0 | 0.10 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15839 | 0.15839 | 0.15839 | 0.0 | 0.41 Other | | 0.01816 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.614902985465, Press = 0.6673553579986 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22743.589 -22743.589 -22910.471 -22910.471 322.84496 322.84496 60646.287 60646.287 245.15303 245.15303 57000 -22734.535 -22734.535 -22904.041 -22904.041 327.91993 327.91993 60658.323 60658.323 494.13861 494.13861 Loop time of 38.2451 on 1 procs for 1000 steps with 4000 atoms Performance: 2.259 ns/day, 10.624 hours/ns, 26.147 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.031 | 38.031 | 38.031 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037463 | 0.037463 | 0.037463 | 0.0 | 0.10 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.41 Other | | 0.01794 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.609155107059, Press = -0.793075224610915 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22734.535 -22734.535 -22904.041 -22904.041 327.91993 327.91993 60658.323 60658.323 494.13861 494.13861 58000 -22734.256 -22734.256 -22907.149 -22907.149 334.47183 334.47183 60704.074 60704.074 -1007.1926 -1007.1926 Loop time of 38.7235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.757 hours/ns, 25.824 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.508 | 38.508 | 38.508 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037757 | 0.037757 | 0.037757 | 0.0 | 0.10 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.41 Other | | 0.01836 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605289567998, Press = 0.429806901926153 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22734.256 -22734.256 -22907.149 -22907.149 334.47183 334.47183 60704.074 60704.074 -1007.1926 -1007.1926 59000 -22735.529 -22735.529 -22909.616 -22909.616 336.7831 336.7831 60640.752 60640.752 685.03519 685.03519 Loop time of 37.787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.287 ns/day, 10.496 hours/ns, 26.464 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.574 | 37.574 | 37.574 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037166 | 0.037166 | 0.037166 | 0.0 | 0.10 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.42 Other | | 0.01786 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.617340595916, Press = -0.276723483892618 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22735.529 -22735.529 -22909.616 -22909.616 336.7831 336.7831 60640.752 60640.752 685.03519 685.03519 60000 -22735.722 -22735.722 -22907.205 -22907.205 331.7457 331.7457 60688.059 60688.059 -563.30172 -563.30172 Loop time of 37.9447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.540 hours/ns, 26.354 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.733 | 37.733 | 37.733 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.10 Output | 7.05e-05 | 7.05e-05 | 7.05e-05 | 0.0 | 0.00 Modify | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.41 Other | | 0.01809 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.580041115764, Press = -0.152199088746938 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22735.722 -22735.722 -22907.205 -22907.205 331.7457 331.7457 60688.059 60688.059 -563.30172 -563.30172 61000 -22737.958 -22737.958 -22911.222 -22911.222 335.19023 335.19023 60639.822 60639.822 541.36978 541.36978 Loop time of 38.3802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.251 ns/day, 10.661 hours/ns, 26.055 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.167 | 38.167 | 38.167 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.41 Other | | 0.01803 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.582842349537, Press = -0.194252597863336 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22737.958 -22737.958 -22911.222 -22911.222 335.19023 335.19023 60639.822 60639.822 541.36978 541.36978 62000 -22732.82 -22732.82 -22906.897 -22906.897 336.76543 336.76543 60709.751 60709.751 -1130.2841 -1130.2841 Loop time of 38.2291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.619 hours/ns, 26.158 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.016 | 38.016 | 38.016 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 0.10 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.41 Other | | 0.01817 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.578879439565, Press = -0.283677637527195 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22732.82 -22732.82 -22906.897 -22906.897 336.76543 336.76543 60709.751 60709.751 -1130.2841 -1130.2841 63000 -22737.143 -22737.143 -22907.757 -22907.757 330.06334 330.06334 60587.299 60587.299 2233.1927 2233.1927 Loop time of 38.1324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.224 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.918 | 37.918 | 37.918 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037766 | 0.037766 | 0.037766 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.41 Other | | 0.01842 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.562297319646, Press = 0.550226071051481 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22737.143 -22737.143 -22907.757 -22907.757 330.06334 330.06334 60587.299 60587.299 2233.1927 2233.1927 64000 -22738.675 -22738.675 -22906.835 -22906.835 325.31717 325.31717 60714.167 60714.167 -1338.6383 -1338.6383 Loop time of 38.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.722 hours/ns, 25.906 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.385 | 38.385 | 38.385 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037988 | 0.037988 | 0.037988 | 0.0 | 0.10 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.15908 | 0.15908 | 0.15908 | 0.0 | 0.41 Other | | 0.01828 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570704996947, Press = -0.939601902757671 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22738.675 -22738.675 -22906.835 -22906.835 325.31717 325.31717 60714.167 60714.167 -1338.6383 -1338.6383 65000 -22733.966 -22733.966 -22905.359 -22905.359 331.57098 331.57098 60646.614 60646.614 776.28407 776.28407 Loop time of 38.3447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.651 hours/ns, 26.079 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.129 | 38.129 | 38.129 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03776 | 0.03776 | 0.03776 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.42 Other | | 0.01814 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.608579513596, Press = 0.542358276570747 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22733.966 -22733.966 -22905.359 -22905.359 331.57098 331.57098 60646.614 60646.614 776.28407 776.28407 66000 -22732.735 -22732.735 -22904.469 -22904.469 332.23141 332.23141 60681.658 60681.658 -228.36073 -228.36073 Loop time of 38.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.600 hours/ns, 26.206 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.946 | 37.946 | 37.946 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037363 | 0.037363 | 0.037363 | 0.0 | 0.10 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1576 | 0.1576 | 0.1576 | 0.0 | 0.41 Other | | 0.01817 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.62417504791, Press = -0.538731286600401 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22732.735 -22732.735 -22904.469 -22904.469 332.23141 332.23141 60681.658 60681.658 -228.36073 -228.36073 67000 -22737.195 -22737.195 -22907.898 -22907.898 330.23678 330.23678 60663.797 60663.797 29.582138 29.582138 Loop time of 38.656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.738 hours/ns, 25.869 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.44 | 38.44 | 38.44 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037902 | 0.037902 | 0.037902 | 0.0 | 0.10 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.41 Other | | 0.01815 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.672695509631, Press = 0.324775458066452 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22737.195 -22737.195 -22907.898 -22907.898 330.23678 330.23678 60663.797 60663.797 29.582138 29.582138 68000 -22733.788 -22733.788 -22905.036 -22905.036 331.29091 331.29091 60650.895 60650.895 627.84065 627.84065 Loop time of 37.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.485 hours/ns, 26.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.534 | 37.534 | 37.534 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036865 | 0.036865 | 0.036865 | 0.0 | 0.10 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.15584 | 0.15584 | 0.15584 | 0.0 | 0.41 Other | | 0.01804 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.67724071316, Press = -0.564391352987847 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22733.788 -22733.788 -22905.036 -22905.036 331.29091 331.29091 60650.895 60650.895 627.84065 627.84065 69000 -22739.887 -22739.887 -22908.032 -22908.032 325.28815 325.28815 60701.886 60701.886 -1065.6722 -1065.6722 Loop time of 38.1469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.596 hours/ns, 26.214 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.933 | 37.933 | 37.933 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037478 | 0.037478 | 0.037478 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15831 | 0.15831 | 0.15831 | 0.0 | 0.42 Other | | 0.01829 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652787987228, Press = 0.310410327367535 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22739.887 -22739.887 -22908.032 -22908.032 325.28815 325.28815 60701.886 60701.886 -1065.6722 -1065.6722 70000 -22737.378 -22737.378 -22910.148 -22910.148 334.23535 334.23535 60611.527 60611.527 1413.8649 1413.8649 Loop time of 38.1105 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.586 hours/ns, 26.240 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.896 | 37.896 | 37.896 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037979 | 0.037979 | 0.037979 | 0.0 | 0.10 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.42 Other | | 0.01826 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.667564541189, Press = -0.277943437193626 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22737.378 -22737.378 -22910.148 -22910.148 334.23535 334.23535 60611.527 60611.527 1413.8649 1413.8649 71000 -22733.337 -22733.337 -22906.47 -22906.47 334.93778 334.93778 60726.615 60726.615 -1616.7674 -1616.7674 Loop time of 37.6025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.298 ns/day, 10.445 hours/ns, 26.594 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.39 | 37.39 | 37.39 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037332 | 0.037332 | 0.037332 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15654 | 0.15654 | 0.15654 | 0.0 | 0.42 Other | | 0.01809 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657107570001, Press = -0.283463693878994 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22733.337 -22733.337 -22906.47 -22906.47 334.93778 334.93778 60726.615 60726.615 -1616.7674 -1616.7674 72000 -22738.226 -22738.226 -22910.156 -22910.156 332.61003 332.61003 60607.731 60607.731 1511.495 1511.495 Loop time of 38.9018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.806 hours/ns, 25.706 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.686 | 38.686 | 38.686 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.10 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.41 Other | | 0.01846 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635062744177, Press = 0.241167031166059 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22738.226 -22738.226 -22910.156 -22910.156 332.61003 332.61003 60607.731 60607.731 1511.495 1511.495 73000 -22731.198 -22731.198 -22903.071 -22903.071 332.4998 332.4998 60702.619 60702.619 -707.50699 -707.50699 Loop time of 38.1251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.590 hours/ns, 26.229 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.911 | 37.911 | 37.911 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037723 | 0.037723 | 0.037723 | 0.0 | 0.10 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15856 | 0.15856 | 0.15856 | 0.0 | 0.42 Other | | 0.01812 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311992.0 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.647844798833, Press = -0.516019138675217 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22731.198 -22731.198 -22903.071 -22903.071 332.4998 332.4998 60702.619 60702.619 -707.50699 -707.50699 74000 -22734.071 -22734.071 -22909.965 -22909.965 340.27892 340.27892 60661.323 60661.323 17.099802 17.099802 Loop time of 38.2029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.612 hours/ns, 26.176 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.989 | 37.989 | 37.989 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03783 | 0.03783 | 0.03783 | 0.0 | 0.10 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.41 Other | | 0.01798 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657635833637, Press = 0.252926640687843 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22734.071 -22734.071 -22909.965 -22909.965 340.27892 340.27892 60661.323 60661.323 17.099802 