LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 Created orthogonal box = (0 0 0) to (56.6607 56.6607 56.6607) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000476122 secs Initial system volume: 181905.900235895 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -76872.915 -76872.915 -77024.448 -77024.448 293.15 293.15 181905.9 181905.9 889.89322 889.89322 1000 -76714.542 -76714.542 -76871.078 -76871.078 302.83018 302.83018 182106.99 182106.99 1916.6446 1916.6446 Loop time of 53.7397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.928 hours/ns, 18.608 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.154 | 53.154 | 53.154 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22164 | 0.22164 | 0.22164 | 0.0 | 0.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29745 | 0.29745 | 0.29745 | 0.0 | 0.55 Other | | 0.06648 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 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) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -76714.542 -76714.542 -76871.078 -76871.078 302.83018 302.83018 182106.99 182106.99 1916.6446 1916.6446 2000 -76721.711 -76721.711 -76872.594 -76872.594 291.89266 291.89266 182261.67 182261.67 -2848.6959 -2848.6959 Loop time of 58.958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.377 hours/ns, 16.961 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.051 | 58.051 | 58.051 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29329 | 0.29329 | 0.29329 | 0.0 | 0.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.58745 | 0.58745 | 0.58745 | 0.0 | 1.00 Other | | 0.02616 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15935e+06 ave 3.15935e+06 max 3.15935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159348 Ave neighs/atom = 789.837 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) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -76721.711 -76721.711 -76872.594 -76872.594 291.89266 291.89266 182261.67 182261.67 -2848.6959 -2848.6959 3000 -76722.501 -76722.501 -76874.031 -76874.031 293.14465 293.14465 182208.72 182208.72 -1315.0013 -1315.0013 Loop time of 57.1995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.889 hours/ns, 17.483 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.482 | 56.482 | 56.482 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25448 | 0.25448 | 0.25448 | 0.0 | 0.44 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.33714 | 0.33714 | 0.33714 | 0.0 | 0.59 Other | | 0.1261 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15927e+06 ave 3.15927e+06 max 3.15927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159266 Ave neighs/atom = 789.817 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) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -76722.501 -76722.501 -76874.031 -76874.031 293.14465 293.14465 182208.72 182208.72 -1315.0013 -1315.0013 4000 -76718.081 -76718.081 -76867.407 -76867.407 288.88128 288.88128 182203 182203 -851.02699 -851.02699 Loop time of 58.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.139 hours/ns, 17.212 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.335 | 57.335 | 57.335 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34133 | 0.34133 | 0.34133 | 0.0 | 0.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37815 | 0.37815 | 0.37815 | 0.0 | 0.65 Other | | 0.04612 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15927e+06 ave 3.15927e+06 max 3.15927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159268 Ave neighs/atom = 789.817 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) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -76718.081 -76718.081 -76867.407 -76867.407 288.88128 288.88128 182203 182203 -851.02699 -851.02699 5000 -76723.569 -76723.569 -76875.287 -76875.287 293.51004 293.51004 182074.7 182074.7 2705.7407 2705.7407 Loop time of 55.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.430 hours/ns, 1745 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.759 | 55.759 | 55.759 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32798 | 0.32798 | 0.32798 | 0.0 | 0.58 Other | | 0.02579 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1596e+06 ave 3.1596e+06 max 3.1596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159598 Ave neighs/atom = 789.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.059184365209, Press = 268.233578201187 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -76764.716 -76764.716 -76896.594 -76896.594 255.12527 255.12527 182068.73 182068.73 1780.3744 1780.3744 6000 -76760.08 -76760.08 -76886.592 -76886.592 244.74639 244.74639 182165.56 182165.56 -728.51181 -728.51181 Loop time of 56.6693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.741 hours/ns, 17.646 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.973 | 55.973 | 55.973 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3273 | 0.3273 | 0.3273 | 0.0 | 0.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32311 | 0.32311 | 0.32311 | 0.0 | 0.57 Other | | 0.04586 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15981e+06 ave 3.15981e+06 max 3.15981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159812 Ave neighs/atom = 789.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98064263262, Press = 16.1877737237985 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -76760.08 -76760.08 -76886.592 -76886.592 244.74639 244.74639 182165.56 182165.56 -728.51181 -728.51181 7000 -76764.271 -76764.271 -76892.357 -76892.357 247.79187 247.79187 182114.51 182114.51 563.97494 563.97494 Loop time of 56.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.805 hours/ns, 17.575 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.049 | 56.049 | 56.049 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25123 | 0.25123 | 0.25123 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55196 | 0.55196 | 0.55196 | 0.0 | 0.97 Other | | 0.04587 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15963e+06 ave 3.15963e+06 max 3.15963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159630 Ave neighs/atom = 789.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887020771533, Press = 0.0803034914978504 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -76764.271 -76764.271 -76892.357 -76892.357 247.79187 247.79187 182114.51 182114.51 563.97494 563.97494 8000 -76762.096 -76762.096 -76898.015 -76898.015 262.94326 262.94326 182099.49 182099.49 793.01835 793.01835 Loop time of 52.66 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.628 hours/ns, 18.990 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.957 | 51.957 | 51.957 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22412 | 0.22412 | 0.22412 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43285 | 0.43285 | 0.43285 | 0.0 | 0.82 Other | | 0.04591 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15973e+06 ave 3.15973e+06 max 3.15973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159728 Ave neighs/atom = 789.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.979898758074, Press = 5.50898809692477 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -76762.096 -76762.096 -76898.015 -76898.015 262.94326 262.94326 182099.49 182099.49 793.01835 793.01835 9000 -76764.167 -76764.167 -76896.681 -76896.681 256.35839 256.35839 182137.31 182137.31 -317.72565 -317.72565 Loop time of 54.5557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.849 | 53.849 | 53.849 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26256 | 0.26256 | 0.26256 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38418 | 0.38418 | 0.38418 | 0.0 | 0.70 Other | | 0.06012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159708 Ave neighs/atom = 789.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960603898371, Press = 2.53396878999698 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -76764.167 -76764.167 -76896.681 -76896.681 256.35839 256.35839 182137.31 182137.31 -317.72565 -317.72565 10000 -76762.64 -76762.64 -76891.122 -76891.122 248.55712 248.55712 182118.36 182118.36 496.99675 496.99675 Loop time of 53.728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.924 hours/ns, 18.612 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.178 | 53.178 | 53.178 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32303 | 0.32303 | 0.32303 | 0.0 | 0.60 Other | | 0.05607 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15964e+06 ave 3.15964e+06 max 3.15964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159640 Ave neighs/atom = 789.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966134177787, Press = 3.62106019561985 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -76762.64 -76762.64 -76891.122 -76891.122 248.55712 248.55712 182118.36 182118.36 496.99675 496.99675 11000 -76761.671 -76761.671 -76897.839 -76897.839 263.4257 263.4257 182145.6 182145.6 -596.07785 -596.07785 Loop time of 53.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.970 hours/ns, 18.555 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.331 | 53.331 | 53.331 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25195 | 0.25195 | 0.25195 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28373 | 0.28373 | 0.28373 | 0.0 | 0.53 Other | | 0.02587 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15973e+06 ave 3.15973e+06 max 3.15973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159726 Ave neighs/atom = 789.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855871377875, Press = 0.684329255123123 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -76761.671 -76761.671 -76897.839 -76897.839 263.4257 263.4257 182145.6 182145.6 -596.07785 -596.07785 12000 -76761.3 -76761.3 -76890.237 -76890.237 249.43733 249.43733 182093.63 182093.63 1292.7821 1292.7821 Loop time of 55.1823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.328 hours/ns, 18.122 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.407 | 54.407 | 54.407 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30148 | 0.30148 | 0.30148 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38758 | 0.38758 | 0.38758 | 0.0 | 0.70 Other | | 0.08581 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15972e+06 ave 3.15972e+06 max 3.15972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159716 Ave neighs/atom = 789.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861440222422, Press = 2.26817085663338 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -76761.3 -76761.3 -76890.237 -76890.237 249.43733 249.43733 182093.63 182093.63 1292.7821 1292.7821 13000 -76764.553 -76764.553 -76894.322 -76894.322 251.0464 251.0464 182178.58 182178.58 -1456.5589 -1456.5589 Loop time of 54.226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.063 hours/ns, 18.441 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.559 | 53.559 | 53.559 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18159 | 0.18159 | 0.18159 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41896 | 0.41896 | 0.41896 | 0.0 | 0.77 Other | | 0.06601 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15966e+06 ave 3.15966e+06 max 3.15966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159656 Ave neighs/atom = 789.