LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.9173861 3.9173861 3.9173861 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173861 39.173861 39.173861) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 60115.8675611102 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22927.602 -22927.602 -23079.135 -23079.135 293.15 293.15 60115.868 60115.868 2692.4357 2692.4357 1000 -22780.869 -22780.869 -22939.934 -22939.934 307.7225 307.7225 60428.219 60428.219 2902.6684 2902.6684 Loop time of 127.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.453 hours/ns, 7.835 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.42 | 127.42 | 127.42 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 0.02 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.14 Other | | 0.0167 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168000.0 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 42.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22780.869 -22780.869 -22939.934 -22939.934 307.7225 307.7225 60428.219 60428.219 2902.6684 2902.6684 2000 -22782.496 -22782.496 -22939.898 -22939.898 304.50628 304.50628 60452.789 60452.789 1507.9577 1507.9577 Loop time of 122.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.043 hours/ns, 8.160 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.23 | 122.23 | 122.23 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066539 | 0.066539 | 0.066539 | 0.0 | 0.05 Output | 6.34e-05 | 6.34e-05 | 6.34e-05 | 0.0 | 0.00 Modify | 0.22076 | 0.22076 | 0.22076 | 0.0 | 0.18 Other | | 0.03671 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22743.62 -22743.62 -22921.593 -22921.593 344.30014 344.30014 60466.128 60466.128 1972.8694 1972.8694 3000 -22746.382 -22746.382 -22912.726 -22912.726 321.80396 321.80396 60486.739 60486.739 960.70697 960.70697 Loop time of 111.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.087 hours/ns, 8.935 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.7 | 111.7 | 111.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 0.02 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.17267 | 0.17267 | 0.17267 | 0.0 | 0.15 Other | | 0.01659 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22746.382 -22746.382 -22912.726 -22912.726 321.80396 321.80396 60486.739 60486.739 960.70697 960.70697 4000 -22749.82 -22749.82 -22917.83 -22917.83 325.02779 325.02779 60532.599 60532.599 -1188.2489 -1188.2489 Loop time of 159.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.540 ns/day, 44.422 hours/ns, 6.253 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.59 | 159.59 | 159.59 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05555 | 0.05555 | 0.05555 | 0.0 | 0.03 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 0.16 Other | | 0.01699 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168048.0 ave 168048 max 168048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168048 Ave neighs/atom = 42.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22749.82 -22749.82 -22917.834 -22936.794 290.46591 290.46591 60498.233 60498.233 -812.09306 -812.09306 5000 -22779.568 -22779.568 -22934.385 -22934.385 299.50431 299.50431 60490.541 60490.541 -247.56736 -247.56736 Loop time of 220.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.337 hours/ns, 4.529 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.45 | 220.45 | 220.45 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045617 | 0.045617 | 0.045617 | 0.0 | 0.02 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.30379 | 0.30379 | 0.30379 | 0.0 | 0.14 Other | | 0.01659 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.213052011109, Press = -106.959257286144 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22779.568 -22779.568 -22934.385 -22934.385 299.50431 299.50431 60490.541 60490.541 -247.56736 -247.56736 6000 -22788.454 -22788.454 -22937.815 -22937.815 288.94835 288.94835 60461.587 60461.587 852.3127 852.3127 Loop time of 218.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.570 hours/ns, 4.586 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.57 | 217.57 | 217.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068097 | 0.068097 | 0.068097 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.40113 | 0.40113 | 0.40113 | 0.0 | 0.18 Other | | 0.01684 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.736143407095, Press = -9.07894721490821 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22788.454 -22788.454 -22937.815 -22937.815 288.94835 288.94835 60461.587 60461.587 852.3127 852.3127 7000 -22781.511 -22781.511 -22933.743 -22933.743 294.50228 294.50228 60448.621 60448.621 1796.701 1796.701 Loop time of 208.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.932 hours/ns, 4.795 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 | 208.18 | 208.18 | 208.18 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045658 | 0.045658 | 0.045658 | 0.0 | 0.02 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.31167 | 0.31167 | 0.31167 | 0.0 | 0.15 Other | | 0.0166 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.312740537328, Press = 25.5127863199218 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22781.511 -22781.511 -22933.743 -22933.743 294.50228 294.50228 60448.621 60448.621 1796.701 1796.701 8000 -22786.025 -22786.025 -22935.587 -22935.587 289.33827 289.33827 60511.25 60511.25 -1405.3481 -1405.3481 Loop time of 195.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.357 hours/ns, 5.110 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.29 | 195.29 | 195.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085724 | 0.085724 | 0.085724 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.23667 | 0.23667 | 0.23667 | 0.0 | 0.12 Other | | 0.0766 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.503924326735, Press = 7.00859281337462 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22786.025 -22786.025 -22935.587 -22935.587 289.33827 289.33827 60511.25 60511.25 -1405.3481 -1405.3481 9000 -22780.622 -22780.622 -22934.281 -22934.281 297.26496 297.26496 60513.024 60513.024 -1070.6316 -1070.6316 Loop time of 198.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.126 hours/ns, 5.039 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.11 | 198.11 | 198.11 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025637 | 0.025637 | 0.025637 | 0.0 | 0.01 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.30048 | 0.30048 | 0.30048 | 0.0 | 0.15 Other | | 0.01655 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.812485611371, Press = 21.1325738390286 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22763.626 -22763.626 -22926.272 -22926.272 314.6505 314.6505 60475.002 60475.002 1020.5168 1020.5168 10000 -22765.759 -22765.759 -22928.469 -22928.469 314.77443 314.77443 60441.349 60441.349 2724.3728 2724.3728 Loop time of 201.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 56.007 hours/ns, 4.960 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 | 201.25 | 201.25 | 201.25 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04554 | 0.04554 | 0.04554 | 0.0 | 0.02 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.31663 | 0.31663 | 0.31663 | 0.0 | 0.16 Other | | 0.01686 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.712881545891, Press = 11.7392279935135 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22765.759 -22765.759 -22928.469 -22928.469 314.77443 314.77443 60441.349 60441.349 2724.3728 2724.3728 11000 -22765.069 -22765.069 -22925.095 -22925.095 309.57939 309.57939 60456.878 60456.878 1666.3922 1666.3922 Loop time of 183.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.472 ns/day, 50.885 hours/ns, 5.459 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.67 | 182.67 | 182.67 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095825 | 0.095825 | 0.095825 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.38512 | 0.38512 | 0.38512 | 0.0 | 0.21 Other | | 0.03683 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.935166805091, Press = 3.5017496330319 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/av(min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22784.425 -22784.425 -22937.726 -22937.726 296.57252 296.57252 60486.126 60486.126 -341.5005 -341.5005 12000 -22783.428 -22783.428 -22933.409 -22933.409 290.14722 290.14722 60480.693 60480.693 179.67656 179.67656 Loop time of 184.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.380 hours/ns, 5.406 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.62 | 184.62 | 184.62 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045948 | 0.045948 | 0.045948 | 0.0 | 0.02 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.26849 | 0.26849 | 0.26849 | 0.0 | 0.15 Other | | 0.03645 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827909646703, Press = -0.151838246208602 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22783.428 -22783.428 -22933.409 -22933.409 290.14722 290.14722 60480.693 60480.693 179.67656 179.67656 13000 -22786.494 -22786.494 -22937.23 -22937.23 291.60928 291.60928 60477.878 60477.878 398.4472 398.4472 Loop time of 178.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.662 hours/ns, 5.593 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.54 | 178.54 | 178.54 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046027 | 0.046027 | 0.046027 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16 | 0.16 | 0.16 | 0.0 | 0.09 Other | | 0.03662 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.974031525701, Press = 6.85099870716222 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22786.494 -22786.494 -22937.23 -22937.23 291.60928 291.60928 60477.878 60477.878 398.4472 398.4472 14000 -22782.924 -22782.924 -22933.752 -22933.752 291.78702 291.78702 60537.492 60537.492 -2845.3717 -2845.3717 Loop time of 143.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.776 hours/ns, 6.9s/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.67 | 148.67 | 148.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 0.02 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.25799 | 0.25799 | 0.25799 | 0.0 | 0.17 Other | | 0.01674 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.65883163064, Press = 3.43670787166539 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22762.078 -22762.078 -22924.305 -22924.305 313.83854 313.83854 60565.086 60565.086 -3073.9547 -3073.9547 15000 -22767.959 -22767.959 -22928.81 -22928.81 311.17728 311.17728 60549.252 60549.252 -2842.5608 -2842.5608 Loop time of 144.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.198 hours/ns, 6.910 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.44 | 144.44 | 144.