17.099802 75000 -22733.667 -22733.667 -22908.568 -22908.568 338.35808 338.35808 60651.595 60651.595 478.40097 478.40097 Loop time of 37.963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.341 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.749 | 37.749 | 37.749 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.42 Other | | 0.01831 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700929206639, Press = -0.499541870137494 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22733.667 -22733.667 -22908.568 -22908.568 338.35808 338.35808 60651.595 60651.595 478.40097 478.40097 76000 -22732.43 -22732.43 -22911.578 -22911.578 346.57527 346.57527 60729.647 60729.647 -1964.8007 -1964.8007 Loop time of 38.1807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.606 hours/ns, 26.191 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.968 | 37.968 | 37.968 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.10 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.41 Other | | 0.01801 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716014818418, Press = 0.291109064352867 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22732.43 -22732.43 -22911.578 -22911.578 346.57527 346.57527 60729.647 60729.647 -1964.8007 -1964.8007 77000 -22738.096 -22738.096 -22909.971 -22909.971 332.50362 332.50362 60586.803 60586.803 2127.2808 2127.2808 Loop time of 38.46 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.683 hours/ns, 26.001 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.246 | 38.246 | 38.246 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037754 | 0.037754 | 0.037754 | 0.0 | 0.10 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.15847 | 0.15847 | 0.15847 | 0.0 | 0.41 Other | | 0.01806 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988.0 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73849318283, Press = -0.485419936148187 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22738.096 -22738.096 -22909.971 -22909.971 332.50362 332.50362 60586.803 60586.803 2127.2808 2127.2808 78000 -22734.998 -22734.998 -22906.898 -22906.898 332.55176 332.55176 60719.028 60719.028 -1407.5338 -1407.5338 Loop time of 38.3386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.650 hours/ns, 26.083 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.124 | 38.124 | 38.124 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037935 | 0.037935 | 0.037935 | 0.0 | 0.10 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15839 | 0.15839 | 0.15839 | 0.0 | 0.41 Other | | 0.01839 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743708983289, Press = -0.0370071158363921 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22734.998 -22734.998 -22906.898 -22906.898 332.55176 332.55176 60719.028 60719.028 -1407.5338 -1407.5338 79000 -22737.926 -22737.926 -22909.467 -22909.467 331.85915 331.85915 60637.485 60637.485 728.8697 728.8697 Loop time of 38.009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.558 hours/ns, 26.310 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.797 | 37.797 | 37.797 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037397 | 0.037397 | 0.037397 | 0.0 | 0.10 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.41 Other | | 0.01791 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740567428079, Press = 0.00383783700073006 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22737.926 -22737.926 -22909.467 -22909.467 331.85915 331.85915 60637.485 60637.485 728.8697 728.8697 80000 -22733.429 -22733.429 -22905.389 -22905.389 332.66943 332.66943 60690.867 60690.867 -489.57739 -489.57739 Loop time of 37.9115 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.698 | 37.698 | 37.698 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037295 | 0.037295 | 0.037295 | 0.0 | 0.10 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.42 Other | | 0.01805 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746160558157, Press = -0.329944635771912 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22733.429 -22733.429 -22905.389 -22905.389 332.66943 332.66943 60690.867 60690.867 -489.57739 -489.57739 81000 -22735.336 -22735.336 -22909.183 -22909.183 336.31724 336.31724 60641.033 60641.033 641.90256 641.90256 Loop time of 38.4748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.687 hours/ns, 25.991 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.255 | 38.255 | 38.255 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040832 | 0.040832 | 0.040832 | 0.0 | 0.11 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.42 Other | | 0.01834 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742286612214, Press = 0.234046566481116 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22735.336 -22735.336 -22909.183 -22909.183 336.31724 336.31724 60641.033 60641.033 641.90256 641.90256 82000 -22740.772 -22740.772 -22909.895 -22909.895 327.17994 327.17994 60689.836 60689.836 -901.93212 -901.93212 Loop time of 37.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.385 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.687 | 37.687 | 37.687 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037666 | 0.037666 | 0.037666 | 0.0 | 0.10 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15747 | 0.15747 | 0.15747 | 0.0 | 0.42 Other | | 0.0182 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749088766307, Press = -0.648098684832959 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22740.772 -22740.772 -22909.895 -22909.895 327.17994 327.17994 60689.836 60689.836 -901.93212 -901.93212 83000 -22734.533 -22734.533 -22906.86 -22906.86 333.3772 333.3772 60661.002 60661.002 220.84204 220.84204 Loop time of 37.8167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.505 hours/ns, 26.443 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.605 | 37.605 | 37.605 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037443 | 0.037443 | 0.037443 | 0.0 | 0.10 Output | 6.75e-05 | 6.75e-05 | 6.75e-05 | 0.0 | 0.00 Modify | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.41 Other | | 0.01806 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74288793976, Press = 0.657889289045161 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22734.533 -22734.533 -22906.86 -22906.86 333.3772 333.3772 60661.002 60661.002 220.84204 220.84204 84000 -22738.86 -22738.86 -22906.36 -22906.36 324.03867 324.03867 60643.234 60643.234 691.86084 691.86084 Loop time of 37.9789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.550 hours/ns, 26.330 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.765 | 37.765 | 37.765 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037799 | 0.037799 | 0.037799 | 0.0 | 0.10 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15758 | 0.15758 | 0.15758 | 0.0 | 0.41 Other | | 0.01808 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720840547795, Press = -0.5796143304812 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22738.86 -22738.86 -22906.36 -22906.36 324.03867 324.03867 60643.234 60643.234 691.86084 691.86084 85000 -22734.893 -22734.893 -22909.057 -22909.057 336.93242 336.93242 60696.871 60696.871 -939.59678 -939.59678 Loop time of 38.2086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.613 hours/ns, 26.172 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.995 | 37.995 | 37.995 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037759 | 0.037759 | 0.037759 | 0.0 | 0.10 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1576 | 0.1576 | 0.1576 | 0.0 | 0.41 Other | | 0.01838 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722479681607, Press = 0.23634936416587 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22734.893 -22734.893 -22909.057 -22909.057 336.93242 336.93242 60696.871 60696.871 -939.59678 -939.59678 86000 -22739.899 -22739.899 -22906.608 -22906.608 322.51045 322.51045 60625.251 60625.251 1128.8953 1128.8953 Loop time of 37.9093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.530 hours/ns, 26.379 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.696 | 37.696 | 37.696 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037426 | 0.037426 | 0.037426 | 0.0 | 0.10 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.15785 | 0.15785 | 0.15785 | 0.0 | 0.42 Other | | 0.01808 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697089791045, Press = -0.213423230951828 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22739.899 -22739.899 -22906.608 -22906.608 322.51045 322.51045 60625.251 60625.251 1128.8953 1128.8953 87000 -22735.474 -22735.474 -22905.497 -22905.497 328.92225 328.92225 60685.515 60685.515 -461.01398 -461.01398 Loop time of 38.3646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.657 hours/ns, 26.066 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.151 | 38.151 | 38.151 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037558 | 0.037558 | 0.037558 | 0.0 | 0.10 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.41 Other | | 0.01805 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988.0 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699387827197, Press = -0.128909999682527 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22735.474 -22735.474 -22905.497 -22905.497 328.92225 328.92225 60685.515 60685.515 -461.01398 -461.01398 88000 -22733.923 -22733.923 -22906.754 -22906.754 334.3544 334.3544 60660.306 60660.306 221.02351 221.02351 Loop time of 38.6996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.750 hours/ns, 25.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.483 | 38.483 | 38.483 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037804 | 0.037804 | 0.037804 | 0.0 | 0.10 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.16057 | 0.16057 | 0.16057 | 0.0 | 0.41 Other | | 0.01839 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687997498655, Press = -0.0757037474173498 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22733.923 -22733.923 -22906.754 -22906.754 334.3544 334.3544 60660.306 60660.306 221.02351 221.02351 89000 -22732.554 -22732.554 -22905.956 -22905.956 335.4563 335.4563 60670.298 60670.298 -20.618868 -20.618868 Loop time of 37.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.751 | 37.751 | 37.751 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037492 | 0.037492 | 0.037492 | 0.0 | 0.10 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.41 Other | | 0.01807 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675681741437, Press = -0.04414068854453 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22732.554 -22732.554 -22905.956 -22905.956 335.4563 335.4563 60670.298 60670.298 -20.618868 -20.618868 90000 -22739.31 -22739.31 -22907.3 -22907.3 324.9864 324.9864 60665.204 60665.204 -67.441689 -67.441689 Loop time of 38.1968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.610 hours/ns, 26.180 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.983 | 37.983 | 37.983 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037696 | 0.037696 | 0.037696 | 0.0 | 0.10 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.41 Other | | 0.01811 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665205469525, Press = -0.142541349424233 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22739.31 -22739.31 -22907.3 -22907.3 324.9864 324.9864 60665.204 60665.204 -67.441689 -67.441689 91000 -22736.229 -22736.229 -22909.295 -22909.295 334.80754 334.80754 60639.401 60639.401 621.41042 621.41042 Loop time of 38.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.716 hours/ns, 25.923 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.361 | 38.361 | 38.361 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037823 | 0.037823 | 0.037823 | 0.0 | 0.10 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.41 Other | | 0.01836 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665181698962, Press = 0.00987142490446265 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -22736.229 -22736.229 -22909.295 -22909.295 334.80754 334.80754 60639.401 60639.401 621.41042 621.41042 92000 -22733.28 -22733.28 -22905.789 -22905.789 333.73038 333.73038 60700.64 60700.64 -885.08895 -885.08895 Loop time of 38.