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.674352200469, Press = 0.736848640546811 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -76764.553 -76764.553 -76894.322 -76894.322 251.0464 251.0464 182178.58 182178.58 -1456.5589 -1456.5589 14000 -76761.841 -76761.841 -76888.42 -76888.42 244.87545 244.87545 182100.67 182100.67 1133.6105 1133.6105 Loop time of 54.2931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.081 hours/ns, 18.419 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.505 | 53.505 | 53.505 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28117 | 0.28117 | 0.28117 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48164 | 0.48164 | 0.48164 | 0.0 | 0.89 Other | | 0.0257 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15968e+06 ave 3.15968e+06 max 3.15968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159684 Ave neighs/atom = 789.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.681450100755, Press = 1.36738318667744 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -76761.841 -76761.841 -76888.42 -76888.42 244.87545 244.87545 182100.67 182100.67 1133.6105 1133.6105 15000 -76765.424 -76765.424 -76894.743 -76894.743 250.17563 250.17563 182216.84 182216.84 -2629.2602 -2629.2602 Loop time of 52.6071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.613 hours/ns, 19.009 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.857 | 51.857 | 51.857 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19818 | 0.19818 | 0.19818 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52558 | 0.52558 | 0.52558 | 0.0 | 1.00 Other | | 0.02601 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15965e+06 ave 3.15965e+06 max 3.15965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159650 Ave neighs/atom = 789.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.620134673621, Press = 0.507377897772637 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -76765.424 -76765.424 -76894.743 -76894.743 250.17563 250.17563 182216.84 182216.84 -2629.2602 -2629.2602 16000 -76762.451 -76762.451 -76890.619 -76890.619 247.94853 247.94853 182057.2 182057.2 2372.2806 2372.2806 Loop time of 52.266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.518 hours/ns, 19.133 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.595 | 51.595 | 51.595 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25141 | 0.25141 | 0.25141 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37335 | 0.37335 | 0.37335 | 0.0 | 0.71 Other | | 0.04605 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15962e+06 ave 3.15962e+06 max 3.15962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159618 Ave neighs/atom = 789.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.610739400994, Press = 1.30631826887888 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -76762.451 -76762.451 -76890.619 -76890.619 247.94853 247.94853 182057.2 182057.2 2372.2806 2372.2806 17000 -76762.896 -76762.896 -76892.018 -76892.018 249.79395 249.79395 182130.12 182130.12 112.20804 112.20804 Loop time of 51.8351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.399 hours/ns, 19.292 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.207 | 51.207 | 51.207 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25384 | 0.25384 | 0.25384 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30856 | 0.30856 | 0.30856 | 0.0 | 0.60 Other | | 0.06604 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15974e+06 ave 3.15974e+06 max 3.15974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159740 Ave neighs/atom = 789.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.612488310942, Press = 1.29033539654446 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -76762.896 -76762.896 -76892.018 -76892.018 249.79395 249.79395 182130.12 182130.12 112.20804 112.20804 18000 -76762.539 -76762.539 -76894.032 -76894.032 254.38189 254.38189 182154.94 182154.94 -717.81744 -717.81744 Loop time of 51.7835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.384 hours/ns, 19.311 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.033 | 51.033 | 51.033 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.31 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.50328 | 0.50328 | 0.50328 | 0.0 | 0.97 Other | | 0.08589 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15969e+06 ave 3.15969e+06 max 3.15969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159694 Ave neighs/atom = 789.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.74026662907, Press = 1.1482514050415 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -76762.539 -76762.539 -76894.032 -76894.032 254.38189 254.38189 182154.94 182154.94 -717.81744 -717.81744 19000 -76758.483 -76758.483 -76895.724 -76895.724 265.50202 265.50202 182128.78 182128.78 23.070354 23.070354 Loop time of 51.8704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.408 hours/ns, 19.279 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.199 | 51.199 | 51.199 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34182 | 0.34182 | 0.34182 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26319 | 0.26319 | 0.26319 | 0.0 | 0.51 Other | | 0.06595 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1596e+06 ave 3.1596e+06 max 3.1596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159596 Ave neighs/atom = 789.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.782466287445, Press = 0.102551185724056 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -76758.483 -76758.483 -76895.724 -76895.724 265.50202 265.50202 182128.78 182128.78 23.070354 23.070354 20000 -76763.216 -76763.216 -76896.888 -76896.888 258.59655 258.59655 182097.56 182097.56 896.11447 896.11447 Loop time of 51.7108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.364 hours/ns, 19.338 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.16 | 51.16 | 51.16 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22152 | 0.22152 | 0.22152 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30354 | 0.30354 | 0.30354 | 0.0 | 0.59 Other | | 0.02599 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15983e+06 ave 3.15983e+06 max 3.15983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159834 Ave neighs/atom = 789.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915804587482, Press = 1.67812297570553 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -76763.216 -76763.216 -76896.888 -76896.888 258.59655 258.59655 182097.56 182097.56 896.11447 896.11447 21000 -76759.29 -76759.29 -76889.335 -76889.335 251.58073 251.58073 182172.96 182172.96 -1066.6279 -1066.6279 Loop time of 57.6714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.020 hours/ns, 17.340 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.905 | 56.905 | 56.905 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23974 | 0.23974 | 0.23974 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46096 | 0.46096 | 0.46096 | 0.0 | 0.80 Other | | 0.06579 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1598e+06 ave 3.1598e+06 max 3.1598e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159802 Ave neighs/atom = 789.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.983490268816, Press = 0.469377768469874 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -76759.29 -76759.29 -76889.335 -76889.335 251.58073 251.58073 182172.96 182172.96 -1066.6279 -1066.6279 22000 -76763.287 -76763.287 -76890.416 -76890.416 245.93888 245.93888 182127.62 182127.62 238.42374 238.42374 Loop time of 60.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.840 hours/ns, 16.495 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.542 | 59.542 | 59.542 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36979 | 0.36979 | 0.36979 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.58501 | 0.58501 | 0.58501 | 0.0 | 0.96 Other | | 0.1264 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15962e+06 ave 3.15962e+06 max 3.15962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159618 Ave neighs/atom = 789.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986388454655, Press = 0.617603747556607 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -76763.287 -76763.287 -76890.416 -76890.416 245.93888 245.93888 182127.62 182127.62 238.42374 238.42374 23000 -76759.359 -76759.359 -76892.909 -76892.909 258.36138 258.36138 182122.63 182122.63 328.14856 328.14856 Loop time of 53.2478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.791 hours/ns, 18.780 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.542 | 52.542 | 52.542 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27616 | 0.27616 | 0.27616 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36296 | 0.36296 | 0.36296 | 0.0 | 0.68 Other | | 0.06642 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15965e+06 ave 3.15965e+06 max 3.15965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159648 Ave neighs/atom = 789.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.064513192012, Press = 0.881530687431662 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -76759.359 -76759.359 -76892.909 -76892.909 258.36138 258.36138 182122.63 182122.63 328.14856 328.14856 24000 -76766.585 -76766.585 -76895.071 -76895.071 248.56416 248.56416 182125.43 182125.43 108.68768 108.68768 Loop time of 58.0364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.489 ns/day, 16.121 hours/ns, 17.231 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.274 | 57.274 | 57.274 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22249 | 0.22249 | 0.22249 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47406 | 0.47406 | 0.47406 | 0.0 | 0.82 Other | | 0.06625 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159714 Ave neighs/atom = 789.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99757351682, Press = 0.561442934934345 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -76766.585 -76766.585 -76895.071 -76895.071 248.56416 248.56416 182125.43 182125.43 108.68768 108.68768 25000 -76761.633 -76761.633 -76893.32 -76893.32 254.75824 254.75824 182156.16 182156.16 -725.71359 -725.71359 Loop time of 58.7027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.306 hours/ns, 17.035 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.815 | 57.815 | 57.815 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32092 | 0.32092 | 0.32092 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50101 | 0.50101 | 0.50101 | 0.0 | 0.85 Other | | 0.06558 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15979e+06 ave 3.15979e+06 max 3.15979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159792 Ave neighs/atom = 789.