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025348 | 0.025348 | 0.025348 | 0.0 | 0.02 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.22182 | 0.22182 | 0.22182 | 0.0 | 0.15 Other | | 0.02678 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040.0 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.697212982588, Press = 10.208546033257 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22767.959 -22767.959 -22928.81 -22928.81 311.17728 311.17728 60549.252 60549.252 -2842.5608 -2842.5608 16000 -22760.675 -22760.675 -22923.721 -22923.721 315.42471 315.42471 60486.541 60486.541 537.67173 537.67173 Loop time of 132.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.693 hours/ns, 7.570 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.87 | 131.87 | 131.87 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025375 | 0.025375 | 0.025375 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.1784 | 0.1784 | 0.1784 | 0.0 | 0.14 Other | | 0.01674 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.750357734546, Press = 3.17580064878637 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22760.675 -22760.675 -22923.721 -22923.721 315.42471 315.42471 60486.541 60486.541 537.67173 537.67173 17000 -22766.23 -22766.23 -22928.141 -22928.141 313.22767 313.22767 60505.558 60505.558 -488.77995 -488.77995 Loop time of 114.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.933 hours/ns, 8.699 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.75 | 114.75 | 114.75 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027003 | 0.027003 | 0.027003 | 0.0 | 0.02 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.14 Other | | 0.01662 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.774458070985, Press = 1.31392700611488 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22766.23 -22766.23 -22928.141 -22928.141 313.22767 313.22767 60505.558 60505.558 -488.77995 -488.77995 18000 -22760.215 -22760.215 -22922.783 -22922.783 314.49983 314.49983 60521.24 60521.24 -1209.026 -1209.026 Loop time of 116.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.455 hours/ns, 8.559 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.58 | 116.58 | 116.58 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 0.02 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.21891 | 0.21891 | 0.21891 | 0.0 | 0.19 Other | | 0.01686 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.922697046231, Press = 0.204836332573387 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22760.215 -22760.215 -22922.783 -22922.783 314.49983 314.49983 60521.24 60521.24 -1209.026 -1209.026 19000 -22763.326 -22763.326 -22928.015 -22928.015 318.60168 318.60168 60519.279 60519.279 -1003.9719 -1003.9719 Loop time of 113.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.520 hours/ns, 8.813 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.25 | 113.25 | 113.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 0.02 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.14 Other | | 0.0369 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.816752608305, Press = 0.177489081728833 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22763.326 -22763.326 -22928.015 -22928.015 318.60168 318.60168 60519.279 60519.279 -1003.9719 -1003.9719 20000 -22764.846 -22764.846 -22922.029 -22922.029 304.08229 304.08229 60574.958 60574.958 -3790.4568 -3790.4568 Loop time of 116.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.362 hours/ns, 8.583 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.3 | 116.3 | 116.3 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 0.02 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.14 Other | | 0.01659 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.710184450809, Press = -1.40587830891474 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22764.846 -22764.846 -22922.029 -22922.029 304.08229 304.08229 60574.958 60574.958 -3790.4568 -3790.4568 21000 -22770.326 -22770.326 -22929.277 -22929.277 307.50243 307.50243 60529.701 60529.701 -1991.83 -1991.83 Loop time of 114.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.746 hours/ns, 8.750 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.07 | 114.07 | 114.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025362 | 0.025362 | 0.025362 | 0.0 | 0.02 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.15778 | 0.15778 | 0.15778 | 0.0 | 0.14 Other | | 0.03681 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.702253750103, Press = 2.6528260587333 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22770.326 -22770.326 -22929.277 -22929.277 307.50243 307.50243 60529.701 60529.701 -1991.83 -1991.83 22000 -22763.763 -22763.763 -22926.463 -22926.463 314.75459 314.75459 60529.92 60529.92 -1514.2545 -1514.2545 Loop time of 107.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.757 hours/ns, 9.335 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.93 | 106.93 | 106.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.02 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.15824 | 0.15824 | 0.15824 | 0.0 | 0.15 Other | | 0.01684 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.563136485911, Press = 2.49492122441881 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22763.763 -22763.763 -22926.463 -22926.463 314.75459 314.75459 60529.92 60529.92 -1514.2545 -1514.2545 23000 -22766.555 -22766.555 -22928.693 -22928.693 313.66753 313.66753 60502.222 60502.222 -361.05776 -361.05776 Loop time of 104.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.926 hours/ns, 9.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.93 | 103.93 | 103.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025198 | 0.025198 | 0.025198 | 0.0 | 0.02 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.15982 | 0.15982 | 0.15982 | 0.0 | 0.15 Other | | 0.01654 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455883598997, Press = 3.90912641173512 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22766.555 -22766.555 -22928.693 -22928.693 313.66753 313.66753 60502.222 60502.222 -361.05776 -361.05776 24000 -22768.255 -22768.255 -22931.927 -22931.927 316.6348 316.6348 60504.068 60504.068 -695.26007 -695.26007 Loop time of 103.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.771 hours/ns, 9.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.38 | 103.38 | 103.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025242 | 0.025242 | 0.025242 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.15 Other | | 0.01681 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505768655919, Press = 3.52936023671406 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22768.255 -22768.255 -22931.927 -22931.927 316.6348 316.6348 60504.068 60504.068 -695.26007 -695.26007 25000 -22765.029 -22765.029 -22927.377 -22927.377 314.074 314.074 60533.348 60533.348 -2095.5231 -2095.5231 Loop time of 103.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.844 hours/ns, 9.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.64 | 103.64 | 103.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025003 | 0.025003 | 0.025003 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.15 Other | | 0.01658 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455209524123, Press = 1.9848900471759 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22765.029 -22765.029 -22927.377 -22927.377 314.074 314.074 60533.348 60533.348 -2095.5231 -2095.5231 26000 -22767.532 -22767.532 -22931.486 -22931.486 317.17873 317.17873 60490.589 60490.589 -122.12368 -122.12368 Loop time of 102.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.584 hours/ns, 9.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.7 | 102.7 | 102.7 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 0.02 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15658 | 0.15658 | 0.15658 | 0.0 | 0.15 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324595681331, Press = 3.79740554036201 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22767.532 -22767.532 -22931.486 -22931.486 317.17873 317.17873 60490.589 60490.589 -122.12368 -122.12368 27000 -22770.963 -22770.963 -22930.7 -22930.7 309.02143 309.02143 60489.972 60489.972 -123.4218 -123.4218 Loop time of 103.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.762 hours/ns, 9.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.35 | 103.35 | 103.35 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025032 | 0.025032 | 0.025032 | 0.0 | 0.02 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15767 | 0.15767 | 0.15767 | 0.0 | 0.15 Other | | 0.01666 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168036.0 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.310588784343, Press = 3.06526831282473 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22770.963 -22770.963 -22930.7 -22930.7 309.02143 309.02143 60489.972 60489.972 -123.4218 -123.4218 28000 -22766.703 -22766.703 -22928.961 -22928.961 313.89915 313.89915 60521.091 60521.091 -1407.1189 -1407.1189 Loop time of 103.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.785 hours/ns, 9.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.43 | 103.43 | 103.43 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024958 | 0.024958 | 0.024958 | 0.0 | 0.02 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15765 | 0.15765 | 0.15765 | 0.0 | 0.15 Other | | 0.01647 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163898999745, Press = 2.85648993784527 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22766.703 -22766.703 -22928.961 -22928.961 313.89915 313.89915 60521.091 60521.091 -1407.1189 -1407.1189 29000 -22768.12 -22768.12 -22926.478 -22926.478 306.35274 306.35274 60479.394 60479.394 680.86289 680.86289 Loop time of 100.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.846 hours/ns, 9.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.05 | 100.05 | 100.05 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024603 | 0.024603 | 0.024603 | 0.0 | 0.02 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.15 Other | | 0.01624 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181090554181, Press = 4.21827688035946 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22768.12 -22768.12 -22926.478 -22926.478 306.35274 306.35274 60479.394 60479.394 680.86289 680.86289 30000 -22755.928 -22755.928 -22923.087 -22923.087 323.3807 323.3807 60447.475 60447.475 2573.774 2573.774 Loop time of 93.8502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.069 hours/ns, 10.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.661 | 93.661 | 93.661 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 0.03 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.16 Other | | 0.01544 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253712703458, Press = 3.58105428917108 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22755.928 -22755.928 -22923.087 -22923.087 323.3807 323.3807 60447.475 60447.475 2573.774 2573.774 31000 -22768.868 -22768.868 -22928.638 -22928.638 309.08554 309.08554 60448.032 60448.032 2040.3487 2040.3487 Loop time of 94.