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.607 hours/ns, 26.188 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.97 | 37.97 | 37.97 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037673 | 0.037673 | 0.037673 | 0.0 | 0.10 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.42 Other | | 0.01817 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.677263342714, Press = -0.41416220827296 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -22733.28 -22733.28 -22905.789 -22905.789 333.73038 333.73038 60700.64 60700.64 -885.08895 -885.08895 93000 -22735.287 -22735.287 -22909.211 -22909.211 336.46679 336.46679 60640.509 60640.509 613.33297 613.33297 Loop time of 38.1436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.595 hours/ns, 26.217 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.927 | 37.927 | 37.927 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037699 | 0.037699 | 0.037699 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.42 Other | | 0.01819 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.656985374644, Press = 0.35731848311387 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -22735.287 -22735.287 -22909.211 -22909.211 336.46679 336.46679 60640.509 60640.509 613.33297 613.33297 94000 -22738.778 -22738.778 -22909.112 -22909.112 329.5233 329.5233 60664.814 60664.814 -97.112546 -97.112546 Loop time of 38.3844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.251 ns/day, 10.662 hours/ns, 26.052 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.17 | 38.17 | 38.17 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037758 | 0.037758 | 0.037758 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.41 Other | | 0.01826 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653259527341, Press = -0.768319522278521 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -22738.778 -22738.778 -22909.112 -22909.112 329.5233 329.5233 60664.814 60664.814 -97.112546 -97.112546 95000 -22731.967 -22731.967 -22904.616 -22904.616 333.99975 333.99975 60686.678 60686.678 -388.59286 -388.59286 Loop time of 37.9726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.548 hours/ns, 26.335 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.758 | 37.758 | 37.758 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 0.10 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15867 | 0.15867 | 0.15867 | 0.0 | 0.42 Other | | 0.01831 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.640098327921, Press = 0.386849786144094 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -22731.967 -22731.967 -22904.616 -22904.616 333.99975 333.99975 60686.678 60686.678 -388.59286 -388.59286 96000 -22739.473 -22739.473 -22911.314 -22911.314 332.43797 332.43797 60645.173 60645.173 360.80694 360.80694 Loop time of 38.5442 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.707 hours/ns, 25.944 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.328 | 38.328 | 38.328 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039568 | 0.039568 | 0.039568 | 0.0 | 0.10 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 0.41 Other | | 0.01814 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.634647486652, Press = -0.307569226579211 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -22739.473 -22739.473 -22911.314 -22911.314 332.43797 332.43797 60645.173 60645.173 360.80694 360.80694 97000 -22735.765 -22735.765 -22907.8 -22907.8 332.8141 332.8141 60685.436 60685.436 -609.60272 -609.60272 Loop time of 38.1468 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.596 hours/ns, 26.214 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.935 | 37.935 | 37.935 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037163 | 0.037163 | 0.037163 | 0.0 | 0.10 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15664 | 0.15664 | 0.15664 | 0.0 | 0.41 Other | | 0.01813 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988.0 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.639898827203, Press = 0.0515123131591095 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -22735.765 -22735.765 -22907.8 -22907.8 332.8141 332.8141 60685.436 60685.436 -609.60272 -609.60272 98000 -22727.367 -22727.367 -22902.301 -22902.301 338.42234 338.42234 60650.883 60650.883 830.60321 830.60321 Loop time of 38.2445 on 1 procs for 1000 steps with 4000 atoms Performance: 2.259 ns/day, 10.623 hours/ns, 26.148 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.031 | 38.031 | 38.031 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037534 | 0.037534 | 0.037534 | 0.0 | 0.10 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.41 Other | | 0.01828 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651724753853, Press = -0.28545157499297 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -22727.367 -22727.367 -22902.301 -22902.301 338.42234 338.42234 60650.883 60650.883 830.60321 830.60321 99000 -22735.53 -22735.53 -22906.624 -22906.624 330.99214 330.99214 60734.548 60734.548 -1916.0585 -1916.0585 Loop time of 37.6663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.294 ns/day, 10.463 hours/ns, 26.549 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.455 | 37.455 | 37.455 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037227 | 0.037227 | 0.037227 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15592 | 0.15592 | 0.15592 | 0.0 | 0.41 Other | | 0.01794 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.674076447542, Press = 0.0586616512252581 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -22735.53 -22735.53 -22906.624 -22906.624 330.99214 330.99214 60734.548 60734.548 -1916.0585 -1916.0585 100000 -22733.013 -22733.013 -22905.458 -22905.458 333.60705 333.60705 60566.407 60566.407 3014.0589 3014.0589 Loop time of 37.9156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.374 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.704 | 37.704 | 37.704 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036869 | 0.036869 | 0.036869 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15667 | 0.15667 | 0.15667 | 0.0 | 0.41 Other | | 0.0181 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684755303813, Press = -0.0715493660560292 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -22733.013 -22733.013 -22905.458 -22905.458 333.60705 333.60705 60566.407 60566.407 3014.0589 3014.0589 101000 -22735.843 -22735.843 -22904.032 -22904.032 325.37193 325.37193 60738.11 60738.11 -1848.2282 -1848.2282 Loop time of 37.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.438 hours/ns, 26.612 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.367 | 37.367 | 37.367 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03686 | 0.03686 | 0.03686 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15582 | 0.15582 | 0.15582 | 0.0 | 0.41 Other | | 0.01786 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.683701542989, Press = -0.276790052210856 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -22735.843 -22735.843 -22904.032 -22904.032 325.37193 325.37193 60738.11 60738.11 -1848.2282 -1848.2282 102000 -22735.247 -22735.247 -22907.075 -22907.075 332.41215 332.41215 60614.61 60614.61 1534.2331 1534.2331 Loop time of 38.017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.304 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.802 | 37.802 | 37.802 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037198 | 0.037198 | 0.037198 | 0.0 | 0.10 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.42 Other | | 0.01819 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.690661689848, Press = 0.195190326044944 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -22735.247 -22735.247 -22907.075 -22907.075 332.41215 332.41215 60614.61 60614.61 1534.2331 1534.2331 103000 -22730.322 -22730.322 -22906.689 -22906.689 341.19515 341.19515 60698.988 60698.988 -792.17924 -792.17924 Loop time of 38.6184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.727 hours/ns, 25.894 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.403 | 38.403 | 38.403 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037703 | 0.037703 | 0.037703 | 0.0 | 0.10 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.41 Other | | 0.0182 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707773166387, Press = -0.299241773337498 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -22730.322 -22730.322 -22906.689 -22906.689 341.19515 341.19515 60698.988 60698.988 -792.17924 -792.17924 104000 -22738.54 -22738.54 -22908.817 -22908.817 329.41324 329.41324 60642.039 60642.039 522.65113 522.65113 Loop time of 38.1104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.586 hours/ns, 26.240 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.898 | 37.898 | 37.898 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036924 | 0.036924 | 0.036924 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15714 | 0.15714 | 0.15714 | 0.0 | 0.41 Other | | 0.018 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722306906637, Press = 0.104774499108581 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -22738.54 -22738.54 -22908.817 -22908.817 329.41324 329.41324 60642.039 60642.039 522.65113 522.65113 105000 -22735.147 -22735.147 -22906.572 -22906.572 331.6341 331.6341 60665.185 60665.185 56.871234 56.871234 Loop time of 37.8231 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.506 hours/ns, 26.439 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.611 | 37.611 | 37.611 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036953 | 0.036953 | 0.036953 | 0.0 | 0.10 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15647 | 0.15647 | 0.15647 | 0.0 | 0.41 Other | | 0.01814 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735636713106, Press = -0.274024728455471 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -22735.147 -22735.147 -22906.572 -22906.572 331.6341 331.6341 60665.185 60665.185 56.871234 56.871234 106000 -22732.057 -22732.057 -22905.395 -22905.395 335.33344 335.33344 60688.334 60688.334 -462.96007 -462.96007 Loop time of 38.1696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.603 hours/ns, 26.199 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.956 | 37.956 | 37.956 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037366 | 0.037366 | 0.037366 | 0.0 | 0.10 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.41 Other | | 0.01815 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729976726925, Press = 0.227284679658011 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -22732.057 -22732.057 -22905.395 -22905.395 335.33344 335.33344 60688.334 60688.334 -462.96007 -462.96007 107000 -22740.394 -22740.394 -22907.903 -22907.903 324.05723 324.05723 60607.567 60607.567 1506.783 1506.783 Loop time of 37.3933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.311 ns/day, 10.387 hours/ns, 26.743 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.183 | 37.183 | 37.183 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036928 | 0.036928 | 0.036928 | 0.0 | 0.10 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.15499 | 0.15499 | 0.15499 | 0.0 | 0.41 Other | | 0.01792 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715815755586, Press = -0.559274148263954 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -22740.394 -22740.394 -22907.903 -22907.903 324.05723 324.05723 60607.567 60607.567 1506.783 1506.783 108000 -22734.535 -22734.535 -22905.307 -22905.307 330.36933 330.36933 60729.369 60729.369 -1705.54 -1705.54 Loop time of 37.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.489 hours/ns, 26.484 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.547 | 37.547 | 37.547 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037258 | 0.037258 | 0.037258 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15685 | 0.15685 | 0.15685 | 0.0 | 0.42 Other | | 0.01829 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714937463551, Press = 0.170860590243337 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -22734.535 -22734.535 -22905.307 -22905.307 330.36933 330.36933 60729.369 60729.369 -1705.54 -1705.54 109000 -22739.136 -22739.136 -22907.463 -22907.463 325.641 325.641 60618.917 60618.917 1266.0892 1266.0892 Loop time of 38.1889 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.608 hours/ns, 26.186 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.976 | 37.976 | 37.976 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037236 | 0.037236 | 0.037236 | 0.0 | 0.10 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15717 | 0.15717 | 0.15717 | 0.0 | 0.41 Other | | 0.01818 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311946.0 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.986500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696277315968, Press = -0.131807794737797 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -22739.136 -22739.136 -22907.463 -22907.463 325.641 325.641 60618.917 60618.917 1266.0892 1266.0892 110000 -22731.501 -22731.501 -22905.414 -22905.414 336.44533 336.44533 60699.702 60699.702 -825.16206 -825.16206 Loop time of 38.3362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.649 hours/ns, 26.085 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.122 | 38.122 | 38.122 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.10 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.41 Other | | 0.01827 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698381461819, Press = -0.0934996226716003 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -22731.501 -22731.501 -22905.414 -22905.414 336.44533 336.44533 60699.702 60699.702 -825.16206 -825.16206 111000 -22736.077 -22736.077 -22910.404 -22910.404 337.24704 337.24704 60629.888 60629.888 870.56444 870.56444 Loop time of 37.5578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.300 ns/day, 10.433 hours/ns, 26.626 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.346 | 37.346 | 37.346 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037156 | 0.037156 | 0.037156 | 0.0 | 0.10 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.42 Other | | 0.01798 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311950.0 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715751553735, Press = -0.0605249714169611 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -22736.077 -22736.077 -22910.404 -22910.404 337.24704 337.24704 60629.888 60629.888 870.56444 870.56444 112000 -22737.717 -22737.717 -22908.323 -22908.323 330.05 330.05 60704.323 60704.323 -1186.3212 -1186.3212 Loop time of 38.2563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.258 ns/day, 10.627 hours/ns, 26.139 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.043 | 38.043 | 38.043 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037409 | 0.037409 | 0.037409 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15738 | 0.15738 | 0.15738 | 0.0 | 0.41 Other | | 0.01814 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733125352122, Press = -0.225535718877996 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -22737.717 -22737.717 -22908.323 -22908.323 330.05 330.05 60704.323 60704.323 -1186.3212 -1186.3212 113000 -22733.832 -22733.832 -22908.811 -22908.811 338.50974 338.50974 60617.975 60617.975 1340.2962 1340.2962 Loop time of 36.8494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.236 hours/ns, 27.137 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.641 | 36.641 | 36.641 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03643 | 0.03643 | 0.03643 | 0.0 | 0.10 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.42 Other | | 0.01798 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732002436715, Press = 0.121302716017153 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -22733.832 -22733.832 -22908.811 -22908.811 338.50974 338.50974 60617.975 60617.975 1340.2962 1340.2962 114000 -22740.386 -22740.386 -22910.073 -22910.073 328.27073 328.27073 60712.316 60712.316 -1537.5 -1537.5 Loop time of 38.0646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.574 hours/ns, 26.