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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.024436 33.024436 33.024436) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 36016.8901176252 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14859.085 -14859.085 -14940 -14940 313.15 313.15 36016.89 36016.89 2399.6435 2399.6435 1000 -14776.173 -14776.173 -14862.503 -14862.503 334.10581 334.10581 36183.223 36183.223 914.80464 914.80464 Loop time of 26.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.370 hours/ns, 37.691 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.398 | 26.398 | 26.398 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 0.07 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.10459 | 0.10459 | 0.10459 | 0.0 | 0.39 Other | | 0.01019 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14776.173 -14776.173 -14862.503 -14862.503 334.10581 334.10581 36183.223 36183.223 914.80464 914.80464 2000 -14774.628 -14774.628 -14851.91 -14851.91 299.09291 299.09291 36225.328 36225.328 -582.60565 -582.60565 Loop time of 31.7549 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.491 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.621 | 31.621 | 31.621 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.10134 | 0.10134 | 0.10134 | 0.0 | 0.32 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375.00 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121034.0 ave 121034 max 121034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121034 Ave neighs/atom = 60.517000 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14774.628 -14774.628 -14851.91 -14851.91 299.09291 299.09291 36225.328 36225.328 -582.60565 -582.60565 3000 -14778.295 -14778.295 -14858.233 -14858.233 309.36848 309.36848 36218.181 36218.181 -852.28142 -852.28142 Loop time of 33.4882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.580 ns/day, 9.302 hours/ns, 29.861 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.353 | 33.353 | 33.353 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.06 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.10313 | 0.10313 | 0.10313 | 0.0 | 0.31 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341.00 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120914.0 ave 120914 max 120914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120914 Ave neighs/atom = 60.457000 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14778.295 -14778.295 -14858.233 -14858.233 309.36848 309.36848 36218.181 36218.181 -852.28142 -852.28142 4000 -14773.893 -14773.893 -14855.658 -14855.658 316.43701 316.43701 36228.463 36228.463 -963.53976 -963.53976 Loop time of 30.4865 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.468 hours/ns, 32.801 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.371 | 30.371 | 30.371 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021262 | 0.021262 | 0.021262 | 0.0 | 0.07 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.083436 | 0.083436 | 0.083436 | 0.0 | 0.27 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120970.0 ave 120970 max 120970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120970 Ave neighs/atom = 60.485000 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14773.893 -14773.893 -14855.658 -14855.658 316.43701 316.43701 36228.463 36228.463 -963.53976 -963.53976 5000 -14777.956 -14777.956 -14857.781 -14857.781 308.93108 308.93108 36215.993 36215.993 -620.00985 -620.00985 Loop time of 32.857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.127 hours/ns, 30.435 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 | 32.723 | 32.723 | 32.723 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.07 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10237 | 0.10237 | 0.10237 | 0.0 | 0.31 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120892.0 ave 120892 max 120892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120892 Ave neighs/atom = 60.446000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.2473617362, Press = 462.973144787093 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14777.956 -14777.956 -14857.781 -14857.781 308.93108 308.93108 36215.993 36215.993 -620.00985 -620.00985 6000 -14772.959 -14772.959 -14854.255 -14854.255 314.6226 314.6226 36178.05 36178.05 1687.8666 1687.8666 Loop time of 30.4719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.835 ns/day, 8.464 hours/ns, 32.817 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.352 | 30.352 | 30.352 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021331 | 0.021331 | 0.021331 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.088337 | 0.088337 | 0.088337 | 0.0 | 0.29 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120974.0 ave 120974 max 120974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120974 Ave neighs/atom = 60.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97473866974, Press = 51.9777364585666 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14772.959 -14772.959 -14854.255 -14854.255 314.6226 314.6226 36178.05 36178.05 1687.8666 1687.8666 7000 -14777.056 -14777.056 -14858.757 -14858.757 316.19381 316.19381 36155.977 36155.977 2657.1614 2657.1614 Loop time of 30.8614 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.573 hours/ns, 32.403 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.722 | 30.722 | 30.722 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 0.13 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.08787 | 0.08787 | 0.08787 | 0.0 | 0.28 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396.00 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121138.0 ave 121138 max 121138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121138 Ave neighs/atom = 60.569000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.168697665308, Press = -3.79602982424154 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14777.056 -14777.056 -14858.757 -14858.757 316.19381 316.19381 36155.977 36155.977 2657.1614 2657.1614 8000 -14772.803 -14772.803 -14857.804 -14857.804 328.96082 328.96082 36210.679 36210.679 -181.75267 -181.75267 Loop time of 31.4689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.777 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.329 | 31.329 | 31.329 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.07 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.34 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406.00 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121136.0 ave 121136 max 121136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121136 Ave neighs/atom = 60.568000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.430280053863, Press = -7.47234974172202 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14772.803 -14772.803 -14857.804 -14857.804 328.96082 328.96082 36210.679 36210.679 -181.75267 -181.75267 9000 -14777.314 -14777.314 -14857.694 -14857.694 311.07897 311.07897 36216.749 36216.749 -749.86389 -749.86389 Loop time of 29.6733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.243 hours/ns, 33.700 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.554 | 29.554 | 29.554 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 0.07 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.087198 | 0.087198 | 0.087198 | 0.0 | 0.29 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396.00 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121102.0 ave 121102 max 121102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121102 Ave neighs/atom = 60.551000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.304221865454, Press = -0.724224103878241 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14777.314 -14777.314 -14857.694 -14857.694 311.07897 311.07897 36216.749 36216.749 -749.86389 -749.86389 10000 -14781.168 -14781.168 -14859.122 -14859.122 301.68988 301.68988 36202.257 36202.257 -83.758662 -83.758662 Loop time of 31.4655 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.740 hours/ns, 31.781 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.346 | 31.346 | 31.346 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087408 | 0.087408 | 0.087408 | 0.0 | 0.28 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120916.0 ave 120916 max 120916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120916 Ave neighs/atom = 60.458000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.994628544235, Press = 3.61853864335171 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14781.168 -14781.168 -14859.122 -14859.122 301.68988 301.68988 36202.257 36202.257 -83.758662 -83.758662 11000 -14774.482 -14774.482 -14857.557 -14857.557 321.51133 321.51133 36212.645 36212.645 -286.4139 -286.4139 Loop time of 31.8175 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.838 hours/ns, 31.429 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.668 | 31.668 | 31.668 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04182 | 0.04182 | 0.04182 | 0.0 | 0.13 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.097315 | 0.097315 | 0.097315 | 0.0 | 0.31 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341.00 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120902.0 ave 120902 max 120902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120902 Ave neighs/atom = 60.451000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529702246993, Press = 2.80068271344501 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14774.482 -14774.482 -14857.557 -14857.557 321.51133 321.51133 36212.645 36212.645 -286.4139 -286.4139 12000 -14778.936 -14778.936 -14856.228 -14856.228 299.12669 299.12669 36202.453 36202.453 115.18994 115.18994 Loop time of 30.3454 on 1 procs for 1000 steps with 2000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.954 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.206 | 30.206 | 30.206 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021989 | 0.021989 | 0.021989 | 0.0 | 0.07 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.35 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120980.0 ave 120980 max 120980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120980 Ave neighs/atom = 60.490000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189175110929, Press = 1.50756964073277 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14778.936 -14778.936 -14856.228 -14856.228 299.12669 299.12669 36202.453 36202.453 115.18994 115.18994 13000 -14774.323 -14774.323 -14855.414 -14855.414 313.83042 313.83042 36219.959 36219.959 -475.88156 -475.88156 Loop time of 31.8972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.709 ns/day, 8.860 hours/ns, 31.351 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.719 | 31.719 | 31.719 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.46 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402.00 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121014.0 ave 121014 max 121014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121014 Ave neighs/atom = 60.