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.382 hours/ns, 10.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.785 | 94.785 | 94.785 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.16 Other | | 0.01558 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294729512392, Press = 2.16453539216872 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22768.868 -22768.868 -22928.638 -22928.638 309.08554 309.08554 60448.032 60448.032 2040.3487 2040.3487 32000 -22765.251 -22765.251 -22927.354 -22927.354 313.59897 313.59897 60457.922 60457.922 1745.4409 1745.4409 Loop time of 89.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.915 hours/ns, 11.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.512 | 89.512 | 89.512 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023029 | 0.023029 | 0.023029 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.16 Other | | 0.01486 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278578328995, Press = 1.03634827132295 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22765.251 -22765.251 -22927.354 -22927.354 313.59897 313.59897 60457.922 60457.922 1745.4409 1745.4409 33000 -22768.687 -22768.687 -22929.769 -22929.769 311.62311 311.62311 60503.031 60503.031 -359.93579 -359.93579 Loop time of 89.5215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.867 hours/ns, 11.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.338 | 89.338 | 89.338 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023075 | 0.023075 | 0.023075 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.14517 | 0.14517 | 0.14517 | 0.0 | 0.16 Other | | 0.01498 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.272298200313, Press = 0.699386993804205 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22768.687 -22768.687 -22929.769 -22929.769 311.62311 311.62311 60503.031 60503.031 -359.93579 -359.93579 34000 -22762.53 -22762.53 -22926.248 -22926.248 316.72363 316.72363 60508.048 60508.048 -455.17979 -455.17979 Loop time of 89.6461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.902 hours/ns, 11.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.462 | 89.462 | 89.462 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022983 | 0.022983 | 0.022983 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.14569 | 0.14569 | 0.14569 | 0.0 | 0.16 Other | | 0.01494 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.249944394049, Press = 1.60093866628099 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22762.53 -22762.53 -22926.248 -22926.248 316.72363 316.72363 60508.048 60508.048 -455.17979 -455.17979 35000 -22762.601 -22762.601 -22927.322 -22927.322 318.6635 318.6635 60480.651 60480.651 876.21288 876.21288 Loop time of 89.8936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.970 hours/ns, 11.124 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.71 | 89.71 | 89.71 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023192 | 0.023192 | 0.023192 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.14542 | 0.14542 | 0.14542 | 0.0 | 0.16 Other | | 0.01492 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.221400697987, Press = 1.68261700592903 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22762.601 -22762.601 -22927.322 -22927.322 318.6635 318.6635 60480.651 60480.651 876.21288 876.21288 36000 -22768.383 -22768.383 -22928.527 -22928.527 309.80819 309.80819 60477.521 60477.521 710.27855 710.27855 Loop time of 86.4485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.013 hours/ns, 11.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.27 | 86.27 | 86.27 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.14213 | 0.14213 | 0.14213 | 0.0 | 0.16 Other | | 0.01443 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168042.0 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.236139624317, Press = 1.18878383760575 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22768.383 -22768.383 -22928.527 -22928.527 309.80819 309.80819 60477.521 60477.521 710.27855 710.27855 37000 -22762.394 -22762.394 -22925.851 -22925.851 316.21919 316.21919 60466.232 60466.232 1506.8767 1506.8767 Loop time of 86.0859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.913 hours/ns, 11.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.907 | 85.907 | 85.907 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022238 | 0.022238 | 0.022238 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.14203 | 0.14203 | 0.14203 | 0.0 | 0.16 Other | | 0.01441 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235252934171, Press = 1.0630254477445 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22762.394 -22762.394 -22925.851 -22925.851 316.21919 316.21919 60466.232 60466.232 1506.8767 1506.8767 38000 -22765.717 -22765.717 -22925.906 -22925.906 309.8975 309.8975 60483.378 60483.378 418.42224 418.42224 Loop time of 86.7633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.101 hours/ns, 11.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.584 | 86.584 | 86.584 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022339 | 0.022339 | 0.022339 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.14283 | 0.14283 | 0.14283 | 0.0 | 0.16 Other | | 0.01448 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.247690785165, Press = 1.47393117298055 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22765.717 -22765.717 -22925.906 -22925.906 309.8975 309.8975 60483.378 60483.378 418.42224 418.42224 39000 -22772.426 -22772.426 -22931.633 -22931.633 307.99694 307.99694 60504.747 60504.747 -696.98915 -696.98915 Loop time of 85.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.744 hours/ns, 11.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.301 | 85.301 | 85.301 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022203 | 0.022203 | 0.022203 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.14166 | 0.14166 | 0.14166 | 0.0 | 0.17 Other | | 0.01426 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168036.0 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.180293100967, Press = 0.8762763459584 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22772.426 -22772.426 -22931.633 -22931.633 307.99694 307.99694 60504.747 60504.747 -696.98915 -696.98915 40000 -22764.352 -22764.352 -22929.718 -22929.718 319.91299 319.91299 60525.7 60525.7 -1497.5547 -1497.5547 Loop time of 85.1034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.640 hours/ns, 11.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.925 | 84.925 | 84.925 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022288 | 0.022288 | 0.022288 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.14163 | 0.14163 | 0.14163 | 0.0 | 0.17 Other | | 0.01423 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168821316631, Press = 1.59870542277235 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22764.352 -22764.352 -22929.718 -22929.718 319.91299 319.91299 60525.7 60525.7 -1497.5547 -1497.5547 41000 -22761.604 -22761.604 -22925.46 -22925.46 316.99045 316.99045 60516.871 60516.871 -1108.6525 -1108.6525 Loop time of 86.3046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.974 hours/ns, 11.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.126 | 86.126 | 86.126 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.16 Other | | 0.01431 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040.0 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.162170413243, Press = 2.80438180058223 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22761.604 -22761.604 -22925.46 -22925.46 316.99045 316.99045 60516.871 60516.871 -1108.6525 -1108.6525 42000 -22766.387 -22766.387 -22925.405 -22925.405 307.63106 307.63106 60533.085 60533.085 -1956.0542 -1956.0542 Loop time of 85.6086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.780 hours/ns, 11.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.43 | 85.43 | 85.43 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.1417 | 0.1417 | 0.1417 | 0.0 | 0.17 Other | | 0.01459 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176206565148, Press = 2.22942932426337 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22766.387 -22766.387 -22925.405 -22925.405 307.63106 307.63106 60533.085 60533.085 -1956.0542 -1956.0542 43000 -22759.746 -22759.746 -22924.765 -22924.765 319.23976 319.23976 60483.361 60483.361 569.39689 569.39689 Loop time of 83.0911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.081 hours/ns, 12.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.917 | 82.917 | 82.917 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.1388 | 0.1388 | 0.1388 | 0.0 | 0.17 Other | | 0.01379 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.227311047445, Press = 1.58972493388829 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22759.746 -22759.746 -22924.765 -22924.765 319.23976 319.23976 60483.361 60483.361 569.39689 569.39689 44000 -22763.052 -22763.052 -22926.111 -22926.111 315.44889 315.44889 60483.996 60483.996 745.58304 745.58304 Loop time of 80.8544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.460 hours/ns, 12.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.682 | 80.682 | 80.682 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.03 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.13705 | 0.13705 | 0.13705 | 0.0 | 0.17 Other | | 0.01356 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.231939210261, Press = 1.7430277348127 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22763.052 -22763.052 -22926.111 -22926.111 315.44889 315.44889 60483.996 60483.996 745.58304 745.58304 45000 -22768.875 -22768.875 -22928.2 -22928.2 308.22491 308.22491 60479.312 60479.312 522.4925 522.4925 Loop time of 81.6136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.670 hours/ns, 12.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.442 | 81.442 | 81.442 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021211 | 0.021211 | 0.021211 | 0.0 | 0.03 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.13693 | 0.13693 | 0.13693 | 0.0 | 0.17 Other | | 0.01358 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.237556955995, Press = 1.10266915279716 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22768.875 -22768.875 -22928.2 -22928.2 308.22491 308.22491 60479.312 60479.312 522.4925 522.4925 46000 -22763.066 -22763.066 -22927.141 -22927.141 317.41424 317.41424 60482.97 60482.97 308.25529 308.25529 Loop time of 83.3768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.160 hours/ns, 11.