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.852 | 37.852 | 37.852 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037273 | 0.037273 | 0.037273 | 0.0 | 0.10 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.41 Other | | 0.01809 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715639537546, Press = -0.53697480700755 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -22740.386 -22740.386 -22910.073 -22910.073 328.27073 328.27073 60712.316 60712.316 -1537.5 -1537.5 115000 -22733.707 -22733.707 -22907.628 -22907.628 336.46254 336.46254 60641.088 60641.088 734.01511 734.01511 Loop time of 37.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.542 hours/ns, 26.350 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.739 | 37.739 | 37.739 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037381 | 0.037381 | 0.037381 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15709 | 0.15709 | 0.15709 | 0.0 | 0.41 Other | | 0.01816 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709945244703, Press = 0.433792609076934 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -22733.707 -22733.707 -22907.628 -22907.628 336.46254 336.46254 60641.088 60641.088 734.01511 734.01511 116000 -22734.573 -22734.573 -22909.895 -22909.895 339.17326 339.17326 60669.778 60669.778 -186.40424 -186.40424 Loop time of 38.3494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.653 hours/ns, 26.076 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.136 | 38.136 | 38.136 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037513 | 0.037513 | 0.037513 | 0.0 | 0.10 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.41 Other | | 0.01825 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.708550314616, Press = -0.330058785359356 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -22734.573 -22734.573 -22909.895 -22909.895 339.17326 339.17326 60669.778 60669.778 -186.40424 -186.40424 117000 -22738.881 -22738.881 -22910.345 -22910.345 331.70929 331.70929 60670.508 60670.508 -346.87682 -346.87682 Loop time of 38.1983 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.179 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.984 | 37.984 | 37.984 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037254 | 0.037254 | 0.037254 | 0.0 | 0.10 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.41 Other | | 0.01836 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714186071473, Press = 0.128405122446615 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -22738.881 -22738.881 -22910.345 -22910.345 331.70929 331.70929 60670.508 60670.508 -346.87682 -346.87682 118000 -22733.67 -22733.67 -22906.978 -22906.978 335.27716 335.27716 60648.149 60648.149 590.93942 590.93942 Loop time of 38.5039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.971 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.289 | 38.289 | 38.289 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037684 | 0.037684 | 0.037684 | 0.0 | 0.10 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.41 Other | | 0.01843 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709822446592, Press = -0.232257966885608 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -22733.67 -22733.67 -22906.978 -22906.978 335.27716 335.27716 60648.149 60648.149 590.93942 590.93942 119000 -22732.441 -22732.441 -22905.688 -22905.688 335.15728 335.15728 60721.971 60721.971 -1416.1061 -1416.1061 Loop time of 37.6495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.458 hours/ns, 26.561 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.438 | 37.438 | 37.438 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037163 | 0.037163 | 0.037163 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.42 Other | | 0.01815 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712001390386, Press = 0.10485725566137 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -22732.441 -22732.441 -22905.688 -22905.688 335.15728 335.15728 60721.971 60721.971 -1416.1061 -1416.1061 120000 -22735.653 -22735.653 -22909.436 -22909.436 336.19474 336.19474 60565.601 60565.601 2786.7616 2786.7616 Loop time of 37.9396 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.539 hours/ns, 26.358 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.727 | 37.727 | 37.727 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037307 | 0.037307 | 0.037307 | 0.0 | 0.10 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.41 Other | | 0.01828 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705102505608, Press = -0.198189712942778 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -22735.653 -22735.653 -22909.436 -22909.436 336.19474 336.19474 60565.601 60565.601 2786.7616 2786.7616 121000 -22734.398 -22734.398 -22907.182 -22907.182 334.26195 334.26195 60734.675 60734.675 -1940.122 -1940.122 Loop time of 38.1055 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.585 hours/ns, 26.243 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.892 | 37.892 | 37.892 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037317 | 0.037317 | 0.037317 | 0.0 | 0.10 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.15784 | 0.15784 | 0.15784 | 0.0 | 0.41 Other | | 0.01817 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705838790028, Press = -0.0874319972983475 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -22734.398 -22734.398 -22907.182 -22907.182 334.26195 334.26195 60734.675 60734.675 -1940.122 -1940.122 122000 -22736.987 -22736.987 -22905.829 -22905.829 326.63638 326.63638 60612.45 60612.45 1544.6608 1544.6608 Loop time of 37.8929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.390 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.68 | 37.68 | 37.68 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037047 | 0.037047 | 0.037047 | 0.0 | 0.10 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 0.41 Other | | 0.01811 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.710017078523, Press = 0.169733872987052 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -22736.987 -22736.987 -22905.829 -22905.829 326.63638 326.63638 60612.45 60612.45 1544.6608 1544.6608 123000 -22741.274 -22741.274 -22907.592 -22907.592 321.75226 321.75226 60687.327 60687.327 -695.65312 -695.65312 Loop time of 38.0024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.556 hours/ns, 26.314 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.789 | 37.789 | 37.789 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 0.10 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.15758 | 0.15758 | 0.15758 | 0.0 | 0.41 Other | | 0.01809 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712024138712, Press = -0.340375964620398 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -22741.274 -22741.274 -22907.592 -22907.592 321.75226 321.75226 60687.327 60687.327 -695.65312 -695.65312 124000 -22734.689 -22734.689 -22904.918 -22904.918 329.32093 329.32093 60648.069 60648.069 678.99478 678.99478 Loop time of 38.4757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.688 hours/ns, 25.990 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.261 | 38.261 | 38.261 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037504 | 0.037504 | 0.037504 | 0.0 | 0.10 Output | 6.03e-05 | 6.03e-05 | 6.03e-05 | 0.0 | 0.00 Modify | 0.1584 | 0.1584 | 0.1584 | 0.0 | 0.41 Other | | 0.01832 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.69789693742, Press = 0.260000479764832 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -22734.689 -22734.689 -22904.918 -22904.918 329.32093 329.32093 60648.069 60648.069 678.99478 678.99478 125000 -22736.227 -22736.227 -22908.201 -22908.201 332.6968 332.6968 60659.37 60659.37 174.15114 174.15114 Loop time of 38.2786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.633 hours/ns, 26.124 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.065 | 38.065 | 38.065 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037396 | 0.037396 | 0.037396 | 0.0 | 0.10 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.41 Other | | 0.01825 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702953235453, Press = -0.352358492596757 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -22736.227 -22736.227 -22908.201 -22908.201 332.6968 332.6968 60659.37 60659.37 174.15114 174.15114 126000 -22735.489 -22735.489 -22909.074 -22909.074 335.81222 335.81222 60705.386 60705.386 -1241.8047 -1241.8047 Loop time of 38.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.645 hours/ns, 26.095 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.107 | 38.107 | 38.107 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037507 | 0.037507 | 0.037507 | 0.0 | 0.10 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.41 Other | | 0.01815 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709864382916, Press = 0.352027299804646 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -22735.489 -22735.489 -22909.074 -22909.074 335.81222 335.81222 60705.386 60705.386 -1241.8047 -1241.8047 127000 -22734.523 -22734.523 -22906.37 -22906.37 332.45001 332.45001 60603.099 60603.099 1902.6832 1902.6832 Loop time of 38.0359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.566 hours/ns, 26.291 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.823 | 37.823 | 37.823 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037133 | 0.037133 | 0.037133 | 0.0 | 0.10 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.1574 | 0.1574 | 0.1574 | 0.0 | 0.41 Other | | 0.01813 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731905406186, Press = -0.356038580993637 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -22734.523 -22734.523 -22906.37 -22906.37 332.45001 332.45001 60603.099 60603.099 1902.6832 1902.6832 128000 -22734.951 -22734.951 -22907.434 -22907.434 333.68016 333.68016 60699.302 60699.302 -890.41866 -890.41866 Loop time of 38.765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.768 hours/ns, 25.796 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.551 | 38.551 | 38.551 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037502 | 0.037502 | 0.037502 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.41 Other | | 0.01834 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311996.0 ave 311996 max 311996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311996 Ave neighs/atom = 77.