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.112222279435, Press = 0.278955978018761 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14774.323 -14774.323 -14855.414 -14855.414 313.83042 313.83042 36219.959 36219.959 -475.88156 -475.88156 14000 -14778.821 -14778.821 -14859.594 -14859.594 312.59956 312.59956 36225.425 36225.425 -1162.8302 -1162.8302 Loop time of 30.3273 on 1 procs for 1000 steps with 2000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.974 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.168 | 30.168 | 30.168 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 0.42 Other | | 0.01034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378.00 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120984.0 ave 120984 max 120984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120984 Ave neighs/atom = 60.492000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953688086168, Press = 0.95859358930647 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14778.821 -14778.821 -14859.594 -14859.594 312.59956 312.59956 36225.425 36225.425 -1162.8302 -1162.8302 15000 -14776.883 -14776.883 -14857.772 -14857.772 313.04931 313.04931 36229.767 36229.767 -1358.2479 -1358.2479 Loop time of 30.2342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.858 ns/day, 8.398 hours/ns, 33.075 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.115 | 30.115 | 30.115 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021248 | 0.021248 | 0.021248 | 0.0 | 0.07 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087026 | 0.087026 | 0.087026 | 0.0 | 0.29 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361.00 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120956.0 ave 120956 max 120956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120956 Ave neighs/atom = 60.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.16308551827, Press = 4.19864650284646 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14776.883 -14776.883 -14857.772 -14857.772 313.04931 313.04931 36229.767 36229.767 -1358.2479 -1358.2479 16000 -14773.104 -14773.104 -14855.546 -14855.546 319.06029 319.06029 36196.399 36196.399 728.68857 728.68857 Loop time of 30.514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.476 hours/ns, 32.772 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.395 | 30.395 | 30.395 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087046 | 0.087046 | 0.087046 | 0.0 | 0.29 Other | | 0.01084 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329.00 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120850.0 ave 120850 max 120850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120850 Ave neighs/atom = 60.425000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288153248436, Press = 4.80291642275114 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14773.104 -14773.104 -14855.546 -14855.546 319.06029 319.06029 36196.399 36196.399 728.68857 728.68857 17000 -14777.384 -14777.384 -14856.98 -14856.98 308.04308 308.04308 36145.194 36145.194 3282.6447 3282.6447 Loop time of 30.0458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.876 ns/day, 8.346 hours/ns, 33.282 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.916 | 29.916 | 29.916 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021131 | 0.021131 | 0.021131 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.097942 | 0.097942 | 0.097942 | 0.0 | 0.33 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326.00 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121046.0 ave 121046 max 121046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121046 Ave neighs/atom = 60.523000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453820275349, Press = 1.88354125483152 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14777.384 -14777.384 -14856.98 -14856.98 308.04308 308.04308 36145.194 36145.194 3282.6447 3282.6447 18000 -14775.828 -14775.828 -14859.883 -14859.883 325.30224 325.30224 36187.427 36187.427 823.14963 823.14963 Loop time of 30.74 on 1 procs for 1000 steps with 2000 atoms Performance: 2.811 ns/day, 8.539 hours/ns, 32.531 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.54 | 30.54 | 30.54 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041442 | 0.041442 | 0.041442 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.14753 | 0.14753 | 0.14753 | 0.0 | 0.48 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121220.0 ave 121220 max 121220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121220 Ave neighs/atom = 60.610000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.499357299811, Press = -2.69302366794266 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14775.828 -14775.828 -14859.883 -14859.883 325.30224 325.30224 36187.427 36187.427 823.14963 823.14963 19000 -14772.321 -14772.321 -14856.486 -14856.486 325.72765 325.72765 36225.084 36225.084 -851.53913 -851.53913 Loop time of 29.1682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.962 ns/day, 8.102 hours/ns, 34.284 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.047 | 29.047 | 29.047 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089923 | 0.089923 | 0.089923 | 0.0 | 0.31 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341.00 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121040.0 ave 121040 max 121040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121040 Ave neighs/atom = 60.520000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.60648115079, Press = -0.64888863134162 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14772.321 -14772.321 -14856.486 -14856.486 325.72765 325.72765 36225.084 36225.084 -851.53913 -851.53913 20000 -14776.523 -14776.523 -14856.018 -14856.018 307.65571 307.65571 36216.545 36216.545 -513.89736 -513.89736 Loop time of 31.525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.741 ns/day, 8.757 hours/ns, 31.721 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.405 | 31.405 | 31.405 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.0884 | 0.0884 | 0.0884 | 0.0 | 0.28 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385.00 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120996.0 ave 120996 max 120996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120996 Ave neighs/atom = 60.498000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.630239642476, Press = 0.894421309009826 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14776.523 -14776.523 -14856.018 -14856.018 307.65571 307.65571 36216.545 36216.545 -513.89736 -513.89736 21000 -14780.848 -14780.848 -14859.271 -14859.271 303.50614 303.50614 36199.844 36199.844 