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.203 | 83.203 | 83.203 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.17 Other | | 0.01383 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.285804443861, Press = 0.813496890964546 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22763.066 -22763.066 -22927.141 -22927.141 317.41424 317.41424 60482.97 60482.97 308.25529 308.25529 47000 -22770.742 -22770.742 -22929.836 -22929.836 307.77931 307.77931 60474.134 60474.134 806.32167 806.32167 Loop time of 82.3413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.873 hours/ns, 12.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.168 | 82.168 | 82.168 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.13823 | 0.13823 | 0.13823 | 0.0 | 0.17 Other | | 0.01373 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274323266556, Press = 0.795600692636478 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22770.742 -22770.742 -22929.836 -22929.836 307.77931 307.77931 60474.134 60474.134 806.32167 806.32167 48000 -22766.105 -22766.105 -22927.834 -22927.834 312.87608 312.87608 60493.476 60493.476 56.358467 56.358467 Loop time of 81.1634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.545 hours/ns, 12.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.991 | 80.991 | 80.991 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021296 | 0.021296 | 0.021296 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.17 Other | | 0.01372 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.302684799767, Press = 0.677480461494689 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22766.105 -22766.105 -22927.834 -22927.834 312.87608 312.87608 60493.476 60493.476 56.358467 56.358467 49000 -22761.009 -22761.009 -22925.495 -22925.495 318.20901 318.20901 60474.215 60474.215 1077.0384 1077.0384 Loop time of 82.082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.801 hours/ns, 12.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.909 | 81.909 | 81.909 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021278 | 0.021278 | 0.021278 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13778 | 0.13778 | 0.13778 | 0.0 | 0.17 Other | | 0.01364 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.30803636671, Press = 1.11917484852852 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22761.009 -22761.009 -22925.495 -22925.495 318.20901 318.20901 60474.215 60474.215 1077.0384 1077.0384 50000 -22767.699 -22767.699 -22925.865 -22925.865 305.98245 305.98245 60421.189 60421.189 3648.3807 3648.3807 Loop time of 82.7407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.984 hours/ns, 12.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.566 | 82.566 | 82.566 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.13853 | 0.13853 | 0.13853 | 0.0 | 0.17 Other | | 0.0138 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040.0 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.3311457567, Press = 0.741756041319383 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22767.699 -22767.699 -22925.865 -22925.865 305.98245 305.98245 60421.189 60421.189 3648.3807 3648.3807 51000 -22762.158 -22762.158 -22924.59 -22924.59 314.23583 314.23583 60485.089 60485.089 639.5567 639.5567 Loop time of 81.4588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.627 hours/ns, 12.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.286 | 81.286 | 81.286 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.13734 | 0.13734 | 0.13734 | 0.0 | 0.17 Other | | 0.01362 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374067242951, Press = 0.732941541817007 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22762.158 -22762.158 -22924.59 -22924.59 314.23583 314.23583 60485.089 60485.089 639.5567 639.5567 52000 -22764.517 -22764.517 -22928.624 -22928.624 317.47651 317.47651 60480.494 60480.494 548.55244 548.55244 Loop time of 82.9627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.045 hours/ns, 12.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.788 | 82.788 | 82.788 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.17 Other | | 0.01385 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373507805945, Press = 1.33056330001201 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22764.517 -22764.517 -22928.624 -22928.624 317.47651 317.47651 60480.494 60480.494 548.55244 548.55244 53000 -22768.25 -22768.25 -22930.65 -22930.65 314.17267 314.17267 60468.761 60468.761 1082.8463 1082.8463 Loop time of 81.1793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.550 hours/ns, 12.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.007 | 81.007 | 81.007 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 0.03 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.13716 | 0.13716 | 0.13716 | 0.0 | 0.17 Other | | 0.01361 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393868649883, Press = 0.861474325548895 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22768.25 -22768.25 -22930.65 -22930.65 314.17267 314.17267 60468.761 60468.761 1082.8463 1082.8463 54000 -22762.336 -22762.336 -22922.704 -22922.704 310.24223 310.24223 60484.509 60484.509 1097.2554 1097.2554 Loop time of 81.1492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.541 hours/ns, 12.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.977 | 80.977 | 80.977 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 0.03 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.13737 | 0.13737 | 0.13737 | 0.0 | 0.17 Other | | 0.01364 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384207740721, Press = 0.129415628486449 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22762.336 -22762.336 -22922.704 -22922.704 310.24223 310.24223 60484.509 60484.509 1097.2554 1097.2554 55000 -22766.675 -22766.675 -22930.113 -22930.113 316.18302 316.18302 60490.443 60490.443 146.33904 146.33904 Loop time of 81.7692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.714 hours/ns, 12.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.597 | 81.597 | 81.597 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13739 | 0.13739 | 0.13739 | 0.0 | 0.17 Other | | 0.01366 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168044.0 ave 168044 max 168044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168044 Ave neighs/atom = 42.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420732319859, Press = 0.0585436182207326 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22766.675 -22766.675 -22930.113 -22930.113 316.18302 316.18302 60490.443 60490.443 146.33904 146.33904 56000 -22761.213 -22761.213 -22926.191 -22926.191 319.16133 319.16133 60486.092 60486.092 398.15813 398.15813 Loop time of 82.2218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.839 hours/ns, 12.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.048 | 82.048 | 82.048 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.03 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.13856 | 0.13856 | 0.13856 | 0.0 | 0.17 Other | | 0.01384 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430358684259, Press = 0.510257109394385 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22761.213 -22761.213 -22926.191 -22926.191 319.16133 319.16133 60486.092 60486.092 398.15813 398.15813 57000 -22766.902 -22766.902 -22927.285 -22927.285 310.27244 310.27244 60488.711 60488.711 -57.613839 -57.613839 Loop time of 81.8245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.729 hours/ns, 12.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.651 | 81.651 | 81.651 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.17 Other | | 0.01372 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430174358592, Press = 0.0285267742282084 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22766.902 -22766.902 -22927.285 -22927.285 310.27244 310.27244 60488.711 60488.711 -57.613839 -57.613839 58000 -22766.325 -22766.325 -22927.293 -22927.293 311.40344 311.40344 60513.356 60513.356 -856.06711 -856.06711 Loop time of 81.0045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.501 hours/ns, 12.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.832 | 80.832 | 80.832 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021278 | 0.021278 | 0.021278 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.13732 | 0.13732 | 0.13732 | 0.0 | 0.17 Other | | 0.01357 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416490911416, Press = 0.33353976894753 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22766.325 -22766.325 -22927.293 -22927.293 311.40344 311.40344 60513.356 60513.356 -856.06711 -856.06711 59000 -22763.283 -22763.283 -22926.92 -22926.92 316.56525 316.56525 60505.859 60505.859 -717.7396 -717.7396 Loop time of 80.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.253 hours/ns, 12.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.94 | 79.94 | 79.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021098 | 0.021098 | 0.021098 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.13634 | 0.13634 | 0.13634 | 0.0 | 0.17 Other | | 0.01347 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411028097881, Press = 0.998798818697543 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22763.283 -22763.283 -22926.92 -22926.92 316.56525 316.56525 60505.859 60505.859 -717.7396 -717.7396 60000 -22765.386 -22765.386 -22927.269 -22927.269 313.17375 313.17375 60480.973 60480.973 616.76283 616.76283 Loop time of 79.5885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.108 hours/ns, 12.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.418 | 79.418 | 79.418 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020973 | 0.020973 | 0.020973 | 0.0 | 0.03 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.13584 | 0.13584 | 0.13584 | 0.0 | 0.17 Other | | 0.01343 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42917398598, Press = 0.858684210097621 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22765.386 -22765.386 -22927.269 -22927.269 313.17375 313.17375 60480.973 60480.973 616.76283 616.76283 61000 -22764.694 -22764.694 -22925.95 -22925.95 311.9606 311.9606 60504.82 60504.82 -398.77108 -398.77108 Loop time of 81.7533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.709 hours/ns, 12.