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734555233757, Press = 0.0438696805819409 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -22734.951 -22734.951 -22907.434 -22907.434 333.68016 333.68016 60699.302 60699.302 -890.41866 -890.41866 129000 -22737.516 -22737.516 -22909.524 -22909.524 332.76135 332.76135 60637.285 60637.285 684.44882 684.44882 Loop time of 38.6272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.730 hours/ns, 25.889 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.412 | 38.412 | 38.412 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037443 | 0.037443 | 0.037443 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.41 Other | | 0.01838 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738339046498, Press = 0.0192402598551817 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -22737.516 -22737.516 -22909.524 -22909.524 332.76135 332.76135 60637.285 60637.285 684.44882 684.44882 130000 -22731.957 -22731.957 -22907.843 -22907.843 340.26278 340.26278 60704.507 60704.507 -1056.8686 -1056.8686 Loop time of 38.0526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.570 hours/ns, 26.279 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.84 | 37.84 | 37.84 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037086 | 0.037086 | 0.037086 | 0.0 | 0.10 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.41 Other | | 0.01815 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741951150186, Press = -0.16569384835571 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -22731.957 -22731.957 -22907.843 -22907.843 340.26278 340.26278 60704.507 60704.507 -1056.8686 -1056.8686 131000 -22736.553 -22736.553 -22910.807 -22910.807 337.10752 337.10752 60605.115 60605.115 1572.9605 1572.9605 Loop time of 38.1648 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.601 hours/ns, 26.202 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.952 | 37.952 | 37.952 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037239 | 0.037239 | 0.037239 | 0.0 | 0.10 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.41 Other | | 0.01818 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761519208931, Press = 0.363760965507433 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -22736.553 -22736.553 -22910.807 -22910.807 337.10752 337.10752 60605.115 60605.115 1572.9605 1572.9605 132000 -22733.325 -22733.325 -22907.524 -22907.524 336.99926 336.99926 60707.504 60707.504 -1139.0359 -1139.0359 Loop time of 37.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.379 hours/ns, 26.763 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.154 | 37.154 | 37.154 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036998 | 0.036998 | 0.036998 | 0.0 | 0.10 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.42 Other | | 0.01789 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988.0 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768248309372, Press = -0.554620269278513 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -22733.325 -22733.325 -22907.524 -22907.524 336.99926 336.99926 60707.504 60707.504 -1139.0359 -1139.0359 133000 -22733.755 -22733.755 -22903.93 -22903.93 329.21405 329.21405 60671.22 60671.22 38.436024 38.436024 Loop time of 37.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.691 | 37.691 | 37.691 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037003 | 0.037003 | 0.037003 | 0.0 | 0.10 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.44 Other | | 0.01834 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772607572932, Press = 0.273533261455382 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -22733.755 -22733.755 -22903.93 -22903.93 329.21405 329.21405 60671.22 60671.22 38.436024 38.436024 134000 -22733.003 -22733.003 -22906.368 -22906.368 335.38542 335.38542 60645.197 60645.197 744.87707 744.87707 Loop time of 41.6179 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.561 hours/ns, 24.028 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.402 | 41.402 | 41.402 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037506 | 0.037506 | 0.037506 | 0.0 | 0.09 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.39 Other | | 0.01817 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791619234018, Press = -0.240213680403367 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -22733.003 -22733.003 -22906.368 -22906.368 335.38542 335.38542 60645.197 60645.197 744.87707 744.87707 135000 -22733.75 -22733.75 -22904.505 -22904.505 330.33718 330.33718 60699.791 60699.791 -798.62028 -798.62028 Loop time of 48.5481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.486 hours/ns, 20.598 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.302 | 48.302 | 48.302 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039702 | 0.039702 | 0.039702 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18751 | 0.18751 | 0.18751 | 0.0 | 0.39 Other | | 0.01896 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794530576074, Press = 0.13705988304536 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -22733.75 -22733.75 -22904.505 -22904.505 330.33718 330.33718 60699.791 60699.791 -798.62028 -798.62028 136000 -22731.796 -22731.796 -22905.408 -22905.408 335.86395 335.86395 60609.629 60609.629 1807.0636 1807.0636 Loop time of 46.5939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.943 hours/ns, 21.462 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.371 | 46.371 | 46.371 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038421 | 0.038421 | 0.038421 | 0.0 | 0.08 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.16515 | 0.16515 | 0.16515 | 0.0 | 0.35 Other | | 0.01894 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819773184653, Press = -0.131069467865792 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -22731.796 -22731.796 -22905.408 -22905.408 335.86395 335.86395 60609.629 60609.629 1807.0636 1807.0636 137000 -22734.298 -22734.298 -22903.69 -22903.69 327.69896 327.69896 60804.909 60804.909 -3688.426 -3688.426 Loop time of 49.0093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.614 hours/ns, 20.404 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.766 | 48.766 | 48.766 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038987 | 0.038987 | 0.038987 | 0.0 | 0.08 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18524 | 0.18524 | 0.18524 | 0.0 | 0.38 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.826342978258, Press = -0.0128271539744149 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -22734.298 -22734.298 -22903.69 -22903.69 327.69896 327.69896 60804.909 60804.909 -3688.426 -3688.426 138000 -22738.214 -22738.214 -22908.227 -22908.227 328.90231 328.90231 60600.318 60600.318 1776.1316 1776.1316 Loop time of 47.9406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.317 hours/ns, 20.859 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.697 | 47.697 | 47.697 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 0.09 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.18416 | 0.18416 | 0.18416 | 0.0 | 0.38 Other | | 0.01872 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825559196285, Press = 0.0887632685502068 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -22738.214 -22738.214 -22908.227 -22908.227 328.90231 328.90231 60600.318 60600.318 1776.1316 1776.1316 139000 -22733.337 -22733.337 -22907.926 -22907.926 337.75272 337.75272 60703.938 60703.938 -1108.5877 -1108.5877 Loop time of 47.3402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.150 hours/ns, 21.124 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.119 | 47.119 | 47.119 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1642 | 0.1642 | 0.1642 | 0.0 | 0.35 Other | | 0.01887 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827993990276, Press = -0.170884645542484 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -22733.337 -22733.337 -22907.926 -22907.926 337.75272 337.75272 60703.938 60703.938 -1108.5877 -1108.5877 140000 -22730.78 -22730.78 -22903.538 -22903.538 334.21144 334.21144 60645.994 60645.994 853.78191 853.78191 Loop time of 50.1189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.922 hours/ns, 19.953 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.857 | 49.857 | 49.857 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058515 | 0.058515 | 0.058515 | 0.0 | 0.12 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18505 | 0.18505 | 0.18505 | 0.0 | 0.37 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830880500652, Press = 0.189346070713729 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -22730.78 -22730.78 -22903.538 -22903.538 334.21144 334.21144 60645.994 60645.994 853.78191 853.78191 141000 -22734.092 -22734.092 -22906.167 -22906.167 332.892 332.892 60686.855 60686.855 -554.43712 -554.43712 Loop time of 46.0511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.792 hours/ns, 21.715 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.828 | 45.828 | 45.828 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038567 | 0.038567 | 0.038567 | 0.0 | 0.08 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.16622 | 0.16622 | 0.16622 | 0.0 | 0.36 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827240570177, Press = -0.331584372250652 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -22734.092 -22734.092 -22906.167 -22906.167 332.892 332.892 60686.855 60686.855 -554.43712 -554.43712 142000 -22735.043 -22735.043 -22907.814 -22907.814 334.23601 334.23601 60653.247 60653.247 297.60527 297.60527 Loop time of 47.8123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.281 hours/ns, 20.915 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.558 | 47.558 | 47.558 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038719 | 0.038719 | 0.038719 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.19144 | 0.19144 | 0.19144 | 0.0 | 0.40 Other | | 0.0241 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940.0 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82305450389, Press = 0.664249153966662 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -22735.043 -22735.043 -22907.814 -22907.814 334.23601 334.23601 60653.247 60653.247 297.60527 297.60527 143000 -22730.564 -22730.564 -22903.936 -22903.936 335.39996 335.39996 60656.391 60656.391 548.70892 548.70892 Loop time of 50.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.145 hours/ns, 19.638 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.672 | 50.672 | 50.672 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038591 | 0.038591 | 0.038591 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19159 | 0.19159 | 0.19159 | 0.0 | 0.38 Other | | 0.01891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820011064079, Press = -0.290676825257802 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -22730.564 -22730.564 -22903.936 -22903.936 335.39996 335.39996 60656.391 60656.391 548.70892 548.70892 144000 -22738.149 -22738.149 -22909.59 -22909.59 331.66558 331.66558 60681.555 60681.555 -601.23041 -601.23041 Loop time of 49.7852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.829 hours/ns, 20.086 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.514 | 49.514 | 49.514 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058189 | 0.058189 | 0.058189 | 0.0 | 0.12 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.19425 | 0.19425 | 0.19425 | 0.0 | 0.39 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825419751755, Press = 0.184456782029549 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -22738.149 -22738.149 -22909.59 -22909.59 331.66558 331.66558 60681.555 60681.555 -601.23041 -601.23041 145000 -22735.259 -22735.259 -22908.626 -22908.626 335.38938 335.38938 60636.005 60636.005 814.3156 814.3156 Loop time of 50.087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.913 hours/ns, 19.965 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.767 | 49.767 | 49.767 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08149 | 0.08149 | 0.08149 | 0.0 | 0.16 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.21972 | 0.21972 | 0.21972 | 0.0 | 0.44 Other | | 0.01887 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83077012525, Press = -0.146876394600383 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -22735.259 -22735.259 -22908.626 -22908.626 335.38938 335.38938 60636.005 60636.005 814.3156 814.3156 146000 -22736.875 -22736.875 -22908.581 -22908.581 332.17512 332.17512 60718.939 60718.939 -1557.11 -1557.11 Loop time of 49.3247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.701 hours/ns, 20.274 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.983 | 48.983 | 48.983 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078349 | 0.078349 | 0.078349 | 0.0 | 0.16 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24422 | 0.24422 | 0.24422 | 0.0 | 0.50 Other | | 0.01895 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836299025358, Press = 0.129919030000605 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -22736.875 -22736.875 -22908.581 -22908.581 332.17512 332.17512 60718.939 60718.939 -1557.11 -1557.11 147000 -22738.393 -22738.393 -22910.997 -22910.997 333.91323 333.91323 60567.922 60567.922 2578.3258 2578.3258 Loop time of 47.3364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.149 hours/ns, 21.125 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.115 | 47.115 | 47.115 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039794 | 0.039794 | 0.039794 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16327 | 0.16327 | 0.16327 | 0.0 | 0.34 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845181158339, Press = -0.0686986944364486 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -22738.393 -22738.393 -22910.997 -22910.997 333.91323 333.91323 60567.922 60567.922 2578.3258 2578.3258 148000 -22733.617 -22733.617 -22904.844 -22904.844 331.2497 331.2497 60763.552 60763.552 -2614.4605 -2614.4605 Loop time of 49.885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.857 hours/ns, 20.046 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.621 | 49.621 | 49.621 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20738 | 0.20738 | 0.20738 | 0.0 | 0.42 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843890699633, Press = -0.0128139701199444 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -22733.617 -22733.617 -22904.844 -22904.844 331.2497 331.2497 60763.552 60763.552 -2614.4605 -2614.4605 149000 -22737.988 -22737.988 -22910.168 -22910.168 333.09305 333.09305 60631.832 60631.832 766.97387 766.97387 Loop time of 52.