94.82649 94.82649 Loop time of 31.7582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.822 hours/ns, 31.488 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.618 | 31.618 | 31.618 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.07 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.34 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381.00 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121004.0 ave 121004 max 121004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121004 Ave neighs/atom = 60.502000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535075722611, Press = 1.37565307710359 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14780.848 -14780.848 -14859.271 -14859.271 303.50614 303.50614 36199.844 36199.844 94.82649 94.82649 22000 -14775.549 -14775.549 -14858.805 -14858.805 322.20621 322.20621 36189.866 36189.866 817.96152 817.96152 Loop time of 31.6947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.804 hours/ns, 31.551 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.535 | 31.535 | 31.535 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021531 | 0.021531 | 0.021531 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087807 | 0.087807 | 0.087807 | 0.0 | 0.28 Other | | 0.05067 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3370.00 ave 3370 max 3370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121068.0 ave 121068 max 121068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121068 Ave neighs/atom = 60.534000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395895755967, Press = 0.646737602667249 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14775.549 -14775.549 -14858.805 -14858.805 322.20621 322.20621 36189.866 36189.866 817.96152 817.96152 23000 -14779.207 -14779.207 -14859.981 -14859.981 312.6016 312.6016 36183.611 36183.611 980.50134 980.50134 Loop time of 29.6684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.706 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.548 | 29.548 | 29.548 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.087687 | 0.087687 | 0.087687 | 0.0 | 0.30 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379.00 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121032.0 ave 121032 max 121032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121032 Ave neighs/atom = 60.516000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.224095403375, Press = -0.972811710892021 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14779.207 -14779.207 -14859.981 -14859.981 312.6016 312.6016 36183.611 36183.611 980.50134 980.50134 24000 -14777.654 -14777.654 -14857.857 -14857.857 310.39216 310.39216 36226.406 36226.406 -1120.2525 -1120.2525 Loop time of 30.1737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.382 hours/ns, 33.141 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.055 | 30.055 | 30.055 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.086989 | 0.086989 | 0.086989 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319.00 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120986.0 ave 120986 max 120986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120986 Ave neighs/atom = 60.493000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258579239626, Press = -2.04981744722871 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14777.654 -14777.654 -14857.857 -14857.857 310.39216 310.39216 36226.406 36226.406 -1120.2525 -1120.2525 25000 -14772.778 -14772.778 -14854.847 -14854.847 317.61585 317.61585 36260.525 36260.525 -2612.3185 -2612.3185 Loop time of 32.723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.640 ns/day, 9.090 hours/ns, 30.560 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.576 | 32.576 | 32.576 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.33 Other | | 0.01661 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120930.0 ave 12096.0 ave 120976 max 120976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120976 Ave neighs/atom = 60.488000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65250434327, Press = -1.1532083347693 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14765.848 -14765.848 -14852.893 -14852.893 336.87163 336.87163 36226.312 36226.312 -467.86367 -467.86367 26000 -14764.624 -14764.624 -14851.303 -14851.303 335.45818 335.45818 36219.145 36219.145 80.392467 80.392467 Loop time of 33.1789 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.216 hours/ns, 30.140 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.055 | 33.055 | 33.055 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021531 | 0.021531 | 0.021531 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.091889 | 0.091889 | 0.091889 | 0.0 | 0.28 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384.00 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120908.0 ave 120908 max 120908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120908 Ave neighs/atom = 60.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.683172300311, Press = -2.04524573035122 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14764.624 -14764.624 -14851.303 -14851.303 335.45818 335.45818 36219.145 36219.145 80.392467 80.392467 27000 -14766.938 -14766.938 -14851.643 -14851.643 327.81602 327.81602 36227.328 36227.328 -411.73161 -411.73161 Loop time of 31.3033 on 1 procs for 1000 steps with 2000 atoms Performance: 2.760 ns/day, 8.695 hours/ns, 31.946 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.152 | 31.152 | 31.152 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032645 | 0.032645 | 0.032645 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10778 | 0.10778 | 0.10778 | 0.0 | 0.34 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392.00 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121010.0 ave 121010 max 121010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121010 