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.581 | 81.581 | 81.581 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 0.03 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.13751 | 0.13751 | 0.13751 | 0.0 | 0.17 Other | | 0.01364 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415038368884, Press = 0.553998957759697 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22764.694 -22764.694 -22925.95 -22925.95 311.9606 311.9606 60504.82 60504.82 -398.77108 -398.77108 62000 -22769.198 -22769.198 -22929.507 -22929.507 310.1289 310.1289 60478.452 60478.452 959.20532 959.20532 Loop time of 78.2563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.738 hours/ns, 12.779 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.089 | 78.089 | 78.089 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020402 | 0.020402 | 0.020402 | 0.0 | 0.03 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.17 Other | | 0.01301 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407185360794, Press = 0.260575044773244 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22769.198 -22769.198 -22929.507 -22929.507 310.1289 310.1289 60478.452 60478.452 959.20532 959.20532 63000 -22766.855 -22766.855 -22924.38 -22924.38 304.74181 304.74181 60516.92 60516.92 -952.4181 -952.4181 Loop time of 76.1867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.163 hours/ns, 13.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.022 | 76.022 | 76.022 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.17 Other | | 0.01266 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381983258152, Press = 0.383253453920174 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22766.855 -22766.855 -22924.38 -22924.38 304.74181 304.74181 60516.92 60516.92 -952.4181 -952.4181 64000 -22763.078 -22763.078 -22925.756 -22925.756 314.71103 314.71103 60521.621 60521.621 -1363.1843 -1363.1843 Loop time of 76.5124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.253 hours/ns, 13.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.348 | 76.348 | 76.348 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02003 | 0.02003 | 0.02003 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.17 Other | | 0.01264 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385167635389, Press = 0.717773548039647 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22763.078 -22763.078 -22925.756 -22925.756 314.71103 314.71103 60521.621 60521.621 -1363.1843 -1363.1843 65000 -22766.176 -22766.176 -22924.629 -22924.629 306.53804 306.53804 60522.616 60522.616 -1464.1177 -1464.1177 Loop time of 75.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.56 | 75.56 | 75.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.13112 | 0.13112 | 0.13112 | 0.0 | 0.17 Other | | 0.01252 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381663403572, Press = 0.49327662949806 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22766.176 -22766.176 -22924.629 -22924.629 306.53804 306.53804 60522.616 60522.616 -1464.1177 -1464.1177 66000 -22771.757 -22771.757 -22930.025 -22930.025 306.18133 306.18133 60536.087 60536.087 -2242.6937 -2242.6937 Loop time of 77.2697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.464 hours/ns, 12.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.104 | 77.104 | 77.104 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020167 | 0.020167 | 0.020167 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.13295 | 0.13295 | 0.13295 | 0.0 | 0.17 Other | | 0.01281 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365259729751, Press = 1.06071533710011 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22771.757 -22771.757 -22930.025 -22930.025 306.18133 306.18133 60536.087 60536.087 -2242.6937 -2242.6937 67000 -22761.481 -22761.481 -22924.311 -22924.311 315.00597 315.00597 60510.223 60510.223 -476.54458 -476.54458 Loop time of 75.779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.050 hours/ns, 13.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.615 | 75.615 | 75.615 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13134 | 0.13134 | 0.13134 | 0.0 | 0.17 Other | | 0.01259 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358300459294, Press = 1.47607019597148 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22761.481 -22761.481 -22924.311 -22924.311 315.00597 315.00597 60510.223 60510.223 -476.54458 -476.54458 68000 -22766.255 -22766.255 -22927.938 -22927.938 312.78648 312.78648 60463.946 60463.946 1513.8852 1513.8852 Loop time of 78.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.890 hours/ns, 12.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.636 | 78.636 | 78.636 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.1338 | 0.1338 | 0.1338 | 0.0 | 0.17 Other | | 0.01297 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376181470574, Press = 1.69403799478854 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22766.255 -22766.255 -22927.938 -22927.938 312.78648 312.78648 60463.946 60463.946 1513.8852 1513.8852 69000 -22764.637 -22764.637 -22926.749 -22926.749 313.61682 313.61682 60463.638 60463.638 1761.9523 1761.9523 Loop time of 77.5055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.529 hours/ns, 12.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.34 | 77.34 | 77.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020069 | 0.020069 | 0.020069 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.13248 | 0.13248 | 0.13248 | 0.0 | 0.17 Other | | 0.01274 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168036.0 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413093771331, Press = 1.04150664659275 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22764.637 -22764.637 -22926.749 -22926.749 313.61682 313.61682 60463.638 60463.638 1761.9523 1761.9523 70000 -22761.316 -22761.316 -22927.29 -22927.29 321.08701 321.08701 60464.841 60464.841 1465.0662 1465.0662 Loop time of 76.4938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.248 hours/ns, 13.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.329 | 76.329 | 76.329 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.13198 | 0.13198 | 0.13198 | 0.0 | 0.17 Other | | 0.01266 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410416416426, Press = 0.458217452135798 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22761.316 -22761.316 -22927.29 -22927.29 321.08701 321.08701 60464.841 60464.841 1465.0662 1465.0662 71000 -22766.804 -22766.804 -22930.664 -22930.664 316.99846 316.99846 60500.104 60500.104 -393.6691 -393.6691 Loop time of 77.3353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.482 hours/ns, 12.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.17 | 77.17 | 77.17 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 0.03 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.17 Other | | 0.0127 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425209500428, Press = 0.196802300365483 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22766.804 -22766.804 -22930.664 -22930.664 316.99846 316.99846 60500.104 60500.104 -393.6691 -393.6691 72000 -22765.238 -22765.238 -22928.372 -22928.372 315.59419 315.59419 60500.838 60500.838 -213.98343 -213.98343 Loop time of 76.0498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.125 hours/ns, 13.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.886 | 75.886 | 75.886 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.17 Other | | 0.01257 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425520280129, Press = 0.742117855585876 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22765.238 -22765.238 -22928.372 -22928.372 315.59419 315.59419 60500.838 60500.838 -213.98343 -213.98343 73000 -22768.737 -22768.737 -22931.706 -22931.706 315.27497 315.27497 60504.541 60504.541 -351.5125 -351.5125 Loop time of 76.9139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.365 hours/ns, 13.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.749 | 76.749 | 76.749 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.17 Other | | 0.01267 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392897858677, Press = 0.494610301005493 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22768.737 -22768.737 -22931.706 -22931.706 315.27497 315.27497 60504.541 60504.541 -351.5125 -351.5125 74000 -22764.849 -22764.849 -22926.982 -22926.982 313.65877 313.65877 60483.03 60483.03 452.6344 452.6344 Loop time of 77.8678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.630 hours/ns, 12.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.702 | 77.702 | 77.702 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 0.03 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.17 Other | | 0.01271 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401932128199, Press = 0.460031393633409 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22764.849 -22764.849 -22926.982 -22926.982 313.65877 313.65877 60483.03 60483.03 452.6344 452.6344 75000 -22762.149 -22762.149 -22926.257 -22926.257 317.47788 317.47788 60480.331 60480.331 857.40878 857.40878 Loop time of 78.0419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.678 hours/ns, 12.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.876 | 77.876 | 77.876 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13295 | 0.13295 | 0.13295 | 0.0 | 0.17 Other | | 0.0128 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040.0 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393926525121, Press = 1.18196049503416 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22762.149 -22762.149 -22926.257 -22926.257 317.47788 317.47788 60480.331 60480.331 857.40878 857.40878 76000 -22767.141 -22767.141 -22929.146 -22929.146 313.40975 313.40975 60409.86 60409.86 3874.2347 3874.2347 Loop time of 79.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.025 hours/ns, 12.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.122 | 79.122 | 79.122 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.17 Other | | 0.01297 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407170866054, Press = 0.86359073758523 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22767.141 -22767.141 -22929.146 -22929.146 313.40975 313.40975 60409.86 60409.86 3874.2347 3874.2347 77000 -22766.01 -22766.01 -22925.725 -22925.725 308.97885 308.97885 60466.445 60466.445 1497.8537 1497.8537 Loop time of 79.99 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.219 hours/ns, 12.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.822 | 79.822 | 79.822 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020594 | 0.020594 | 0.020594 | 0.0 | 0.03 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.13472 | 0.13472 | 0.13472 | 0.0 | 0.17 Other | | 0.01304 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407090711768, Press = 0.714733347215914 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22766.01 -22766.01 -22925.725 -22925.725 308.97885 308.97885 60466.445 60466.445 1497.8537 1497.8537 78000 -22761.258 -22761.258 -22925.121 -22925.121 317.00395 317.00395 60481.139 60481.139 814.28585 814.28585 Loop time of 78.1597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.711 hours/ns, 12.