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.549 hours/ns, 19.093 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.134 | 52.134 | 52.134 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038437 | 0.038437 | 0.038437 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18491 | 0.18491 | 0.18491 | 0.0 | 0.35 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857168402781, Press = 0.11169317831206 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -22737.988 -22737.988 -22910.168 -22910.168 333.09305 333.09305 60631.832 60631.832 766.97387 766.97387 150000 -22733.659 -22733.659 -22908.707 -22908.707 338.64087 338.64087 60696.357 60696.357 -901.18335 -901.18335 Loop time of 52.7859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.663 hours/ns, 18.944 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.506 | 52.506 | 52.506 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2226 | 0.2226 | 0.2226 | 0.0 | 0.42 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860680123212, Press = -0.0729656819115248 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -22733.659 -22733.659 -22908.707 -22908.707 338.64087 338.64087 60696.357 60696.357 -901.18335 -901.18335 151000 -22740.94 -22740.94 -22910.19 -22910.19 327.4266 327.4266 60630.108 60630.108 833.04144 833.04144 Loop time of 51.1023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.195 hours/ns, 19.569 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.841 | 50.841 | 50.841 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038449 | 0.038449 | 0.038449 | 0.0 | 0.08 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.20423 | 0.20423 | 0.20423 | 0.0 | 0.40 Other | | 0.01864 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850380632434, Press = 0.213592141473449 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -22740.94 -22740.94 -22910.19 -22910.19 327.4266 327.4266 60630.108 60630.108 833.04144 833.04144 152000 -22731.527 -22731.527 -22903.552 -22903.552 332.79574 332.79574 60697.353 60697.353 -621.16673 -621.16673 Loop time of 48.1743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.382 hours/ns, 20.758 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.933 | 47.933 | 47.933 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.38 Other | | 0.01886 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311992.0 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846347901377, Press = -0.370687492458829 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -22731.527 -22731.527 -22903.552 -22903.552 332.79574 332.79574 60697.353 60697.353 -621.16673 -621.16673 153000 -22737.651 -22737.651 -22908.55 -22908.55 330.61588 330.61588 60668.8 60668.8 -148.02838 -148.02838 Loop time of 46.672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.964 hours/ns, 21.426 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.432 | 46.432 | 46.432 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038123 | 0.038123 | 0.038123 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18289 | 0.18289 | 0.18289 | 0.0 | 0.39 Other | | 0.01878 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857539630493, Press = 0.497991555262382 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -22737.651 -22737.651 -22908.55 -22908.55 330.61588 330.61588 60668.8 60668.8 -148.02838 -148.02838 154000 -22733.943 -22733.943 -22905.52 -22905.52 331.92682 331.92682 60654.381 60654.381 496.85555 496.85555 Loop time of 46.6571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.960 hours/ns, 21.433 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.424 | 46.424 | 46.424 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048448 | 0.048448 | 0.048448 | 0.0 | 0.10 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.36 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856415866179, Press = -0.145203211048607 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -22733.943 -22733.943 -22905.52 -22905.52 331.92682 331.92682 60654.381 60654.381 496.85555 496.85555 155000 -22738.439 -22738.439 -22907.771 -22907.771 327.58368 327.58368 60681.593 60681.593 -500.35423 -500.35423 Loop time of 45.7408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.706 hours/ns, 21.862 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.52 | 45.52 | 45.52 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 0.08 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16384 | 0.16384 | 0.16384 | 0.0 | 0.36 Other | | 0.01896 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851067418485, Press = 0.15485640903591 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -22738.439 -22738.439 -22907.771 -22907.771 327.58368 327.58368 60681.593 60681.593 -500.35423 -500.35423 156000 -22729.985 -22729.985 -22905.618 -22905.618 339.77522 339.77522 60645.98 60645.98 808.43177 808.43177 Loop time of 45.4705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.631 hours/ns, 21.992 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.242 | 45.242 | 45.242 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046076 | 0.046076 | 0.046076 | 0.0 | 0.10 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.36 Other | | 0.01858 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863387151886, Press = -0.0730944042735753 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -22729.985 -22729.985 -22905.618 -22905.618 339.77522 339.77522 60645.98 60645.98 808.43177 808.43177 157000 -22734.012 -22734.012 -22902.011 -22902.011 325.00579 325.00579 60733.174 60733.174 -1608.4652 -1608.4652 Loop time of 43.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.114 hours/ns, 22.931 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.39 | 43.39 | 43.39 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038129 | 0.038129 | 0.038129 | 0.0 | 0.09 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.16317 | 0.16317 | 0.16317 | 0.0 | 0.37 Other | | 0.01859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871484876316, Press = 0.0498628716764483 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -22734.012 -22734.012 -22902.011 -22902.011 325.00579 325.00579 60733.174 60733.174 -1608.4652 -1608.4652 158000 -22735.161 -22735.161 -22907.855 -22907.855 334.08893 334.08893 60580.372 60580.372 2419.1808 2419.1808 Loop time of 43.6573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.127 hours/ns, 22.906 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.412 | 43.412 | 43.412 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039399 | 0.039399 | 0.039399 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 0.43 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882858902561, Press = 0.231222222740909 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -22735.161 -22735.161 -22907.855 -22907.855 334.08893 334.08893 60580.372 60580.372 2419.1808 2419.1808 159000 -22734.638 -22734.638 -22907.355 -22907.355 334.13376 334.13376 60708.316 60708.316 -1122.0324 -1122.0324 Loop time of 43.6114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.114 hours/ns, 22.930 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.353 | 43.353 | 43.353 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05389 | 0.05389 | 0.05389 | 0.0 | 0.12 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16521 | 0.16521 | 0.16521 | 0.0 | 0.38 Other | | 0.03893 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882359630448, Press = -0.162173066447123 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -22734.638 -22734.638 -22907.355 -22907.355 334.13376 334.13376 60708.316 60708.316 -1122.0324 -1122.0324 160000 -22734.816 -22734.816 -22908.259 -22908.259 335.53688 335.53688 60650.158 60650.158 433.33254 433.33254 Loop time of 45.7831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.718 hours/ns, 21.842 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.539 | 45.539 | 45.539 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039186 | 0.039186 | 0.039186 | 0.0 | 0.09 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18567 | 0.18567 | 0.18567 | 0.0 | 0.41 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898060513502, Press = 0.134084352652189 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -22734.816 -22734.816 -22908.259 -22908.259 335.53688 335.53688 60650.158 60650.158 433.33254 433.33254 161000 -22731.8 -22731.8 -22903.757 -22903.757 332.66291 332.66291 60690.185 60690.185 -424.85251 -424.85251 Loop time of 51.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.422 hours/ns, 19.261 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.627 | 51.627 | 51.627 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067351 | 0.067351 | 0.067351 | 0.0 | 0.13 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.20379 | 0.20379 | 0.20379 | 0.0 | 0.39 Other | | 0.01884 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899325817589, Press = -0.0546506968356291 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -22731.8 -22731.8 -22903.757 -22903.757 332.66291 332.66291 60690.185 60690.185 -424.85251 -424.85251 162000 -22735.273 -22735.273 -22907.102 -22907.102 332.41621 332.41621 60657.387 60657.387 265.78793 265.78793 Loop time of 63.3593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.600 hours/ns, 15.783 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.049 | 63.049 | 63.049 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088183 | 0.088183 | 0.088183 | 0.0 | 0.14 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20313 | 0.20313 | 0.20313 | 0.0 | 0.32 Other | | 0.01863 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892371929915, Press = 0.144053281283217 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -22735.273 -22735.273 -22907.102 -22907.102 332.41621 332.41621 60657.387 60657.387 265.78793 265.78793 163000 -22730.037 -22730.037 -22906.756 -22906.756 341.87504 341.87504 60672.978 60672.978 -82.818127 -82.818127 Loop time of 58.7775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.327 hours/ns, 17.013 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.415 | 58.415 | 58.415 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05966 | 0.05966 | 0.05966 | 0.0 | 0.10 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.26452 | 0.26452 | 0.26452 | 0.0 | 0.45 Other | | 0.03875 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89547582365, Press = -0.199682660370141 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -22730.037 -22730.037 -22906.756 -22906.756 341.87504 341.87504 60672.978 60672.978 -82.818127 -82.818127 164000 -22736.597 -22736.597 -22907.432 -22907.432 330.49129 330.49129 60699.669 60699.669 -938.03393 -938.03393 Loop time of 58.8409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.345 hours/ns, 16.995 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 | 58.471 | 58.471 | 58.471 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043069 | 0.043069 | 0.043069 | 0.0 | 0.07 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.29303 | 0.29303 | 0.29303 | 0.0 | 0.50 Other | | 0.03362 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904912235827, Press = 0.284432854392683 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -22736.597 -22736.597 -22907.432 -22907.432 330.49129 330.49129 60699.669 60699.669 -938.03393 -938.03393 165000 -22734.362 -22734.362 -22905.664 -22905.664 331.39381 331.39381 60621.852 60621.852 1407.8039 1407.8039 Loop time of 65.