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.993864080702, Press = 0.579290172657814 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -76761.633 -76761.633 -76893.32 -76893.32 254.75824 254.75824 182156.16 182156.16 -725.71359 -725.71359 26000 -76765.68 -76765.68 -76895.19 -76895.19 250.54564 250.54564 182113.38 182113.38 475.15367 475.15367 Loop time of 55.4484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.402 hours/ns, 18.035 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.546 | 54.546 | 54.546 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32259 | 0.32259 | 0.32259 | 0.0 | 0.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.55371 | 0.55371 | 0.55371 | 0.0 | 1.00 Other | | 0.02611 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15968e+06 ave 3.15968e+06 max 3.15968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159676 Ave neighs/atom = 789.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915555860999, Press = 0.540896533566886 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -76765.68 -76765.68 -76895.19 -76895.19 250.54564 250.54564 182113.38 182113.38 475.15367 475.15367 27000 -76762.105 -76762.105 -76895.501 -76895.501 258.06287 258.06287 182139.59 182139.59 -317.5309 -317.5309 Loop time of 55.6018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.445 hours/ns, 17.985 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.931 | 54.931 | 54.931 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22203 | 0.22203 | 0.22203 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40262 | 0.40262 | 0.40262 | 0.0 | 0.72 Other | | 0.04571 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15974e+06 ave 3.15974e+06 max 3.15974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159744 Ave neighs/atom = 789.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901878387391, Press = 0.486086173741089 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -76762.105 -76762.105 -76895.501 -76895.501 258.06287 258.06287 182139.59 182139.59 -317.5309 -317.5309 28000 -76763.624 -76763.624 -76897.469 -76897.469 258.93333 258.93333 182102.59 182102.59 712.63648 712.63648 Loop time of 51.5118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.309 hours/ns, 19.413 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.752 | 50.752 | 50.752 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30251 | 0.30251 | 0.30251 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35119 | 0.35119 | 0.35119 | 0.0 | 0.68 Other | | 0.1061 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1597e+06 ave 3.1597e+06 max 3.1597e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159698 Ave neighs/atom = 789.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.845719979807, Press = 0.514200033712955 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -76763.624 -76763.624 -76897.469 -76897.469 258.93333 258.93333 182102.59 182102.59 712.63648 712.63648 29000 -76763.612 -76763.612 -76895.159 -76895.159 254.48684 254.48684 182137.76 182137.76 -258.86709 -258.86709 Loop time of 45.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.035 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.813 | 44.813 | 44.813 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18204 | 0.18204 | 0.18204 | 0.0 | 0.40 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.36213 | 0.36213 | 0.36213 | 0.0 | 0.80 Other | | 0.02588 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15974e+06 ave 3.15974e+06 max 3.15974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159742 Ave neighs/atom = 789.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889227603121, Press = 0.636459188301823 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -76763.612 -76763.612 -76895.159 -76895.159 254.48684 254.48684 182137.76 182137.76 -258.86709 -258.86709 30000 -76759.199 -76759.199 -76890.765 -76890.765 254.52341 254.52341 182123.06 182123.06 385.99453 385.99453 Loop time of 43.4012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.041 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.959 | 42.959 | 42.959 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14124 | 0.14124 | 0.14124 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27511 | 0.27511 | 0.27511 | 0.0 | 0.63 Other | | 0.02557 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159706 Ave neighs/atom = 789.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948227830908, Press = 0.125967167885347 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -76759.199 -76759.199 -76890.765 -76890.765 254.52341 254.52341 182123.06 182123.06 385.99453 385.99453 31000 -76760.559 -76760.559 -76889.787 -76889.787 249.99916 249.99916 182165.77 182165.77 -868.52848 -868.52848 Loop time of 43.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.122 hours/ns, 22.916 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.107 | 43.107 | 43.107 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.323 | 0.323 | 0.323 | 0.0 | 0.74 Other | | 0.02596 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15972e+06 ave 3.15972e+06 max 3.15972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159724 Ave neighs/atom = 789.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929341843216, Press = 0.964130406257594 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -76760.559 -76760.559 -76889.787 -76889.787 249.99916 249.99916 182165.77 182165.77 -868.52848 -868.52848 32000 -76765.904 -76765.904 -76894.128 -76894.128 248.05895 248.05895 182140.75 182140.75 -313.53855 -313.53855 Loop time of 43.8674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.185 hours/ns, 22.796 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.363 | 43.363 | 43.363 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18412 | 0.18412 | 0.18412 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29422 | 0.29422 | 0.29422 | 0.0 | 0.67 Other | | 0.02584 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15959e+06 ave 3.15959e+06 max 3.15959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159590 Ave neighs/atom = 789.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904357764477, Press = -0.00531233437652268 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -76765.904 -76765.904 -76894.128 -76894.128 248.05895 248.05895 182140.75 182140.75 -313.53855 -313.53855 33000 -76761.902 -76761.902 -76890.94 -76890.94 249.63167 249.63167 182133.95 182133.95 41.818923 41.818923 Loop time of 50.3706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.992 hours/ns, 19.853 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.843 | 49.843 | 49.843 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17954 | 0.17954 | 0.17954 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.30255 | 0.30255 | 0.30255 | 0.0 | 0.60 Other | | 0.04555 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15967e+06 ave 3.15967e+06 max 3.15967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159666 Ave neighs/atom = 789.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877029175293, Press = 0.52259226151184 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -76761.902 -76761.902 -76890.94 -76890.94 249.63167 249.63167 182133.95 182133.95 41.818923 41.818923 34000 -76759.599 -76759.599 -76889.884 -76889.884 252.04422 252.04422 182105.39 182105.39 964.75364 964.75364 Loop time of 51.0223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.173 hours/ns, 19.599 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.483 | 50.483 | 50.483 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20157 | 0.20157 | 0.20157 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30141 | 0.30141 | 0.30141 | 0.0 | 0.59 Other | | 0.03591 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159714 Ave neighs/atom = 789.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846924476929, Press = 0.350156622724063 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -76759.599 -76759.599 -76889.884 -76889.884 252.04422 252.04422 182105.39 182105.39 964.75364 964.75364 35000 -76761.867 -76761.867 -76893.514 -76893.514 254.67987 254.67987 182206.88 182206.88 -2262.7904 -2262.7904 Loop time of 48.2416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.400 hours/ns, 20.729 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.692 | 47.692 | 47.692 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17997 | 0.17997 | 0.17997 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30385 | 0.30385 | 0.30385 | 0.0 | 0.63 Other | | 0.0658 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15969e+06 ave 3.15969e+06 max 3.15969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159692 Ave neighs/atom = 789.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906935075955, Press = 0.164496355971 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -76761.867 -76761.867 -76893.514 -76893.514 254.67987 254.67987 182206.88 182206.88 -2262.7904 -2262.7904 36000 -76760.037 -76760.037 -76890.815 -76890.815 252.99816 252.99816 182105.49 182105.49 924.57698 924.57698 Loop time of 49.3099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.697 hours/ns, 20.280 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.721 | 48.721 | 48.721 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2304 | 0.2304 | 0.2304 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3331 | 0.3331 | 0.3331 | 0.0 | 0.68 Other | | 0.02571 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15973e+06 ave 3.15973e+06 max 3.15973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159730 Ave neighs/atom = 789.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932921537204, Press = 0.243032389493171 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -76760.037 -76760.037 -76890.815 -76890.815 252.99816 252.99816 182105.49 182105.49 924.57698 924.57698 37000 -76763.822 -76763.822 -76893.195 -76893.195 250.28085 250.28085 182167.19 182167.19 -1063.9521 -1063.9521 Loop time of 49.1096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.642 hours/ns, 20.363 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.378 | 48.378 | 48.378 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28241 | 0.28241 | 0.28241 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36334 | 0.36334 | 0.36334 | 0.0 | 0.74 Other | | 0.08579 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159708 Ave neighs/atom = 789.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933880019647, Press = 0.164504452672801 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -76763.822 -76763.822 -76893.195 -76893.195 250.28085 250.28085 182167.19 182167.19 -1063.9521 -1063.9521 38000 -76762.758 -76762.758 -76891.754 -76891.754 249.55258 249.55258 182146.02 182146.02 -359.55878 -359.55878 Loop time of 47.5844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.218 hours/ns, 21.015 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.994 | 46.994 | 46.994 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36362 | 0.36362 | 0.36362 | 0.0 | 0.76 Other | | 0.02566 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15958e+06 ave 3.15958e+06 max 3.15958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158886 Ave neighs/atom = 789.