Ave neighs/atom = 60.505000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773171278283, Press = -1.16902916816449 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14766.938 -14766.938 -14851.643 -14851.643 327.81602 327.81602 36227.328 36227.328 -411.73161 -411.73161 28000 -14767.044 -14767.044 -14854.104 -14854.104 336.9309 336.9309 36187.378 36187.378 1480.7173 1480.7173 Loop time of 31.4752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.743 hours/ns, 31.771 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.332 | 31.332 | 31.332 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.07 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.35 Other | | 0.01066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377.00 ave 3377 max 3377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120954.0 ave 120954 max 120954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120954 Ave neighs/atom = 60.477000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748697158799, Press = -2.31555560988316 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14767.044 -14767.044 -14854.104 -14854.104 336.9309 336.9309 36187.378 36187.378 1480.7173 1480.7173 29000 -14770.119 -14770.119 -14856.004 -14856.004 332.38254 332.38254 36256.821 36256.821 -2436.6379 -2436.6379 Loop time of 32.3379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.983 hours/ns, 30.923 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.197 | 32.197 | 32.197 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.34 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421.00 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121156.0 ave 121156 max 121156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121156 Ave neighs/atom = 60.578000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766419857723, Press = -2.15540807041657 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14770.119 -14770.119 -14856.004 -14856.004 332.38254 332.38254 36256.821 36256.821 -2436.6379 -2436.6379 30000 -14764.837 -14764.837 -14851.209 -14851.209 334.26808 334.26808 36185.848 36185.848 1874.2708 1874.2708 Loop time of 29.9963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.332 hours/ns, 33.337 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.857 | 29.857 | 29.857 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.36 Other | | 0.01058 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319.00 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120796.0 ave 120796 max 120796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120796 Ave neighs/atom = 60.398000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676835259113, Press = 0.184979365906198 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14764.837 -14764.837 -14851.209 -14851.209 334.26808 334.26808 36185.848 36185.848 1874.2708 1874.2708 31000 -14766.841 -14766.841 -14850.98 -14850.98 325.6274 325.6274 36233.131 36233.131 -669.93682 -669.93682 Loop time of 33.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.602 ns/day, 9.223 hours/ns, 30.117 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.062 | 33.062 | 33.062 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.33 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121120.0 ave 121120 max 121120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121120 Ave neighs/atom = 60.560000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.678895887097, Press = -3.28293912968083 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14766.841 -14766.841 -14850.98 -14850.98 325.6274 325.6274 36233.131 36233.131 -669.93682 -669.93682 32000 -14762.516 -14762.516 -14849.258 -14849.258 335.7013 335.7013 36234.926 36234.926 -550.95799 -550.95799 Loop time of 29.1265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.966 ns/day, 8.091 hours/ns, 34.333 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.004 | 29.004 | 29.004 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.091122 | 0.091122 | 0.091122 | 0.0 | 0.31 Other | | 0.01063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347.00 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121028.0 ave 121028 max 121028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121028 Ave neighs/atom = 60.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749843334212, Press = -0.561501171019499 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14762.516 -14762.516 -14849.258 -14849.258 335.7013 335.7013 36234.926 36234.926 -550.95799 -550.95799 33000 -14766.989 -14766.989 -14853.385 -14853.385 334.3608 334.3608 36207.501 36207.501 530.27516 530.27516 Loop time of 27.6804 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.127 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.561 | 27.561 | 27.561 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021375 | 0.021375 | 0.021375 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.087546 | 0.087546 | 0.087546 | 0.0 | 0.32 Other | | 0.01053 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388.00 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120996.0 ave 120996 max 120996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120996 Ave neighs/atom = 60.498000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787064683378, Press = -1.94988982068825 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14766.989 -14766.989 -14853.385 -14853.385 334.3608 334.3608 36207.501 36207.501 530.27516 530.27516 34000 -14763.622 -14763.622 -14851.66 -14851.66 340.71537 340.71537 36242.837 36242.837 -1153.6486 -1153.6486 Loop time of 29.1184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.967 ns/day, 8.088 hours/ns, 34.343 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.998 | 28.998 | 28.998 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.07 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.088541 | 0.088541 | 0.088541 | 0.0 | 0.30 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367.00 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121018.0 ave 121018 max 121018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121018 Ave neighs/atom = 60.509000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778770848301, Press = -1.29702135337425 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14763.622 -14763.622 -14851.66 -14851.66 340.71537 340.71537 36242.837 36242.837 -1153.6486 -1153.6486 35000 -14767.861 -14767.861 -14853.23 -14853.23 330.38515 330.38515 36187.688 36187.688 1442.663 1442.663 Loop time of 27.2467 on 1 procs for 1000 steps with 2000 atoms Performance: 3.171 ns/day, 7.569 hours/ns, 36.702 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.123 | 27.123 | 27.123 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.08 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.089942 | 0.089942 | 0.089942 | 0.0 | 0.33 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379.00 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120968.0 ave 120968 max 120968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120968 Ave neighs/atom = 60.484000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711913010722, Press = -0.785307648233133 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14767.861 -14767.861 -14853.23 -14853.23 330.38515 330.38515 36187.688 36187.688 1442.663 1442.663 36000 -14764.08 -14764.08 -14852.706 -14852.706 342.9927 342.9927 36273.426 36273.426 -2926.6357 -2926.6357 Loop time of 29.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 2.924 ns/day, 8.207 hours/ns, 33.847 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.42 | 29.42 | 29.42 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021236 | 0.021236 | 0.021236 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.088045 | 0.088045 | 0.088045 | 0.0 | 0.30 Other | | 0.01554 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327.00 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121074.0 ave 121074 max 121074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121074 Ave neighs/atom = 60.537000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653871924854, Press = -3.56012724722456 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14764.08 -14764.08 -14852.706 -14852.706 342.9927 342.9927 36273.426 36273.426 -2926.6357 -2926.6357 37000 -14763.95 -14763.95 -14852.46 -14852.46 342.54122 342.54122 36219.859 36219.859 -25.658669 -25.658669 Loop time of 28.2545 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.848 hours/ns, 35.393 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.135 | 28.135 | 28.135 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.087788 | 0.087788 | 0.087788 | 0.0 | 0.31 Other | | 0.01089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120846.0 ave 120846 max 120846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120846 Ave neighs/atom = 60.423000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.648258763963, Press = 0.573358128995417 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14763.95 -14763.95 -14852.46 -14852.46 342.54122 342.54122 36219.859 36219.859 -25.658669 -25.658669 38000 -14765.984 -14765.984 -14853.032 -14853.032 336.88599 336.88599 36201.415 36201.415 888.58953 888.58953 Loop time of 29.4325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.936 ns/day, 8.176 hours/ns, 33.976 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.303 | 29.303 | 29.303 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.07 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.09767 | 0.09767 | 0.09767 | 0.0 | 0.33 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120990.0 ave 120990 max 120990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120990 Ave neighs/atom = 60.495000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761637726227, Press = -2.31409845328463 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14765.984 -14765.984 -14853.032 -14853.032 336.88599 336.88599 36201.415 36201.415 888.58953 888.58953 39000 -14760.904 -14760.904 -14848.742 -14848.742 339.94271 339.94271 36249.216 36249.216 -1184.5396 -1184.5396 Loop time of 29.2579 on 1 procs for 1000 steps with 2000 atoms Performance: 2.953 ns/day, 8.127 hours/ns, 34.179 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.102 | 29.102 | 29.102 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.42 Other | | 0.0106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121042.0 ave 121042 max 121042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121042 Ave neighs/atom = 60.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807565587657, Press = -0.404783371744235 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14760.904 -14760.904 -14848.742 -14848.742 339.94271 339.94271 36249.216 36249.216 -1184.5396 -1184.5396 40000 -14767.964 -14767.964 -14855.367 -14855.367 338.25791 338.25791 36183.808 36183.808 1631.0654 1631.0654 Loop time of 28.755 on 1 procs for 1000 steps with 2000 atoms Performance: 3.005 ns/day, 7.988 hours/ns, 34.777 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.634 | 28.634 | 28.634 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.088656 | 0.088656 | 0.088656 | 0.0 | 0.31 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368.00 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120878.0 ave 120878 max 120878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120878 Ave neighs/atom = 60.439000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868590482632, Press = -0.949549337985707 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14767.964 -14767.964 -14855.367 -14855.367 338.25791 338.25791 36183.808 36183.808 1631.0654 1631.0654 41000 -14768.23 -14768.23 -14850.535 -14850.535 318.52736 318.52736 36254.177 36254.177 -1886.2562 -1886.2562 Loop time of 