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.277 hours/ns, 15.198 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.498 | 65.498 | 65.498 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03823 | 0.03823 | 0.03823 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.2433 | 0.2433 | 0.2433 | 0.0 | 0.37 Other | | 0.01877 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919869485039, Press = -0.122057790476013 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -22734.362 -22734.362 -22905.664 -22905.664 331.39381 331.39381 60621.852 60621.852 1407.8039 1407.8039 166000 -22731.123 -22731.123 -22905.887 -22905.887 338.09141 338.09141 60718.946 60718.946 -1328.3438 -1328.3438 Loop time of 76.6353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.288 hours/ns, 13.049 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.326 | 76.326 | 76.326 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088179 | 0.088179 | 0.088179 | 0.0 | 0.12 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18191 | 0.18191 | 0.18191 | 0.0 | 0.24 Other | | 0.03889 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925382678929, Press = 0.120657941528965 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -22731.123 -22731.123 -22905.887 -22905.887 338.09141 338.09141 60718.946 60718.946 -1328.3438 -1328.3438 167000 -22735.525 -22735.525 -22903.806 -22903.806 325.55059 325.55059 60640.073 60640.073 923.28105 923.28105 Loop time of 80.1614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.267 hours/ns, 12.475 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.77 | 79.77 | 79.77 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058397 | 0.058397 | 0.058397 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.27382 | 0.27382 | 0.27382 | 0.0 | 0.34 Other | | 0.05903 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926122500342, Press = 0.041164097994857 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -22735.525 -22735.525 -22903.806 -22903.806 325.55059 325.55059 60640.073 60640.073 923.28105 923.28105 168000 -22732.595 -22732.595 -22905.566 -22905.566 334.62506 334.62506 60684.746 60684.746 -445.07696 -445.07696 Loop time of 80.0647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.240 hours/ns, 12.490 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.645 | 79.645 | 79.645 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05821 | 0.05821 | 0.05821 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.32283 | 0.32283 | 0.32283 | 0.0 | 0.40 Other | | 0.0388 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931515422049, Press = -0.0275117332099865 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -22732.595 -22732.595 -22905.566 -22905.566 334.62506 334.62506 60684.746 60684.746 -445.07696 -445.07696 169000 -22735.143 -22735.143 -22908.25 -22908.25 334.88619 334.88619 60646.441 60646.441 479.27305 479.27305 Loop time of 82.8606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.017 hours/ns, 12.068 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.455 | 82.455 | 82.455 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099537 | 0.099537 | 0.099537 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2776 | 0.2776 | 0.2776 | 0.0 | 0.34 Other | | 0.02871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93546390234, Press = 0.0507450466202458 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -22735.143 -22735.143 -22908.25 -22908.25 334.88619 334.88619 60646.441 60646.441 479.27305 479.27305 170000 -22739.621 -22739.621 -22910.903 -22910.903 331.35802 331.35802 60687.717 60687.717 -904.78876 -904.78876 Loop time of 83.0274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.063 hours/ns, 12.044 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.501 | 82.501 | 82.501 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.14 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.35263 | 0.35263 | 0.35263 | 0.0 | 0.42 Other | | 0.05469 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939321444853, Press = -0.0171692140152453 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -22739.621 -22739.621 -22910.903 -22910.903 331.35802 331.35802 60687.717 60687.717 -904.78876 -904.78876 171000 -22732.725 -22732.725 -22906.169 -22906.169 335.53942 335.53942 60625.892 60625.892 1272.6858 1272.6858 Loop time of 79.7671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.158 hours/ns, 12.536 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.407 | 79.407 | 79.407 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093691 | 0.093691 | 0.093691 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.22778 | 0.22778 | 0.22778 | 0.0 | 0.29 Other | | 0.03876 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93314700653, Press = 0.11412064196278 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -22732.725 -22732.725 -22906.169 -22906.169 335.53942 335.53942 60625.892 60625.892 1272.6858 1272.6858 172000 -22739.767 -22739.767 -22908.87 -22908.87 327.14204 327.14204 60703.755 60703.755 -1243.227 -1243.227 Loop time of 81.2461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.568 hours/ns, 12.308 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 | 80.777 | 80.777 | 80.777 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088048 | 0.088048 | 0.088048 | 0.0 | 0.11 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.36266 | 0.36266 | 0.36266 | 0.0 | 0.45 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923627347019, Press = -0.0969644584339843 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -22739.767 -22739.767 -22908.87 -22908.87 327.14204 327.14204 60703.755 60703.755 -1243.227 -1243.227 173000 -22733.945 -22733.945 -22908.151 -22908.151 337.01279 337.01279 60628.304 60628.304 1064.1095 1064.1095 Loop time of 82.8767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.021 hours/ns, 12.066 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.417 | 82.417 | 82.417 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078261 | 0.078261 | 0.078261 | 0.0 | 0.09 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.32221 | 0.32221 | 0.32221 | 0.0 | 0.39 Other | | 0.05876 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923051977971, Press = 0.272227247094976 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -22733.945 -22733.945 -22908.151 -22908.151 337.01279 337.01279 60628.304 60628.304 1064.1095 1064.1095 174000 -22735.056 -22735.056 -22906.528 -22906.528 331.72362 331.72362 60680.378 60680.378 -405.97668 -405.97668 Loop time of 85.0229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.617 hours/ns, 11.762 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.467 | 84.467 | 84.467 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081891 | 0.081891 | 0.081891 | 0.0 | 0.10 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.39489 | 0.39489 | 0.39489 | 0.0 | 0.46 Other | | 0.07922 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914757865474, Press = -0.240054005140387 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -22735.056 -22735.056 -22906.528 -22906.528 331.72362 331.72362 60680.378 60680.378 -405.97668 -405.97668 175000 -22732.093 -22732.093 -22903.477 -22903.477 331.5522 331.5522 60671.1 60671.1 152.8852 152.8852 Loop time of 76.1223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.145 hours/ns, 13.137 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.655 | 75.655 | 75.655 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077927 | 0.077927 | 0.077927 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.35066 | 0.35066 | 0.35066 | 0.0 | 0.46 Other | | 0.03868 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917305014876, Press = 0.166204919753926 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -22732.093 -22732.093 -22903.477 -22903.477 331.5522 331.5522 60671.1 60671.1 152.8852 152.8852 176000 -22735.999 -22735.999 -22906.516 -22906.516 329.8778 329.8778 60661.849 60661.849 175.31257 175.31257 Loop time of 81.7274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.702 hours/ns, 12.236 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 | 81.205 | 81.205 | 81.205 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.15 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.383 | 0.383 | 0.383 | 0.0 | 0.47 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91980539463, Press = -0.0535868156133682 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -22735.999 -22735.999 -22906.516 -22906.516 329.8778 329.8778 60661.849 60661.849 175.31257 175.31257 177000 -22734.807 -22734.807 -22906.147 -22906.147 331.46898 331.46898 60674.495 60674.495 -154.18649 -154.18649 Loop time of 82.1206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.811 hours/ns, 12.177 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.601 | 81.601 | 81.601 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04915 | 0.04915 | 0.04915 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.42159 | 0.42159 | 0.42159 | 0.0 | 0.51 Other | | 0.04886 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918510821999, Press = 0.0278312021017167 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -22734.807 -22734.807 -22906.147 -22906.147 331.46898 331.46898 60674.495 60674.495 -154.18649 -154.18649 178000 -22739.396 -22739.396 -22910.842 -22910.842 331.67356 331.67356 60638.284 60638.284 589.52808 589.52808 Loop time of 83.0276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.063 hours/ns, 12.044 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.644 | 82.644 | 82.644 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058891 | 0.058891 | 0.058891 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.30492 | 0.30492 | 0.30492 | 0.0 | 0.37 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905247469082, Press = 0.0325884815858248 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -22739.396 -22739.396 -22910.842 -22910.842 331.67356 331.67356 60638.284 60638.284 589.52808 589.52808 179000 -22733.64 -22733.64 -22907.031 -22907.031 335.43784 335.43784 60718.613 60718.613 -1391.4307 -1391.4307 Loop time of 82.8303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.008 hours/ns, 12.073 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.46 | 82.46 | 82.46 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078232 | 0.078232 | 0.078232 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.27299 | 0.27299 | 0.27299 | 0.0 | 0.33 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905823172946, Press = -0.139878220357085 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -22733.64 -22733.64 -22907.031 -22907.031 335.43784 335.43784 60718.613 60718.613 -1391.4307 -1391.4307 180000 -22737.138 -22737.138 -22907.402 -22907.402 329.38668 329.38668 60610.752 60610.752 1553.0365 1553.0365 Loop time of 74.7763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.771 hours/ns, 13.373 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.437 | 74.437 | 74.437 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038152 | 0.038152 | 0.038152 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.26275 | 0.26275 | 0.26275 | 0.0 | 0.35 Other | | 0.03863 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90642773091, Press = 0.219651982952709 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -22737.138 -22737.138 -22907.402 -22907.402 329.38668 329.38668 60610.752 60610.752 1553.0365 1553.0365 181000 -22737.171 -22737.171 -22910.176 -22910.176 334.68894 334.68894 60682.249 60682.249 -648.73055 -648.73055 Loop time of 73.2611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.350 hours/ns, 13.650 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 | 73.001 | 73.001 | 73.001 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038333 | 0.038333 | 0.038333 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.28 Other | | 0.01873 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919720064201, Press = -0.278637972691761 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -22737.171 -22737.171 -22910.176 -22910.176 334.68894 334.68894 60682.249 60682.249 -648.73055 -648.73055 182000 -22734.548 -22734.548 -22906.384 -22906.384 332.42898 332.42898 60671.583 60671.583 -56.182416 -56.182416 Loop time of 77.4086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.502 hours/ns, 12.918 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.008 | 77.008 | 77.008 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097959 | 0.097959 | 0.097959 | 0.0 | 0.13 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.26427 | 0.26427 | 0.26427 | 0.0 | 0.34 Other | | 0.03857 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916111758473, Press = 0.168636544062958 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -22734.548 -22734.548 -22906.384 -22906.384 332.42898 332.42898 60671.583 60671.583 -56.182416 -56.182416 183000 -22745.696 -22745.696 -22913.14 -22913.14 323.93234 323.93234 60631.736 60631.736 542.79597 542.79597 Loop time of 70.0012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.445 hours/ns, 14.285 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.529 | 69.529 | 69.529 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061484 | 0.061484 | 0.061484 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.37148 | 0.37148 | 0.37148 | 0.0 | 0.53 Other | | 0.03886 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311990.0 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.997500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905228317471, Press = -0.0405572424610126 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -22745.696 -22745.696 -22913.14 -22913.14 323.93234 323.93234 60631.736 60631.736 542.79597 542.79597 184000 -22732.691 -22732.691 -22903.307 -22903.307 330.06808 330.06808 60678.037 60678.037 -80.273667 -80.273667 Loop time of 74.0826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.578 hours/ns, 13.498 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.765 | 73.765 | 73.765 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04805 | 0.04805 | 0.04805 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 0.31 Other | | 0.03851 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311990.0 