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729988012157, Press = 0.0874379186435609 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -76676.423 -76676.423 -76851.508 -76851.508 338.71468 338.71468 182154.8 182154.8 1505.9409 1505.9409 39000 -76680.227 -76680.227 -76851.17 -76851.17 330.70076 330.70076 182255.1 182255.1 -1531.2547 -1531.2547 Loop time of 44.4363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.504 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.947 | 43.947 | 43.947 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18141 | 0.18141 | 0.18141 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24213 | 0.24213 | 0.24213 | 0.0 | 0.54 Other | | 0.06575 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159114 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699279609168, Press = -0.38137217993526 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -76680.227 -76680.227 -76851.17 -76851.17 330.70076 330.70076 182255.1 182255.1 -1531.2547 -1531.2547 40000 -76683.12 -76683.12 -76855.641 -76855.641 333.75353 333.75353 182172.44 182172.44 768.35075 768.35075 Loop time of 43.9471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.755 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 | 43.335 | 43.335 | 43.335 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26302 | 0.26302 | 0.26302 | 0.0 | 0.60 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.32345 | 0.32345 | 0.32345 | 0.0 | 0.74 Other | | 0.02581 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158962 Ave neighs/atom = 789.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.689771585889, Press = -0.472163902634082 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -76683.12 -76683.12 -76855.641 -76855.641 333.75353 333.75353 182172.44 182172.44 768.35075 768.35075 41000 -76675.69 -76675.69 -76852.388 -76852.388 341.83264 341.83264 182205.2 182205.2 -49.917631 -49.917631 Loop time of 43.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.202 hours/ns, 22.765 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 | 43.277 | 43.277 | 43.277 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 0.46 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.40281 | 0.40281 | 0.40281 | 0.0 | 0.92 Other | | 0.04681 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159154 Ave neighs/atom = 789.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654120845664, Press = 0.124873891979564 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -76675.69 -76675.69 -76852.388 -76852.388 341.83264 341.83264 182205.2 182205.2 -49.917631 -49.917631 42000 -76683.721 -76683.721 -76853.566 -76853.566 328.57622 328.57622 182225.91 182225.91 -765.79991 -765.79991 Loop time of 43.9172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 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 | 43.237 | 43.237 | 43.237 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22189 | 0.22189 | 0.22189 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37282 | 0.37282 | 0.37282 | 0.0 | 0.85 Other | | 0.08586 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159082 Ave neighs/atom = 789.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675678093102, Press = -0.0184143287574296 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -76683.721 -76683.721 -76853.566 -76853.566 328.57622 328.57622 182225.91 182225.91 -765.79991 -765.79991 43000 -76677.648 -76677.648 -76852.999 -76852.999 339.22749 339.22749 182140.51 182140.51 1866.2298 1866.2298 Loop time of 43.8776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.188 hours/ns, 22.791 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 | 43.35 | 43.35 | 43.35 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34078 | 0.34078 | 0.34078 | 0.0 | 0.78 Other | | 0.02575 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15901e+06 ave 3.15901e+06 max 3.15901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159008 Ave neighs/atom = 789.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651849255099, Press = 0.00847145812189303 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -76677.648 -76677.648 -76852.999 -76852.999 339.22749 339.22749 182140.51 182140.51 1866.2298 1866.2298 44000 -76682.119 -76682.119 -76854.441 -76854.441 333.36844 333.36844 182246.96 182246.96 -1437.4915 -1437.4915 Loop time of 42.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.931 hours/ns, 23.281 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.425 | 42.425 | 42.425 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20118 | 0.20118 | 0.20118 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.70 Other | | 0.0257 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15919e+06 ave 3.15919e+06 max 3.15919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159188 Ave neighs/atom = 789.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637652081316, Press = 0.153030679332949 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -76682.119 -76682.119 -76854.441 -76854.441 333.36844 333.36844 182246.96 182246.96 -1437.4915 -1437.4915 45000 -76684.709 -76684.709 -76856.215 -76856.215 331.78919 331.78919 182203.39 182203.39 -205.94017 -205.94017 Loop time of 49.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.667 hours/ns, 20.324 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.138 | 48.138 | 48.138 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41295 | 0.41295 | 0.41295 | 0.0 | 0.84 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.58339 | 0.58339 | 0.58339 | 0.0 | 1.19 Other | | 0.06776 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15888e+06 ave 3.15888e+06 max 3.15888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158878 Ave neighs/atom = 789.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.658622659705, Press = -0.0473420019168798 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -76684.709 -76684.709 -76856.215 -76856.215 331.78919 331.78919 182203.39 182203.39 -205.94017 -205.94017 46000 -76678.421 -76678.421 -76850.33 -76850.33 332.56936 332.56936 182141.63 182141.63 1940.1118 1940.1118 Loop time of 49.5224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.756 hours/ns, 20.193 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.883 | 48.883 | 48.883 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31335 | 0.31335 | 0.31335 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29997 | 0.29997 | 0.29997 | 0.0 | 0.61 Other | | 0.02617 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159076 Ave neighs/atom = 789.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.611251769826, Press = -0.154801610152613 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -76678.421 -76678.421 -76850.33 -76850.33 332.56936 332.56936 182141.63 182141.63 1940.1118 1940.1118 47000 -76687.437 -76687.437 -76855.95 -76855.95 326.00098 326.00098 182198.54 182198.54 -61.264761 -61.264761 Loop time of 49.4516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.737 hours/ns, 20.222 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.921 | 48.921 | 48.921 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25185 | 0.25185 | 0.25185 | 0.0 | 0.51 Other | | 0.08592 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159150 Ave neighs/atom = 789.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.594836639945, Press = 0.427155333162343 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -76687.437 -76687.437 -76855.95 -76855.95 326.00098 326.00098 182198.54 182198.54 -61.264761 -61.264761 48000 -76676.125 -76676.125 -76851.902 -76851.902 340.05279 340.05279 182247.89 182247.89 -1326.4736 -1326.4736 Loop time of 48.467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.463 hours/ns, 20.633 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.815 | 47.815 | 47.815 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28315 | 0.28315 | 0.28315 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32239 | 0.32239 | 0.32239 | 0.0 | 0.67 Other | | 0.04603 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159146 Ave neighs/atom = 789.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.581798696869, Press = -0.0728328249789517 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -76676.125 -76676.125 -76851.902 -76851.902 340.05279 340.05279 182247.89 182247.89 -1326.4736 -1326.4736 49000 -76680.247 -76680.247 -76850.325 -76850.325 329.0275 329.0275 182180.22 182180.22 759.8243 759.8243 Loop time of 45.0662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.468 | 44.468 | 44.468 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20341 | 0.20341 | 0.20341 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3675 | 0.3675 | 0.3675 | 0.0 | 0.82 Other | | 0.02748 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15886e+06 ave 3.15886e+06 max 3.15886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158862 Ave neighs/atom = 789.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.59254747305, Press = 0.0324528211987375 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -76680.247 -76680.247 -76850.325 -76850.325 329.0275 329.0275 182180.22 182180.22 759.8243 759.8243 50000 -76674.27 -76674.27 -76848.369 -76848.369 336.80593 336.80593 182212.16 182212.16 -89.798534 -89.798534 Loop time of 45.9736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.770 hours/ns, 21.752 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.278 | 45.278 | 45.278 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27357 | 0.27357 | 0.27357 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35602 | 0.35602 | 0.35602 | 0.0 | 0.77 Other | | 0.06646 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15902e+06 ave 3.15902e+06 max 3.15902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159016 Ave neighs/atom = 789.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.659230421283, Press = 0.366343805269225 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -76674.27 -76674.27 -76848.369 -76848.369 336.80593 336.80593 182212.16 182212.16 -89.798534 -89.798534 51000 -76681.611 -76681.611 -76853.501 -76853.501 332.53232 332.53232 182251.27 182251.27 -1527.2724 -1527.2724 Loop time of 46.339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.872 hours/ns, 21.580 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.815 | 45.815 | 45.815 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20339 | 0.20339 | 0.20339 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27468 | 0.27468 | 0.27468 | 0.0 | 0.59 Other | | 0.04631 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.159e+06 ave 3.159e+06 max 3.159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158996 Ave neighs/atom = 789.