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.993 | 77.993 | 77.993 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.17 Other | | 0.01283 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040.0 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421216074761, Press = 0.724580863994751 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22761.258 -22761.258 -22925.121 -22925.121 317.00395 317.00395 60481.139 60481.139 814.28585 814.28585 79000 -22768.444 -22768.444 -22930.679 -22930.679 313.85331 313.85331 60422.572 60422.572 3467.1196 3467.1196 Loop time of 76.786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.329 hours/ns, 13.023 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.622 | 76.622 | 76.622 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.13175 | 0.13175 | 0.13175 | 0.0 | 0.17 Other | | 0.01262 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420444011804, Press = 0.796482064180963 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22768.444 -22768.444 -22930.679 -22930.679 313.85331 313.85331 60422.572 60422.572 3467.1196 3467.1196 80000 -22765.557 -22765.557 -22926.982 -22926.982 312.28734 312.28734 60441.162 60441.162 2605.1473 2605.1473 Loop time of 76.6249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.285 hours/ns, 13.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.46 | 76.46 | 76.46 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.13198 | 0.13198 | 0.13198 | 0.0 | 0.17 Other | | 0.01268 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40837955784, Press = 0.500225100168208 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22765.557 -22765.557 -22926.982 -22926.982 312.28734 312.28734 60441.162 60441.162 2605.1473 2605.1473 81000 -22765.006 -22765.006 -22924.837 -22924.837 309.20354 309.20354 60462.463 60462.463 1610.9795 1610.9795 Loop time of 75.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.925 hours/ns, 13.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.167 | 75.167 | 75.167 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.17 Other | | 0.01251 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408428516938, Press = 0.582590524372302 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22765.006 -22765.006 -22924.837 -22924.837 309.20354 309.20354 60462.463 60462.463 1610.9795 1610.9795 82000 -22768.373 -22768.373 -22929.085 -22929.085 310.9095 310.9095 60471.502 60471.502 1061.7699 1061.7699 Loop time of 76.9321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.370 hours/ns, 12.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.767 | 76.767 | 76.767 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020089 | 0.020089 | 0.020089 | 0.0 | 0.03 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.17 Other | | 0.01276 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410696387729, Press = 0.27825013303876 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22768.373 -22768.373 -22929.085 -22929.085 310.9095 310.9095 60471.502 60471.502 1061.7699 1061.7699 83000 -22764.025 -22764.025 -22925.2 -22925.2 311.80292 311.80292 60485.923 60485.923 708.71289 708.71289 Loop time of 77.9396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.650 hours/ns, 12.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.773 | 77.773 | 77.773 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020264 | 0.020264 | 0.020264 | 0.0 | 0.03 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.13351 | 0.13351 | 0.13351 | 0.0 | 0.17 Other | | 0.01286 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399128175758, Press = 0.371855691071746 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22764.025 -22764.025 -22925.2 -22925.2 311.80292 311.80292 60485.923 60485.923 708.71289 708.71289 84000 -22762.558 -22762.558 -22928.316 -22928.316 320.67046 320.67046 60513.703 60513.703 -934.2555 -934.2555 Loop time of 78.7865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.885 hours/ns, 12.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.619 | 78.619 | 78.619 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02035 | 0.02035 | 0.02035 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13414 | 0.13414 | 0.13414 | 0.0 | 0.17 Other | | 0.01302 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168052.0 ave 168052 max 168052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168052 Ave neighs/atom = 42.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392760808097, Press = 0.229133401888537 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22762.558 -22762.558 -22928.316 -22928.316 320.67046 320.67046 60513.703 60513.703 -934.2555 -934.2555 85000 -22765.946 -22765.946 -22926.519 -22926.519 310.64016 310.64016 60515.54 60515.54 -1249.7114 -1249.7114 Loop time of 77.437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.510 hours/ns, 12.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.271 | 77.271 | 77.271 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.17 Other | | 0.01282 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392579467277, Press = 0.617298264268993 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22765.946 -22765.946 -22926.519 -22926.519 310.64016 310.64016 60515.54 60515.54 -1249.7114 -1249.7114 86000 -22770.285 -22770.285 -22929.292 -22929.292 307.61114 307.61114 60525.477 60525.477 -1682.9018 -1682.9018 Loop time of 76.0504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.125 hours/ns, 13.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.886 | 75.886 | 75.886 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019989 | 0.019989 | 0.019989 | 0.0 | 0.03 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.17 Other | | 0.01257 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377158751999, Press = 0.82210401865073 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22770.285 -22770.285 -22929.292 -22929.292 307.61114 307.61114 60525.477 60525.477 -1682.9018 -1682.9018 87000 -22763.506 -22763.506 -22927.211 -22927.211 316.69702 316.69702 60520.651 60520.651 -1055.5277 -1055.5277 Loop time of 75.7232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.56 | 75.56 | 75.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 0.03 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.13118 | 0.13118 | 0.13118 | 0.0 | 0.17 Other | | 0.01252 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.367606223745, Press = 1.2146641756611 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22763.506 -22763.506 -22927.211 -22927.211 316.69702 316.69702 60520.651 60520.651 -1055.5277 -1055.5277 88000 -22761.471 -22761.471 -22922.47 -22922.47 311.46469 311.46469 60478.31 60478.31 708.72227 708.72227 Loop time of 73.6147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.449 hours/ns, 13.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.454 | 73.454 | 73.454 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 0.03 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.18 Other | | 0.0121 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353283747774, Press = 1.18618020220956 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22761.471 -22761.471 -22922.47 -22922.47 311.46469 311.46469 60478.31 60478.31 708.72227 708.72227 89000 -22765.223 -22765.223 -22926.794 -22926.794 312.56886 312.56886 60486.644 60486.644 652.389 652.389 Loop time of 72.9999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.278 hours/ns, 13.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.839 | 72.839 | 72.839 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.18 Other | | 0.01199 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168044.0 ave 168044 max 168044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168044 Ave neighs/atom = 42.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.356366206899, Press = 0.718114825021865 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22765.223 -22765.223 -22926.794 -22926.794 312.56886 312.56886 60486.644 60486.644 652.389 652.389 90000 -22770.678 -22770.678 -22929.82 -22929.82 307.87227 307.87227 60471.631 60471.631 938.52776 938.52776 Loop time of 74.3565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.655 hours/ns, 13.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.195 | 74.195 | 74.195 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13002 | 0.13002 | 0.13002 | 0.0 | 0.17 Other | | 0.01219 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.355174065687, Press = 0.747279549701656 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22770.678 -22770.678 -22929.82 -22929.82 307.87227 307.87227 60471.631 60471.631 938.52776 938.52776 91000 -22763.693 -22763.693 -22926.23 -22926.23 314.43799 314.43799 60504.596 60504.596 -588.06034 -588.06034 Loop time of 71.3296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.814 hours/ns, 14.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.172 | 71.172 | 71.172 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019163 | 0.019163 | 0.019163 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.18 Other | | 0.01174 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168046.0 ave 168046 max 168046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168046 Ave neighs/atom = 42.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350783473985, Press = 0.340758984608015 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -22763.693 -22763.693 -22926.23 -22926.23 314.43799 314.43799 60504.596 60504.596 -588.06034 -588.06034 92000 -22767.69 -22767.69 -22926.703 -22926.703 307.62225 307.62225 60499.966 60499.966 -440.82419 -440.82419 Loop time of 71.1641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.768 hours/ns, 14.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.006 | 71.006 | 71.006 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.18 Other | | 0.01171 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.363842498232, Press = 0.149211102341335 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -22767.69 -22767.69 -22926.703 -22926.703 307.62225 307.62225 60499.966 60499.966 -440.82419 -440.82419 93000 -22759.44 -22759.44 -22923.466 -22923.466 317.31991 317.31991 60552.884 60552.884 -2479.046 -2479.046 Loop time of 70.9373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.705 hours/ns, 14.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.78 | 70.78 | 70.78 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.18 Other | | 0.01169 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37478917975, Press = 0.191172186147228 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -22759.44 -22759.44 -22923.466 -22923.466 317.31991 317.31991 60552.884 60552.884 -2479.046 -2479.046 94000 -22767.646 -22767.646 -22930.517 -22930.517 315.08633 315.08633 60539.108 60539.108 -2096.2218 -2096.2218 Loop time of 71.6341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.206 ns/day, 19.898 hours/ns, 13.