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.997500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899753656392, Press = 0.0545012571025233 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -22732.691 -22732.691 -22903.307 -22903.307 330.06808 330.06808 60678.037 60678.037 -80.273667 -80.273667 185000 -22735.745 -22735.745 -22905.445 -22905.445 328.29534 328.29534 60642.605 60642.605 792.04537 792.04537 Loop time of 69.2449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.235 hours/ns, 14.441 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.882 | 68.882 | 68.882 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078124 | 0.078124 | 0.078124 | 0.0 | 0.11 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.26599 | 0.26599 | 0.26599 | 0.0 | 0.38 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900422901448, Press = -0.036078531693851 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -22735.745 -22735.745 -22905.445 -22905.445 328.29534 328.29534 60642.605 60642.605 792.04537 792.04537 186000 -22736.881 -22736.881 -22906.422 -22906.422 327.98676 327.98676 60715.389 60715.389 -1376.2711 -1376.2711 Loop time of 63.1079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.530 hours/ns, 15.846 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 | 62.748 | 62.748 | 62.748 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 0.19 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.32 Other | | 0.03788 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901668941981, Press = -0.0158479599496185 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -22736.881 -22736.881 -22906.422 -22906.422 327.98676 327.98676 60715.389 60715.389 -1376.2711 -1376.2711 187000 -22735.094 -22735.094 -22907.697 -22907.697 333.91154 333.91154 60584.938 60584.938 2341.4367 2341.4367 Loop time of 66.0385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.344 hours/ns, 15.143 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.751 | 65.751 | 65.751 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047815 | 0.047815 | 0.047815 | 0.0 | 0.07 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.20144 | 0.20144 | 0.20144 | 0.0 | 0.31 Other | | 0.03847 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907195856872, Press = 0.128387688970772 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -22735.094 -22735.094 -22907.697 -22907.697 333.91154 333.91154 60584.938 60584.938 2341.4367 2341.4367 188000 -22738.591 -22738.591 -22907.663 -22907.663 327.08231 327.08231 60715.58 60715.58 -1460.1167 -1460.1167 Loop time of 61.2122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.003 hours/ns, 16.337 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.933 | 60.933 | 60.933 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057819 | 0.057819 | 0.057819 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20225 | 0.20225 | 0.20225 | 0.0 | 0.33 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892549767729, Press = -0.217294354465735 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -22738.591 -22738.591 -22907.663 -22907.663 327.08231 327.08231 60715.58 60715.58 -1460.1167 -1460.1167 189000 -22734.973 -22734.973 -22903.808 -22903.808 326.62305 326.62305 60654.543 60654.543 538.3289 538.3289 Loop time of 63.9866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.774 hours/ns, 15.628 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.632 | 63.632 | 63.632 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068603 | 0.068603 | 0.068603 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.26722 | 0.26722 | 0.26722 | 0.0 | 0.42 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892481345309, Press = 0.146893850537576 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -22734.973 -22734.973 -22903.808 -22903.808 326.62305 326.62305 60654.543 60654.543 538.3289 538.3289 190000 -22735.283 -22735.283 -22907.791 -22907.791 333.72946 333.72946 60661.542 60661.542 34.220194 34.220194 Loop time of 63.2747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.576 hours/ns, 15.804 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.943 | 62.943 | 62.943 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04328 | 0.04328 | 0.04328 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.22941 | 0.22941 | 0.22941 | 0.0 | 0.36 Other | | 0.05886 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891412892809, Press = -0.0913923774063705 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -22735.283 -22735.283 -22907.791 -22907.791 333.72946 333.72946 60661.542 60661.542 34.220194 34.220194 191000 -22725.254 -22725.254 -22901.889 -22901.889 341.71162 341.71162 60701.655 60701.655 -481.15671 -481.15671 Loop time of 59.975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.660 hours/ns, 16.674 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.695 | 59.695 | 59.695 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057887 | 0.057887 | 0.057887 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20337 | 0.20337 | 0.20337 | 0.0 | 0.34 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904851252133, Press = 0.0879068864740587 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -22725.254 -22725.254 -22901.889 -22901.889 341.71162 341.71162 60701.655 60701.655 -481.15671 -481.15671 192000 -22735.899 -22735.899 -22908.598 -22908.598 334.09851 334.09851 60591.075 60591.075 2075.6458 2075.6458 Loop time of 54.3354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.404 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.017 | 54.017 | 54.017 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097807 | 0.097807 | 0.097807 | 0.0 | 0.18 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20186 | 0.20186 | 0.20186 | 0.0 | 0.37 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91100550851, Press = -0.0887187715860601 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -22735.899 -22735.899 -22908.598 -22908.598 334.09851 334.09851 60591.075 60591.075 2075.6458 2075.6458 193000 -22735.535 -22735.535 -22907.009 -22907.009 331.72711 331.72711 60775.369 60775.369 -3096.4657 -3096.4657 Loop time of 53.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.947 hours/ns, 18.584 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.425 | 53.425 | 53.425 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068212 | 0.068212 | 0.068212 | 0.0 | 0.13 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.29879 | 0.29879 | 0.29879 | 0.0 | 0.56 Other | | 0.01889 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911792409141, Press = 0.0109149478072905 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -22735.535 -22735.535 -22907.009 -22907.009 331.72711 331.72711 60775.369 60775.369 -3096.4657 -3096.4657 194000 -22730.909 -22730.909 -22905.07 -22905.07 336.92554 336.92554 60624.519 60624.519 1428.9572 1428.9572 Loop time of 55.5651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.435 hours/ns, 17.997 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.302 | 55.302 | 55.302 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037641 | 0.037641 | 0.037641 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20702 | 0.20702 | 0.20702 | 0.0 | 0.37 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915917890912, Press = 0.106917240937391 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -22730.909 -22730.909 -22905.07 -22905.07 336.92554 336.92554 60624.519 60624.519 1428.9572 1428.9572 195000 -22736.285 -22736.285 -22910.096 -22910.096 336.24924 336.24924 60695.614 60695.614 -916.1871 -916.1871 Loop time of 53.918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.977 hours/ns, 18.547 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.598 | 53.598 | 53.598 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058076 | 0.058076 | 0.058076 | 0.0 | 0.11 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.24277 | 0.24277 | 0.24277 | 0.0 | 0.45 Other | | 0.01875 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926952841331, Press = -0.0977725511568383 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -22736.285 -22736.285 -22910.096 -22910.096 336.24924 336.24924 60695.614 60695.614 -916.1871 -916.1871 196000 -22738.256 -22738.256 -22908.779 -22908.779 329.88976 329.88976 60642.707 60642.707 545.92658 545.92658 Loop time of 57.3061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.918 hours/ns, 17.450 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.054 | 57.054 | 57.054 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038207 | 0.038207 | 0.038207 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.19487 | 0.19487 | 0.19487 | 0.0 | 0.34 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932874534762, Press = 0.159774781055597 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -22738.256 -22738.256 -22908.779 -22908.779 329.88976 329.88976 60642.707 60642.707 545.92658 545.92658 197000 -22736.508 -22736.508 -22906.029 -22906.029 327.94926 327.94926 60661.875 60661.875 157.02104 157.02104 Loop time of 55.4695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.408 hours/ns, 18.028 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.123 | 55.123 | 55.123 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057988 | 0.057988 | 0.057988 | 0.0 | 0.10 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20936 | 0.20936 | 0.20936 | 0.0 | 0.38 Other | | 0.07888 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933483240877, Press = -0.163175552484895 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -22736.508 -22736.508 -22906.029 -22906.029 327.94926 327.94926 60661.875 60661.875 157.02104 157.02104 198000 -22735.341 -22735.341 -22909.561 -22909.561 337.04066 337.04066 60699.77 60699.77 -1090.3466 -1090.3466 Loop time of 53.96 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.989 hours/ns, 18.532 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.641 | 53.641 | 53.641 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057835 | 0.057835 | 0.057835 | 0.0 | 0.11 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.22204 | 0.22204 | 0.22204 | 0.0 | 0.41 Other | | 0.03904 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928732452194, Press = 0.280402574097158 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -22735.341 -22735.341 -22909.561 -22909.561 337.04066 337.04066 60699.77 60699.77 -1090.3466 -1090.3466 199000 -22734.876 -22734.876 -22906.402 -22906.402 331.82865 331.82865 60595.661 60595.661 2080.7894 2080.7894 Loop time of 53.953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.987 hours/ns, 18.535 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.655 | 53.655 | 53.655 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05758 | 0.05758 | 0.05758 | 0.0 | 0.11 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.22234 | 0.22234 | 0.22234 | 0.0 | 0.41 Other | | 0.01849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930094385209, Press = -0.21250283437585 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -22734.876 -22734.876 -22906.402 -22906.402 331.82865 331.82865 60595.661 60595.661 2080.7894 2080.7894 200000 -22729.895 -22729.895 -22904.794 -22904.794 338.35377 338.35377 60717.75 60717.75 -1192.6026 -1192.6026 Loop time of 56.8096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.780 hours/ns, 17.603 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.481 | 56.481 | 56.481 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059288 | 0.059288 | 0.059288 | 0.0 | 0.10 Output | 7.63e-05 | 7.63e-05 | 7.63e-05 | 0.0 | 0.00 Modify | 0.25026 | 0.25026 | 0.25026 | 0.0 | 0.44 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933618743822, Press = 0.0613042639175664 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -22729.895 -22729.895 -22904.794 -22904.794 338.35377 338.35377 60717.75 60717.75 -1192.6026 -1192.6026 201000 -22735.799 -22735.799 -22907.423 -22907.423 332.01761 332.01761 60634.648 60634.648 918.47022 918.47022 Loop time of 52.1946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.499 hours/ns, 19.159 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.845 | 51.845 | 51.845 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058056 | 0.058056 | 0.058056 | 0.0 | 0.11 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27318 | 0.27318 | 0.27318 | 0.0 | 0.52 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93958773664, Press = 0.0724380312163452 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -22735.799 -22735.799 -22907.423 -22907.423 332.01761 332.01761 60634.648 60634.648 918.47022 918.47022 202000 -22734.763 -22734.763 -22908.421 -22908.421 335.95252 335.95252 60704.953 60704.953 -1202.56 -1202.56 Loop time of 47.4169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.171 hours/ns, 21.090 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.138 | 47.138 | 47.138 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037893 | 0.037893 | 0.037893 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.22297 | 0.22297 | 0.22297 | 0.0 | 0.47 Other | | 0.0184 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 60666.9328526491 LAMMPS calculation completed