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.689207174314, Press = -0.21102736087902 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -76681.611 -76681.611 -76853.501 -76853.501 332.53232 332.53232 182251.27 182251.27 -1527.2724 -1527.2724 52000 -76683.169 -76683.169 -76857.142 -76857.142 336.56203 336.56203 182118.8 182118.8 2332.2804 2332.2804 Loop time of 48.3857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.440 hours/ns, 20.667 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.702 | 47.702 | 47.702 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31363 | 0.31363 | 0.31363 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34417 | 0.34417 | 0.34417 | 0.0 | 0.71 Other | | 0.02637 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15866e+06 ave 3.15866e+06 max 3.15866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158658 Ave neighs/atom = 789.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691968419035, Press = 0.194701022128068 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -76683.169 -76683.169 -76857.142 -76857.142 336.56203 336.56203 182118.8 182118.8 2332.2804 2332.2804 53000 -76679.246 -76679.246 -76855.894 -76855.894 341.7376 341.7376 182215.55 182215.55 -532.86423 -532.86423 Loop time of 47.6681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.241 hours/ns, 20.978 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.034 | 47.034 | 47.034 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19252 | 0.19252 | 0.19252 | 0.0 | 0.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38547 | 0.38547 | 0.38547 | 0.0 | 0.81 Other | | 0.05636 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15926e+06 ave 3.15926e+06 max 3.15926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159260 Ave neighs/atom = 789.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713264791899, Press = 0.57435011648538 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -76679.246 -76679.246 -76855.894 -76855.894 341.7376 341.7376 182215.55 182215.55 -532.86423 -532.86423 54000 -76682.312 -76682.312 -76853.108 -76853.108 330.41542 330.41542 182232.01 182232.01 -927.96973 -927.96973 Loop time of 45.0006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.500 hours/ns, 22.222 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.508 | 44.508 | 44.508 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18603 | 0.18603 | 0.18603 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28044 | 0.28044 | 0.28044 | 0.0 | 0.62 Other | | 0.02622 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158974 Ave neighs/atom = 789.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746255012272, Press = -0.166892260083857 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -76682.312 -76682.312 -76853.108 -76853.108 330.41542 330.41542 182232.01 182232.01 -927.96973 -927.96973 55000 -76673.334 -76673.334 -76846.504 -76846.504 335.00819 335.00819 182193.54 182193.54 554.79381 554.79381 Loop time of 44.4806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.356 hours/ns, 22.482 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18257 | 0.18257 | 0.18257 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35047 | 0.35047 | 0.35047 | 0.0 | 0.79 Other | | 0.04599 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15885e+06 ave 3.15885e+06 max 3.15885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158850 Ave neighs/atom = 789.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772332156021, Press = 0.205136834930685 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -76673.334 -76673.334 -76846.504 -76846.504 335.00819 335.00819 182193.54 182193.54 554.79381 554.79381 56000 -76681.086 -76681.086 -76853.533 -76853.533 333.61109 333.61109 182213.39 182213.39 -375.74421 -375.74421 Loop time of 44.2279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.286 hours/ns, 22.610 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.594 | 43.594 | 43.594 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22272 | 0.22272 | 0.22272 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32428 | 0.32428 | 0.32428 | 0.0 | 0.73 Other | | 0.08684 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158972 Ave neighs/atom = 789.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81182087492, Press = -0.20163414396953 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -76681.086 -76681.086 -76853.533 -76853.533 333.61109 333.61109 182213.39 182213.39 -375.74421 -375.74421 57000 -76680.932 -76680.932 -76850.917 -76850.917 328.84712 328.84712 182125.02 182125.02 2410.3196 2410.3196 Loop time of 42.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.882 hours/ns, 23.379 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.189 | 42.189 | 42.189 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20362 | 0.20362 | 0.20362 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33461 | 0.33461 | 0.33461 | 0.0 | 0.78 Other | | 0.04623 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15895e+06 ave 3.15895e+06 max 3.15895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158946 Ave neighs/atom = 789.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.826509447788, Press = 0.233832592943707 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -76680.932 -76680.932 -76850.917 -76850.917 328.84712 328.84712 182125.02 182125.02 2410.3196 2410.3196 58000 -76678.447 -76678.447 -76851.082 -76851.082 333.97378 333.97378 182238.86 182238.86 -1020.5475 -1020.5475 Loop time of 44.5811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.384 hours/ns, 22.431 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 | 43.886 | 43.886 | 43.886 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24364 | 0.24364 | 0.24364 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4049 | 0.4049 | 0.4049 | 0.0 | 0.91 Other | | 0.04648 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15925e+06 ave 3.15925e+06 max 3.15925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159248 Ave neighs/atom = 789.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793875105019, Press = -0.0918214837600344 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -76678.447 -76678.447 -76851.082 -76851.082 333.97378 333.97378 182238.86 182238.86 -1020.5475 -1020.5475 59000 -76687.623 -76687.623 -76854.378 -76854.378 322.59779 322.59779 182135.81 182135.81 1903.5987 1903.5987 Loop time of 47.1534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.098 hours/ns, 21.207 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.427 | 46.427 | 46.427 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29251 | 0.29251 | 0.29251 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34761 | 0.34761 | 0.34761 | 0.0 | 0.74 Other | | 0.08608 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159062 Ave neighs/atom = 789.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775926237411, Press = -0.039984568538066 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -76687.623 -76687.623 -76854.378 -76854.378 322.59779 322.59779 182135.81 182135.81 1903.5987 1903.5987 60000 -76676.064 -76676.064 -76850.812 -76850.812 338.06062 338.06062 182230.27 182230.27 -742.58096 -742.58096 Loop time of 45.6532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.681 hours/ns, 21.904 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.034 | 45.034 | 45.034 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24019 | 0.24019 | 0.24019 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3533 | 0.3533 | 0.3533 | 0.0 | 0.77 Other | | 0.02604 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15913e+06 ave 3.15913e+06 max 3.15913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159132 Ave neighs/atom = 789.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74941722866, Press = 0.282830289830737 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -76676.064 -76676.064 -76850.812 -76850.812 338.06062 338.06062 182230.27 182230.27 -742.58096 -742.58096 61000 -76680.048 -76680.048 -76848.601 -76848.601 326.0786 326.0786 182288.71 182288.71 -2443.5876 -2443.5876 Loop time of 42.4655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.796 hours/ns, 23.549 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.875 | 41.875 | 41.875 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19215 | 0.19215 | 0.19215 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35292 | 0.35292 | 0.35292 | 0.0 | 0.83 Other | | 0.04592 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15895e+06 ave 3.15895e+06 max 3.15895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158954 Ave neighs/atom = 789.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766853077565, Press = 0.00998438559878784 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -76680.048 -76680.048 -76848.601 -76848.601 326.0786 326.0786 182288.71 182288.71 -2443.5876 -2443.5876 62000 -76674.723 -76674.723 -76849.48 -76849.48 338.07848 338.07848 182182.24 182182.24 774.5657 774.5657 Loop time of 41.8753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.632 hours/ns, 23.880 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.281 | 41.281 | 41.281 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26401 | 0.26401 | 0.26401 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26387 | 0.26387 | 0.26387 | 0.0 | 0.63 Other | | 0.06654 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nei 0 FullNghs: 3.1594e+06 ave 3.1594e+06 max 3.1594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159400 Ave neighs/atom = 789.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329566475806, Press = 0.556319563685529 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -76723.232 -76723.232 -76876.248 -76876.248 296.01966 296.01966 182206.96 182206.96 -1340.0847 -1340.0847 63000 -76714.56 -76714.56 -76870.188 -76870.188 301.0717 301.0717 182195.6 182195.6 -716.30752 -716.30752 Loop time of 40.1431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.151 hours/ns, 24.911 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.689 | 39.689 | 39.689 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 0.61 Other | | 0.06689 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15933e+06 ave 3.15933e+06 max 3.15933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159328 Ave neighs/atom = 789.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354610520098, Press = 0.47611537789651 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -76714.56 -76714.56 -76870.188 -76870.188 301.0717 301.0717 182195.6 182195.6 -716.30752 -716.30752 64000 -76721.478 -76721.478 -76871.02 -76871.02 289.29944 289.29944 182177.1 182177.1 -216.72112 -216.72112 Loop time of 56.6428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.734 hours/ns, 17.654 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.914 | 55.914 | 55.914 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24571 | 0.24571 | 0.24571 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43728 | 0.43728 | 0.43728 | 0.0 | 0.77 Other | | 0.04562 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1593e+06 ave 3.1593e+06 max 3.1593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159304 Ave neighs/atom = 789.