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.476 | 71.476 | 71.476 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.12732 | 0.12732 | 0.12732 | 0.0 | 0.18 Other | | 0.01173 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390803388831, Press = 0.577316114629417 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -22767.646 -22767.646 -22930.517 -22930.517 315.08633 315.08633 60539.108 60539.108 -2096.2218 -2096.2218 95000 -22765.327 -22765.327 -22924.971 -22924.971 308.84237 308.84237 60496.615 60496.615 -111.26391 -111.26391 Loop time of 73.8994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.528 hours/ns, 13.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.738 | 73.738 | 73.738 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019723 | 0.019723 | 0.019723 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.18 Other | | 0.01218 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385429936832, Press = 0.757129111931961 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -22765.327 -22765.327 -22924.971 -22924.971 308.84237 308.84237 60496.615 60496.615 -111.26391 -111.26391 96000 -22764.447 -22764.447 -22925.789 -22925.789 312.12726 312.12726 60493.758 60493.758 231.99702 231.99702 Loop time of 127.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.441 hours/ns, 7.838 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.37 | 127.37 | 127.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 0.02 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.14 Other | | 0.01667 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387607117666, Press = 0.615495720840563 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -22764.447 -22764.447 -22925.789 -22925.789 312.12726 312.12726 60493.758 60493.758 231.99702 231.99702 97000 -22764.756 -22764.756 -22926.516 -22926.516 312.9358 312.9358 60483.961 60483.961 578.71763 578.71763 Loop time of 124.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.692 hours/ns, 8.007 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.69 | 124.69 | 124.69 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 0.02 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.13 Other | | 0.01673 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405305092194, Press = 0.799064812000618 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -22764.756 -22764.756 -22926.516 -22926.516 312.9358 312.9358 60483.961 60483.961 578.71763 578.71763 98000 -22761.97 -22761.97 -22925.302 -22925.302 315.97714 315.97714 60474.841 60474.841 989.31805 989.31805 Loop time of 124.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.678 hours/ns, 8.010 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.56 | 124.56 | 124.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 0.02 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.23646 | 0.23646 | 0.23646 | 0.0 | 0.19 Other | | 0.01662 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405592075289, Press = 0.664406761678482 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -22761.97 -22761.97 -22925.302 -22925.302 315.97714 315.97714 60474.841 60474.841 989.31805 989.31805 99000 -22764.813 -22764.813 -22925.986 -22925.986 311.79915 311.79915 60464.752 60464.752 1475.2561 1475.2561 Loop time of 114.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.705 hours/ns, 8.761 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.88 | 113.88 | 113.88 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045297 | 0.045297 | 0.045297 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.19733 | 0.19733 | 0.19733 | 0.0 | 0.17 Other | | 0.01663 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385095113114, Press = 0.646765333234234 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -22764.813 -22764.813 -22925.986 -22925.986 311.79915 311.79915 60464.752 60464.752 1475.2561 1475.2561 100000 -22770.16 -22770.16 -22927.299 -22927.299 303.99647 303.99647 60437.071 60437.071 2767.5165 2767.5165 Loop time of 104.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.077 hours/ns, 9.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.48 | 104.48 | 104.48 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 0.02 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.15 Other | | 0.01668 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383962086743, Press = 0.541191698003633 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -22770.16 -22770.16 -22927.299 -22927.299 303.99647 303.99647 60437.071 60437.071 2767.5165 2767.5165 101000 -22764.941 -22764.941 -22925.136 -22925.136 309.90851 309.90851 60466.004 60466.004 1464.5005 1464.5005 Loop time of 101.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.333 hours/ns, 9.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.8 | 101.8 | 101.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02497 | 0.02497 | 0.02497 | 0.0 | 0.02 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.15 Other | | 0.0165 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357511993181, Press = 0.493611252001234 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -22764.941 -22764.941 -22925.136 -22925.136 309.90851 309.90851 60466.004 60466.004 1464.5005 1464.5005 102000 -22767.648 -22767.648 -22927.448 -22927.448 309.1443 309.1443 60444.272 60444.272 2252.0021 2252.0021 Loop time of 90.8164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.227 hours/ns, 11.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.629 | 90.629 | 90.629 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023801 | 0.023801 | 0.023801 | 0.0 | 0.03 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.16 Other | | 0.01537 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.356719410561, Press = 0.0856144334048172 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -22767.648 -22767.648 -22927.448 -22927.448 309.1443 309.1443 60444.272 60444.272 2252.0021 2252.0021 103000 -22762.596 -22762.596 -22926.338 -22926.338 316.77032 316.77032 60511.306 60511.306 -817.56534 -817.56534 Loop time of 87.8626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.406 hours/ns, 11.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.679 | 87.679 | 87.679 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023454 | 0.023454 | 0.023454 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.14516 | 0.14516 | 0.14516 | 0.0 | 0.17 Other | | 0.01496 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37794865825, Press = 0.130040908259515 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -22762.596 -22762.596 -22926.338 -22926.338 316.77032 316.77032 60511.306 60511.306 -817.56534 -817.56534 104000 -22764.401 -22764.401 -22928.366 -22928.366 317.20139 317.20139 60501.272 60501.272 -481.02183 -481.02183 Loop time of 88.9419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.706 hours/ns, 11.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.756 | 88.756 | 88.756 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 0.03 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.17 Other | | 0.0153 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383210353389, Press = 0.535469435381226 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -22764.401 -22764.401 -22928.366 -22928.366 317.20139 317.20139 60501.272 60501.272 -481.02183 -481.02183 105000 -22767.477 -22767.477 -22927.783 -22927.783 310.12195 310.12195 60489.516 60489.516 37.123412 37.123412 Loop time of 88.2766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.521 hours/ns, 11.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.092 | 88.092 | 88.092 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 0.03 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.17 Other | | 0.01509 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168042.0 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402296730934, Press = 0.476474858392954 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -22767.477 -22767.477 -22927.783 -22927.783 310.12195 310.12195 60489.516 60489.516 37.123412 37.123412 106000 -22768.854 -22768.854 -22930.354 -22930.354 312.43229 312.43229 60512.83 60512.83 -1023.1587 -1023.1587 Loop time of 85.1551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.654 hours/ns, 11.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.973 | 84.973 | 84.973 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023084 | 0.023084 | 0.023084 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.14381 | 0.14381 | 0.14381 | 0.0 | 0.17 Other | | 0.01472 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404983413876, Press = 0.454105753416033 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -22768.854 -22768.854 -22930.354 -22930.354 312.43229 312.43229 60512.83 60512.83 -1023.1587 -1023.1587 107000 -22761.968 -22761.968 -22925.413 -22925.413 316.19646 316.19646 60531.031 60531.031 -1355.6398 -1355.6398 Loop time of 82.4618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.906 hours/ns, 12.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.283 | 82.283 | 82.283 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.14137 | 0.14137 | 0.14137 | 0.0 | 0.17 Other | | 0.01449 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392574714179, Press = 0.65765159574754 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -22761.968 -22761.968 -22925.413 -22925.413 316.19646 316.19646 60531.031 60531.031 -1355.6398 -1355.6398 108000 -22767.079 -22767.079 -22928.726 -22928.726 312.71751 312.71751 60494.782 60494.782 -103.72038 -103.72038 Loop time of 83.1214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.089 hours/ns, 12.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.942 | 82.942 | 82.942 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.14235 | 0.14235 | 0.14235 | 0.0 | 0.17 Other | | 0.01455 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168042.0 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389636880863, Press = 0.779197774118311 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -22767.079 -22767.079 -22928.726 -22928.726 312.71751 312.71751 60494.782 60494.782 -103.72038 -103.72038 109000 -22764.461 -22764.461 -22926.109 -22926.109 312.72024 312.72024 60499.081 60499.081 -272.13084 -272.13084 Loop time of 84.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.469 hours/ns, 11.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.309 | 84.309 | 84.309 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0229 | 0.0229 | 0.0229 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.17 Other | | 0.01467 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379107208565, Press = 0.412015664649979 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -22764.461 -22764.461 -22926.109 -22926.109 312.72024 312.72024 60499.081 60499.081 -272.13084 -272.13084 110000 -22766.899 -22766.899 -22926.873 -22926.873 309.47913 309.47913 60557.218 60557.218 -2890.6987 -2890.6987 Loop time of 82.6891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.969 hours/ns, 12.