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366798169715, Press = 0.46593358496292 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -76721.478 -76721.478 -76871.02 -76871.02 289.29944 289.29944 182177.1 182177.1 -216.72112 -216.72112 65000 -76717.32 182204.02 -164.94613 -164.94613 65000 -76678.106 -76678.106 -76849.999 -76849.999 332.53928 332.53928 182285.41 182285.41 -2380.583 -2380.583 Loop time of 62.0177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.227 hours/ns, 16.124 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.139 | 61.139 | 61.139 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28868 | 0.28868 | 0.28868 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4086 | 0.4086 | 0.4086 | 0.0 | 0.66 Other | | 0.1818 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159140 Ave neighs/atom = 789.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754381958685, Press = -0.159033629497314 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -76678.106 -76678.106 -76849.999 -76849.999 332.53928 332.53928 182285.41 182285.41 -2380.583 -2380.583 66000 -76683.188 -76683.188 -76852.19 -76852.19 326.94653 326.94653 182157.94 182157.94 1344.164 1344.164 Loop time of 53.4285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.841 hours/ns, 18.717 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.627 | 52.627 | 52.627 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29085 | 0.29085 | 0.29085 | 0.0 | 0.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.42323 | 0.42323 | 0.42323 | 0.0 | 0.79 Other | | 0.08754 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15879e+06 ave 3.15879e+06 max 3.15879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158792 Ave neighs/atom = 789.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751754455863, Press = 0.115557787587388 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -76683.188 -76683.188 -76852.19 -76852.19 326.94653 326.94653 182157.94 182157.94 1344.164 1344.164 67000 -76678.123 -76678.123 -76851.432 -76851.432 335.27822 335.27822 182206.77 182206.77 -64.376788 -64.376788 Loop time of 59.0607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.406 hours/ns, 16.932 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.32 | 58.32 | 58.32 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27416 | 0.27416 | 0.27416 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4106 | 0.4106 | 0.4106 | 0.0 | 0.70 Other | | 0.05568 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159080 Ave neighs/atom = 789.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730763026027, Press = 0.0922820670623613 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -76678.123 -76678.123 -76851.432 -76851.432 335.27822 335.27822 182206.77 182206.77 -64.376788 -64.376788 68000 -76680.611 -76680.611 -76856.467 -76856.467 340.20542 340.20542 182263.73 182263.73 -2005.792 -2005.792 Loop time of 53.452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.848 hours/ns, 18.708 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.741 | 52.741 | 52.741 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21226 | 0.21226 | 0.21226 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40901 | 0.40901 | 0.40901 | 0.0 | 0.77 Other | | 0.08986 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158976 Ave neighs/atom = 789.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724000360931, Press = -0.118244585781354 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -76680.611 -76680.611 -76856.467 -76856.467 340.20542 340.20542 182263.73 182263.73 -2005.792 -2005.792 69000 -76676.826 -76676.826 -76851.464 -76851.464 337.84857 337.84857 182130.43 182130.43 2243.0333 2243.0333 Loop time of 54.9288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.258 hours/ns, 18.205 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.26 | 54.26 | 54.26 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2234 | 0.2234 | 0.2234 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40892 | 0.40892 | 0.40892 | 0.0 | 0.74 Other | | 0.03602 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158942 Ave neighs/atom = 789.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74589656256, Press = -0.128737101988537 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -76676.826 -76676.826 -76851.464 -76851.464 337.84857 337.84857 182130.43 182130.43 2243.0333 2243.0333 70000 -76682.002 -76682.002 -76848.836 -76848.836 322.75246 322.75246 182194.09 182194.09 395.72241 395.72241 Loop time of 57.1913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.886 hours/ns, 17.485 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.419 | 56.419 | 56.419 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28736 | 0.28736 | 0.28736 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40926 | 0.40926 | 0.40926 | 0.0 | 0.72 Other | | 0.07549 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15919e+06 ave 3.15919e+06 max 3.15919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159186 Ave neighs/atom = 789.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77034437725, Press = 0.273823516011965 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -76682.002 -76682.002 -76848.836 -76848.836 322.75246 322.75246 182194.09 182194.09 395.72241 395.72241 71000 -76673.229 -76673.229 -76849.971 -76849.971 341.92028 341.92028 182223.73 182223.73 -499.79158 -499.79158 Loop time of 50.067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.907 hours/ns, 19.973 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.34 | 49.34 | 49.34 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22817 | 0.22817 | 0.22817 | 0.0 | 0.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.45067 | 0.45067 | 0.45067 | 0.0 | 0.90 Other | | 0.04795 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158984 Ave neighs/atom = 789.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807895280927, Press = 0.0463108246185221 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -76673.229 -76673.229 -76849.971 -76849.971 341.92028 341.92028 182223.73 182223.73 -499.79158 -499.79158 72000 -76677.779 -76677.779 -76849.035 -76849.035 331.30637 331.30637 182253.01 182253.01 -1368.5029 -1368.5029 Loop time of 44.6724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.409 hours/ns, 22.385 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.044 | 44.044 | 44.044 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40459 | 0.40459 | 0.40459 | 0.0 | 0.91 Other | | 0.0646 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158936 Ave neighs/atom = 789.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824552296536, Press = 0.032837906209445 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -76677.779 -76677.779 -76849.035 -76849.035 331.30637 331.30637 182253.01 182253.01 -1368.5029 -1368.5029 73000 -76680.33 -76680.33 -76852.766 -76852.766 333.58948 333.58948 182236.45 182236.45 -1041.7235 -1041.7235 Loop time of 53.0252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.729 hours/ns, 18.859 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.333 | 52.333 | 52.333 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2489 | 0.2489 | 0.2489 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36397 | 0.36397 | 0.36397 | 0.0 | 0.69 Other | | 0.07968 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15882e+06 ave 3.15882e+06 max 3.15882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158816 Ave neighs/atom = 789.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839287474725, Press = -0.286912643053426 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -76680.33 -76680.33 -76852.766 -76852.766 333.58948 333.58948 182236.45 182236.45 -1041.7235 -1041.7235 74000 -76678.802 -76678.802 -76851.018 -76851.018 333.1632 333.1632 182146.24 182146.24 1774.0793 1774.0793 Loop time of 50.5551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.043 hours/ns, 19.780 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.943 | 49.943 | 49.943 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32726 | 0.32726 | 0.32726 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24079 | 0.24079 | 0.24079 | 0.0 | 0.48 Other | | 0.04362 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1589e+06 ave 3.1589e+06 max 3.1589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158896 Ave neighs/atom = 789.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835252729324, Press = 0.0558135113263137 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -76678.802 -76678.802 -76851.018 -76851.018 333.1632 333.1632 182146.24 182146.24 1774.0793 1774.0793 75000 -76682.975 -76682.975 -76853.037 -76853.037 328.99612 328.99612 182206.08 182206.08 -151.68213 -151.68213 Loop time of 50.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.129 hours/ns, 19.660 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.108 | 50.108 | 50.108 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27923 | 0.27923 | 0.27923 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38818 | 0.38818 | 0.38818 | 0.0 | 0.76 Other | | 0.08834 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15912e+06 ave 3.15912e+06 max 3.15912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159116 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829675596678, Press = 0.140260050298904 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -76682.975 -76682.975 -76853.037 -76853.037 328.99612 328.99612 182206.08 182206.08 -151.68213 -151.68213 76000 -76681.636 -76681.636 -76852.381 -76852.381 330.31732 330.31732 182184.61 182184.61 535.987 535.987 Loop time of 51.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.342 hours/ns, 19.368 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.078 | 51.078 | 51.078 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18048 | 0.18048 | 0.18048 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27813 | 0.27813 | 0.27813 | 0.0 | 0.54 Other | | 0.09526 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158956 Ave neighs/atom = 789.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822137449129, Press = -0.0463846448282087 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -76681.636 -76681.636 -76852.381 -76852.381 330.31732 330.31732 182184.61 182184.61 535.987 535.987 77000 -76682.535 -76682.535 -76854.167 -76854.167 332.03467 332.03467 182213.02 182213.02 -403.89726 -403.89726 Loop time of 40.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 2.144 ns/day, 11.193 hours/ns, 24.817 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.735 | 39.735 | 39.735 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23799 | 0.23799 | 0.23799 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29555 | 0.29555 | 0.29555 | 0.0 | 0.73 Other | | 0.02592 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158988 Ave neighs/atom = 789.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804306755163, Press = 0.144556213213825 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -76682.535 -76682.535 -76854.167 -76854.167 332.03467 332.03467 182213.02 182213.02 -403.89726 -403.89726 78000 -76682.136 -76682.136 -76851.992 -76851.992 328.59732 328.59732 182214.33 182214.33 -345.30535 -345.30535 Loop time of 32.7038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.084 hours/ns, 30.578 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.241 | 32.241 | 32.241 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25181 | 0.25181 | 0.25181 | 0.0 | 0.77 Other | | 0.04668 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15891e+06 ave 3.15891e+06 max 3.15891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158906 Ave neighs/atom = 789.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823162916285, Press = -0.117215931247527 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -76682.136 -76682.136 -76851.992 -76851.992 328.59732 328.59732 182214.33 182214.33 -345.30535 -345.30535 79000 -76681.626 -76681.626 -76853.024 -76853.024 331.58173 331.58173 182229.21 182229.21 -832.88146 -832.88146 Loop time of 30.3121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.850 ns/day, 8.420 hours/ns, 32.990 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.886 | 29.886 | 29.886 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18551 | 0.18551 | 0.18551 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21401 | 0.21401 | 0.21401 | 0.0 | 0.71 Other | | 0.02683 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159094 Ave neighs/atom = 789.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866687082396, Press = -0.0109020795079965 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -76681.626 -76681.626 -76853.024 -76853.024 331.58173 331.58173 182229.21 182229.21 -832.88146 -832.88146 80000 -76684.464 -76684.464 -76854.459 -76854.459 328.86559 328.86559 182181.85 182181.85 526.27215 526.27215 Loop time of 29.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.891 ns/day, 8.302 hours/ns, 33.458 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.512 | 29.512 | 29.512 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18569 | 0.18569 | 0.18569 | 0.0 | 0.62 Other | | 0.06683 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158990 Ave neighs/atom = 789.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868295133671, Press = -0.25821297439479 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -76684.464 -76684.464 -76854.459 -76854.459 328.86559 328.86559 182181.85 182181.85 526.27215 526.27215 81000 -76678.83 -76678.83 -76850.613 -76850.613 332.32519 332.32519 182164.5 182164.5 1242.7413 1242.7413 Loop time of 29.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.965 ns/day, 8.095 hours/ns, 34.314 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 | 28.767 | 28.767 | 28.767 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12417 | 0.12417 | 0.12417 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22514 | 0.22514 | 0.22514 | 0.0 | 0.77 Other | | 0.02679 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159140 Ave neighs/atom = 789.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83979621486, Press = 0.203598606362057 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -76678.83 -76678.83 -76850.613 -76850.613 332.32519 332.32519 182164.5 182164.5 1242.7413 1242.7413 82000 -76684.436 -76684.436 -76852.574 -76852.574 325.27365 325.27365 182236.07 182236.07 -1034.736 -1034.736 Loop time of 28.6757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.965 hours/ns, 34.873 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.258 | 28.258 | 28.258 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22729 | 0.22729 | 0.22729 | 0.0 | 0.79 Other | | 0.02707 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15916e+06 ave 3.15916e+06 max 3.15916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159160 Ave neighs/atom = 789.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837166865907, Press = -0.0777925126052189 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -76684.436 -76684.436 -76852.574 -76852.574 325.27365 325.27365 182236.07 182236.07 -1034.736 -1034.736 83000 -76678.497 -76678.497 -76851.501 -76851.501 334.68846 334.68846 182156.68 182156.68 1446.3842 1446.3842 Loop time of 31.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.652 hours/ns, 32.107 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.737 | 30.737 | 30.737 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19251 | 0.19251 | 0.19251 | 0.0 | 0.62 Other | | 0.07198 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158936 Ave neighs/atom = 789.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817638959206, Press = 0.025155450064767 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -76678.497 -76678.497 -76851.501 -76851.501 334.68846 334.68846 182156.68 182156.68 1446.3842 1446.3842 84000 -76682.88 -76682.88 -76853.366 -76853.366 329.81613 329.81613 182201.68 182201.68 -22.431473 -22.431473 Loop time of 29.1483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.097 hours/ns, 34.307 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.803 | 28.803 | 28.803 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19389 | 0.19389 | 0.19389 | 0.0 | 0.67 Other | | 0.04713 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15924e+06 ave 3.15924e+06 max 3.15924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159236 Ave neighs/atom = 789.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807859925514, Press = 0.24433327347465 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -76682.88 -76682.88 -76853.366 -76853.366 329.81613 329.81613 182201.68 182201.68 -22.431473 -22.431473 85000 -76681.098 -76681.098 -76853.117 -76853.117 332.78344 332.78344 182251.77 182251.77 -1507.4953 -1507.4953 Loop time of 29.5078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.889 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.091 | 29.091 | 29.091 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21496 | 0.21496 | 0.21496 | 0.0 | 0.73 Other | | 0.04646 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159054 Ave neighs/atom = 789.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804575972419, Press = -0.0637199391239296 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -76681.098 -76681.098 -76853.117 -76853.117 332.78344 332.78344 182251.77 182251.77 -1507.4953 -1507.4953 86000 -76683.278 -76683.278 -76852.283 -76852.283 326.95127 326.95127 182169.33 182169.33 1003.6779 1003.6779 Loop time of 29.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.161 hours/ns, 34.039 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.064 | 29.064 | 29.064 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.55 Other | | 0.02659 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158990 Ave neighs/atom = 789.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792859721809, Press = -0.0206805677948101 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -76683.278 -76683.278 -76852.283 -76852.283 326.95127 326.95127 182169.33 182169.33 1003.6779 1003.6779 87000 -76680.649 -76680.649 -76852.447 -76852.447 332.35441 332.35441 182190.04 182190.04 382.23548 382.23548 Loop time of 31.8871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.858 hours/ns, 31.361 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.493 | 31.493 | 31.493 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 0.70 Other | | 0.0466 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159054 Ave neighs/atom = 789.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811586361006, Press = 0.16359519044567 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -76680.649 -76680.649 -76852.447 -76852.447 332.35441 332.35441 182190.04 182190.04 382.23548 382.23548 88000 -76677.767 -76677.767 -76852.508 -76852.508 338.04805 338.04805 182233.16 182233.16 -910.71703 -910.71703 Loop time of 29.607 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.224 hours/ns, 33.776 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.301 | 29.301 | 29.301 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 0.56 Other | | 0.03689 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158980 Ave neighs/atom = 789.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.826892549443, Press = -0.0717849310326068 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -76677.767 -76677.767 -76852.508 -76852.508 338.04805 338.04805 182233.16 182233.16 -910.71703 -910.71703 89000 -76686.291 -76686.291 -76853.832 -76853.832 324.11933 324.11933 182159.84 182159.84 1203.1734 1203.1734 Loop time of 30.1952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.388 hours/ns, 33.118 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.841 | 29.841 | 29.841 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22221 | 0.22221 | 0.22221 | 0.0 | 0.74 Other | | 0.02679 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159094 Ave neighs/atom = 789.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825858921753, Press = 0.00500495631173201 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -76686.291 -76686.291 -76853.832 -76853.832 324.11933 324.11933 182159.84 182159.84 1203.1734 1203.1734 90000 -76679.446 -76679.446 -76849.443 -76849.443 328.87001 328.87001 182191.94 182191.94 454.06974 454.06974 Loop time of 27.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.676 | 26.676 | 26.676 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15406 | 0.15406 | 0.15406 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18443 | 0.18443 | 0.18443 | 0.0 | 0.68 Other | | 0.03708 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159140 Ave neighs/atom = 789.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814460664809, Press = 0.0767272894789141 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -76679.446 -76679.446 -76849.443 -76849.443 328.87001 328.87001 182191.94 182191.94 454.06974 454.06974 91000 -76677.696 -76677.696 -76851.304 -76851.304 335.85587 335.85587 182224.89 182224.89 -604.243 -604.243 Loop time of 45.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.653 hours/ns, 21.953 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.943 | 44.943 | 44.943 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23625 | 0.23625 | 0.23625 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31035 | 0.31035 | 0.31035 | 0.0 | 0.68 Other | | 0.06247 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15903e+06 ave 3.15903e+06 max 3.15903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159032 Ave neighs/atom = 789.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813637333462, Press = 0.00198917832181822 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -76677.696 -76677.696 -76851.304 -76851.304 335.85587 335.85587 182224.89 182224.89 -604.243 -604.243 92000 -76682.125 -76682.125 -76851.306 -76851.306 327.29132 327.29132 182189.19 182189.19 444.27338 444.27338 Loop time of 51.5367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.316 hours/ns, 19.404 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.886 | 50.886 | 50.886 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32833 | 0.32833 | 0.32833 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29674 | 0.29674 | 0.29674 | 0.0 | 0.58 Other | | 0.02515 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158942 Ave neighs/atom = 789.