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.51 | 82.51 | 82.51 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.14149 | 0.14149 | 0.14149 | 0.0 | 0.17 Other | | 0.01454 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382573940668, Press = 0.307595029910615 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -22766.899 -22766.899 -22926.873 -22926.873 309.47913 309.47913 60557.218 60557.218 -2890.6987 -2890.6987 111000 -22762.585 -22762.585 -22926.345 -22926.345 316.8042 316.8042 60547.535 60547.535 -2604.3955 -2604.3955 Loop time of 84.6321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.509 hours/ns, 11.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.452 | 84.452 | 84.452 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02277 | 0.02277 | 0.02277 | 0.0 | 0.03 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.14252 | 0.14252 | 0.14252 | 0.0 | 0.17 Other | | 0.01467 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401142486924, Press = 0.556378316047655 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -22762.585 -22762.585 -22926.345 -22926.345 316.8042 316.8042 60547.535 60547.535 -2604.3955 -2604.3955 112000 -22766.31 -22766.31 -22928.114 -22928.114 313.02115 313.02115 60515.479 60515.479 -1053.738 -1053.738 Loop time of 86.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.022 hours/ns, 11.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.293 | 86.293 | 86.293 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023174 | 0.023174 | 0.023174 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.17 Other | | 0.01504 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406417956191, Press = 0.580395472598757 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -22766.31 -22766.31 -22928.114 -22928.114 313.02115 313.02115 60515.479 60515.479 -1053.738 -1053.738 113000 -22766.218 -22766.218 -22927.077 -22927.077 311.19323 311.19323 60491.458 60491.458 64.708353 64.708353 Loop time of 83.994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.332 hours/ns, 11.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.814 | 83.814 | 83.814 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.14224 | 0.14224 | 0.14224 | 0.0 | 0.17 Other | | 0.01456 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426103538746, Press = 0.617690809022089 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -22766.218 -22766.218 -22927.077 -22927.077 311.19323 311.19323 60491.458 60491.458 64.708353 64.708353 114000 -22760.306 -22760.306 -22925.82 -22925.82 320.19733 320.19733 60480.719 60480.719 832.282 832.282 Loop time of 80.2141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.282 hours/ns, 12.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.039 | 80.039 | 80.039 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.13922 | 0.13922 | 0.13922 | 0.0 | 0.17 Other | | 0.0141 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040.0 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427456592435, Press = 0.570371920460286 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -22760.306 -22760.306 -22925.82 -22925.82 320.19733 320.19733 60480.719 60480.719 832.282 832.282 115000 -22766.552 -22766.552 -22928.815 -22928.815 313.91043 313.91043 60471.511 60471.511 1178.1561 1178.1561 Loop time of 78.5096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.808 hours/ns, 12.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.336 | 78.336 | 78.336 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.13757 | 0.13757 | 0.13757 | 0.0 | 0.18 Other | | 0.01395 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43562847518, Press = 0.722411667760191 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -22766.552 -22766.552 -22928.815 -22928.815 313.91043 313.91043 60471.511 60471.511 1178.1561 1178.1561 116000 -22764.702 -22764.702 -22925.908 -22925.908 311.86355 311.86355 60451.029 60451.029 2406.6328 2406.6328 Loop time of 77.5783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.550 hours/ns, 12.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.407 | 77.407 | 77.407 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.18 Other | | 0.01369 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430550915133, Press = 0.898898313045377 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -22764.702 -22764.702 -22925.908 -22925.908 311.86355 311.86355 60451.029 60451.029 2406.6328 2406.6328 117000 -22771.169 -22771.169 -22931.511 -22931.511 310.19216 310.19216 60458.665 60458.665 1596.1933 1596.1933 Loop time of 77.5126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.531 hours/ns, 12.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.341 | 77.341 | 77.341 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.18 Other | | 0.01364 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415506792669, Press = 0.416418798258169 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -22771.169 -22771.169 -22931.511 -22931.511 310.19216 310.19216 60458.665 60458.665 1596.1933 1596.1933 118000 -22764.196 -22764.196 -22927.706 -22927.706 316.32255 316.32255 60481.398 60481.398 838.54841 838.54841 Loop time of 73.2453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.346 hours/ns, 13.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.079 | 73.079 | 73.079 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020605 | 0.020605 | 0.020605 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.18 Other | | 0.01302 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405515371758, Press = 0.368870593970349 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -22764.196 -22764.196 -22927.706 -22927.706 316.32255 316.32255 60481.398 60481.398 838.54841 838.54841 119000 -22761.348 -22761.348 -22926.603 -22926.603 319.69605 319.69605 60479.138 60479.138 880.24977 880.24977 Loop time of 72.6522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.181 hours/ns, 13.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.487 | 72.487 | 72.487 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0205 | 0.0205 | 0.0205 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.13195 | 0.13195 | 0.13195 | 0.0 | 0.18 Other | | 0.01298 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402205046889, Press = 0.587109239645915 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -22761.348 -22761.348 -22926.603 -22926.603 319.69605 319.69605 60479.138 60479.138 880.24977 880.24977 120000 -22765.807 -22765.807 -22924.73 -22924.73 307.44795 307.44795 60465.23 60465.23 1142.4191 1142.4191 Loop time of 72.6368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.177 hours/ns, 13.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.471 | 72.471 | 72.471 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.18 Other | | 0.01294 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403332549433, Press = 0.578782399794046 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -22765.807 -22765.807 -22924.73 -22924.73 307.44795 307.44795 60465.23 60465.23 1142.4191 1142.4191 121000 -22767.726 -22767.726 -22927.098 -22927.098 308.31769 308.31769 60434.92 60434.92 2802.8094 2802.8094 Loop time of 73.3539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.376 hours/ns, 13.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.188 | 73.188 | 73.188 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13247 | 0.13247 | 0.13247 | 0.0 | 0.18 Other | | 0.013 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411350130293, Press = 0.589562005877372 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -22767.726 -22767.726 -22927.098 -22927.098 308.31769 308.31769 60434.92 60434.92 2802.8094 2802.8094 122000 -22762.558 -22762.558 -22927.165 -22927.165 318.44446 318.44446 60447.016 60447.016 2492.3696 2492.3696 Loop time of 73.1761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.327 hours/ns, 13.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.01 | 73.01 | 73.01 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.03 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.18 Other | | 0.01297 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398092542587, Press = 0.619303394571961 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -22762.558 -22762.558 -22927.165 -22927.165 318.44446 318.44446 60447.016 60447.016 2492.3696 2492.3696 123000 -22769.083 -22769.083 -22928.278 -22928.278 307.97274 307.97274 60417.243 60417.243 3507.7759 3507.7759 Loop time of 71.7583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.933 hours/ns, 13.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.594 | 71.594 | 71.594 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13111 | 0.13111 | 0.13111 | 0.0 | 0.18 Other | | 0.01282 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382638304554, Press = 0.438118721789386 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -22769.083 -22769.083 -22928.278 -22928.278 307.97274 307.97274 60417.243 60417.243 3507.7759 3507.7759 124000 -22765.102 -22765.102 -22928.505 -22928.505 316.11334 316.11334 60452.806 60452.806 2013.68 2013.68 Loop time of 71.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.973 hours/ns, 13.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.738 | 71.738 | 71.738 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.13121 | 0.13121 | 0.13121 | 0.0 | 0.18 Other | | 0.01285 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366930868523, Press = 0.19294304731925 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -22765.102 -22765.102 -22928.505 -22928.505 316.11334 316.11334 60452.806 60452.806 2013.68 2013.68 125000 -22771.916 -22771.916 -22929.178 -22929.178 304.233 304.233 60465.471 60465.471 1256.6228 1256.6228 Loop time of 69.3318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.259 hours/ns, 14.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.172 | 69.172 | 69.172 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.19 Other | | 0.01219 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360282392924, Press = 0.209578658639318 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -22771.916 -22771.916 -22929.178 -22929.178 304.233 304.233 60465.471 60465.471 1256.6228 1256.6228 126000 -22764.85 -22764.85 -22924.334 -22924.334 308.53311 308.53311 60494.243 60494.243 84.258363 84.258363 Loop time of 69.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.247 hours/ns, 14.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.129 | 69.129 | 69.129 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019656 | 0.019656 | 0.019656 | 0.0 | 0.03 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.19 Other | | 0.01213 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 60494.6372731094 LAMMPS calculation completed