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833973426069, Press = 0.0272830494608076 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -76682.125 -76682.125 -76851.306 -76851.306 327.29132 327.29132 182189.19 182189.19 444.27338 444.27338 93000 -76679.964 -76679.964 -76851.663 -76851.663 332.16252 332.16252 182206.22 182206.22 -67.735938 -67.735938 Loop time of 49.9373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.871 hours/ns, 20.025 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.285 | 49.285 | 49.285 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22705 | 0.22705 | 0.22705 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3487 | 0.3487 | 0.3487 | 0.0 | 0.70 Other | | 0.07673 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158976 Ave neighs/atom = 789.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851856130047, Press = 0.0398316877560363 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -76679.964 -76679.964 -76851.663 -76851.663 332.16252 332.16252 182206.22 182206.22 -67.735938 -67.735938 94000 -76680.51 -76680.51 -76853.409 -76853.409 334.48569 334.48569 182195.42 182195.42 178.32219 178.32219 Loop time of 42.0138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.671 hours/ns, 23.802 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.436 | 41.436 | 41.436 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20169 | 0.20169 | 0.20169 | 0.0 | 0.48 Output | 0.020065 | 0.020065 | 0.020065 | 0.0 | 0.05 Modify | 0.30048 | 0.30048 | 0.30048 | 0.0 | 0.72 Other | | 0.05547 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15912e+06 ave 3.15912e+06 max 3.15912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159116 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874477379602, Press = 0.0374483065333182 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -76680.51 -76680.51 -76853.409 -76853.409 334.48569 334.48569 182195.42 182195.42 178.32219 178.32219 95000 -76679.986 -76679.986 -76853.153 -76853.153 335.00386 335.00386 182250.62 182250.62 -1481.3293 -1481.3293 Loop time of 48.7674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.506 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.169 | 48.169 | 48.169 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22318 | 0.22318 | 0.22318 | 0.0 | 0.46 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29549 | 0.29549 | 0.29549 | 0.0 | 0.61 Other | | 0.07977 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159110 Ave neighs/atom = 789.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87671270464, Press = 0.0888302090035218 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -76679.986 -76679.986 -76853.153 -76853.153 335.00386 335.00386 182250.62 182250.62 -1481.3293 -1481.3293 96000 -76679.214 -76679.214 -76851.493 -76851.493 333.28606 333.28606 182269.83 182269.83 -1985.4854 -1985.4854 Loop time of 44.3889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.330 hours/ns, 22.528 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.899 | 43.899 | 43.899 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19556 | 0.19556 | 0.19556 | 0.0 | 0.44 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.25242 | 0.25242 | 0.25242 | 0.0 | 0.57 Other | | 0.04157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158960 Ave neighs/atom = 789.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884992384561, Press = -0.0319971645568152 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -76679.214 -76679.214 -76851.493 -76851.493 333.28606 333.28606 182269.83 182269.83 -1985.4854 -1985.4854 97000 -76681.084 -76681.084 -76852.359 -76852.359 331.34321 331.34321 182194.05 182194.05 265.68516 265.68516 Loop time of 43.2107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 12.003 hours/ns, 23.142 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.622 | 42.622 | 42.622 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22657 | 0.22657 | 0.22657 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33615 | 0.33615 | 0.33615 | 0.0 | 0.78 Other | | 0.02581 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15877e+06 ave 3.15877e+06 max 3.15877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158766 Ave neighs/atom = 789.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880054370919, Press = -0.232702152552254 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -76681.084 -76681.084 -76852.359 -76852.359 331.34321 331.34321 182194.05 182194.05 265.68516 265.68516 98000 -76678.847 -76678.847 -76848.647 -76848.647 328.49003 328.49003 182141.73 182141.73 2010.4178 2010.4178 Loop time of 49.3645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.750 ns/day, 13.712 hours/ns, 20.257 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.735 | 48.735 | 48.735 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30616 | 0.30616 | 0.30616 | 0.0 | 0.62 Other | | 0.07321 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159092 Ave neighs/atom = 789.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885645750332, Press = 0.16450565111403 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -76678.847 -76678.847 -76848.647 -76848.647 328.49003 328.49003 182141.73 182141.73 2010.4178 2010.4178 99000 -76678.959 -76678.959 -76850.617 -76850.617 332.08506 332.08506 182224.72 182224.72 -577.27767 -577.27767 Loop time of 50.0889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.914 hours/ns, 19.964 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.481 | 49.481 | 49.481 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4115 | 0.4115 | 0.4115 | 0.0 | 0.82 Other | | 0.04436 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159058 Ave neighs/atom = 789.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881292850484, Press = 0.0664757769526399 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -76678.959 -76678.959 -76850.617 -76850.617 332.08506 332.08506 182224.72 182224.72 -577.27767 -577.27767 100000 -76680.603 -76680.603 -76854.635 -76854.635 336.67685 336.67685 182209 182209 -273.49833 -273.49833 Loop time of 40.0242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.159 ns/day, 11.118 hours/ns, 24.985 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 | 39.457 | 39.457 | 39.457 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34431 | 0.34431 | 0.34431 | 0.0 | 0.86 Other | | 0.06599 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159104 Ave neighs/atom = 789.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884595926989, Press = 0.0178980535318487 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -76680.603 -76680.603 -76854.635 -76854.635 336.67685 336.67685 182209 182209 -273.49833 -273.49833 101000 -76673.978 -76673.978 -76848.102 -76848.102 336.85401 336.85401 182176.69 182176.69 1013.2623 1013.2623 Loop time of 44.3339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.556 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.675 | 43.675 | 43.675 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26306 | 0.26306 | 0.26306 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33011 | 0.33011 | 0.33011 | 0.0 | 0.74 Other | | 0.06561 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159062 Ave neighs/atom = 789.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892807809948, Press = 0.0886433236482937 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -76673.978 -76673.978 -76848.102 -76848.102 336.85401 336.85401 182176.69 182176.69 1013.2623 1013.2623 102000 -76680.431 -76680.431 -76856.194 -76856.194 340.02402 340.02402 182241.3 182241.3 -1314.9712 -1314.9712 Loop time of 49.4295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.730 hours/ns, 20.231 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.79 | 48.79 | 48.79 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32192 | 0.32192 | 0.32192 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26776 | 0.26776 | 0.26776 | 0.0 | 0.54 Other | | 0.04931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158974 Ave neighs/atom = 789.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911614574864, Press = -0.0364504200249998 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -76680.431 -76680.431 -76856.194 -76856.194 340.02402 340.02402 182241.3 182241.3 -1314.9712 -1314.9712 103000 -76674.112 -76674.112 -76844.834 -76844.834 330.2744 330.2744 182240.5 182240.5 -789.90825 -789.90825 Loop time of 44.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.300 hours/ns, 22.584 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.633 | 43.633 | 43.633 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23283 | 0.23283 | 0.23283 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34081 | 0.34081 | 0.34081 | 0.0 | 0.77 Other | | 0.07253 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159114 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930681268162, Press = -0.112336152922468 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -76674.112 -76674.112 -76844.834 -76844.834 330.2744 330.2744 182240.5 182240.5 -789.90825 -789.90825 104000 -76679.729 -76679.729 -76853.111 -76853.111 335.41946 335.41946 182140.22 182140.22 1869.3151 1869.3151 Loop time of 44.061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.696 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 | 43.405 | 43.405 | 43.405 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20295 | 0.20295 | 0.20295 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40734 | 0.40734 | 0.40734 | 0.0 | 0.92 Other | | 0.0459 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15886e+06 ave 3.15886e+06 max 3.15886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158858 Ave neighs/atom = 789.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933407667593, Press = 0.0267677769690014 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -76679.729 -76679.729 -76853.111 -76853.111 335.41946 335.41946 182140.22 182140.22 1869.3151 1869.3151 105000 -76680.344 -76680.344 -76854.199 -76854.199 336.3348 336.3348 182210.55 182210.55 -304.73731 -304.73731 Loop time of 48.6738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.520 hours/ns, 20.545 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.045 | 48.045 | 48.045 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17654 | 0.17654 | 0.17654 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40275 | 0.40275 | 0.40275 | 0.0 | 0.83 Other | | 0.04927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15921e+06 ave 3.15921e+06 max 3.15921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159214 Ave neighs/atom = 789.803 Neighbor list builds = 0 Dangerous builds = 0 182203.939982987 LAMMPS calculation completed