30.1791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.383 hours/ns, 33.136 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.039 | 30.039 | 30.039 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.36 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435.00 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121202.0 ave 121202 max 121202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121202 Ave neighs/atom = 60.601000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864488496626, Press = -2.08132739934028 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14768.23 -14768.23 -14850.535 -14850.535 318.52736 318.52736 36254.177 36254.177 -1886.2562 -1886.2562 42000 -14764.147 -14764.147 -14850.058 -14850.058 332.48105 332.48105 36190.753 36190.753 1650.7128 1650.7128 Loop time of 28.8623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.994 ns/day, 8.017 hours/ns, 34.647 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.742 | 28.742 | 28.742 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.07 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.088563 | 0.088563 | 0.088563 | 0.0 | 0.31 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120836.0 ave 120836 max 120836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120836 Ave neighs/atom = 60.418000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804175054436, Press = 1.62555552124172 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14764.147 -14764.147 -14850.058 -14850.058 332.48105 332.48105 36190.753 36190.753 1650.7128 1650.7128 43000 -14766.848 -14766.848 -14850.79 -14850.79 324.86226 324.86226 36201.448 36201.448 974.94384 974.94384 Loop time of 27.9988 on 1 procs for 1000 steps with 2000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.716 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.858 | 27.858 | 27.858 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.39 Other | | 0.01069 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121194.0 ave 121194 max 121194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121194 Ave neighs/atom = 60.597000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880644773448, Press = -2.16398418860076 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14766.848 -14766.848 -14850.79 -14850.79 324.86226 324.86226 36201.448 36201.448 974.94384 974.94384 44000 -14759.753 -14759.753 -14849.564 -14849.564 347.57619 347.57619 36241.374 36241.374 -893.84088 -893.84088 Loop time of 29.2199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.117 hours/ns, 34.223 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.062 | 29.062 | 29.062 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041448 | 0.041448 | 0.041448 | 0.0 | 0.14 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.089071 | 0.089071 | 0.089071 | 0.0 | 0.30 Other | | 0.02729 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121068.0 ave 121068 max 121068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121068 Ave neighs/atom = 60.534000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933992309272, Press = -0.427169345647468 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14759.753 -14759.753 -14849.564 -14849.564 347.57619 347.57619 36241.374 36241.374 -893.84088 -893.84088 45000 -14767.584 -14767.584 -14850.363 -14850.363 320.36448 320.36448 36197.783 36197.783 1148.2849 1148.2849 Loop time of 27.3174 on 1 procs for 1000 steps with 2000 atoms Performance: 3.163 ns/day, 7.588 hours/ns, 36.607 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.198 | 27.198 | 27.198 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021282 | 0.021282 | 0.021282 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087442 | 0.087442 | 0.087442 | 0.0 | 0.32 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120972.0 ave 120972 max 120972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120972 Ave neighs/atom = 60.486000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987904663169, Press = -1.03230225422648 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14767.584 -14767.584 -14850.363 -14850.363 320.36448 320.36448 36197.783 36197.783 1148.2849 1148.2849 46000 -14763.411 -14763.411 -14850.137 -14850.137 335.63973 335.63973 36240.037 36240.037 -940.72311 -940.72311 Loop time of 30.073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.873 ns/day, 8.354 hours/ns, 33.252 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.9 | 29.9 | 29.9 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041451 | 0.041451 | 0.041451 | 0.0 | 0.14 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.40 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387.00 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121066.0 ave 121066 max 121066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121066 Ave neighs/atom = 60.533000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019662700788, Press = -1.30489022540657 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14763.411 -14763.411 -14850.137 -14850.137 335.63973 335.63973 36240.037 36240.037 -940.72311 -940.72311 47000 -14766.636 -14766.636 -14850.359 -14850.359 324.01783 324.01783 36196.602 36196.602 1254.1137 1254.1137 Loop time of 35.5634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.429 ns/day, 9.879 hours/ns, 28.119 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.443 | 35.443 | 35.443 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.0889 | 0.0889 | 0.0889 | 0.0 | 0.25 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120924.0 ave 120924 max 120924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120924 Ave neighs/atom = 60.462000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020486686446, Press = 0.331409967764374 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14766.636 -14766.636 -14850.359 -14850.359 324.01783 324.01783 36196.602 36196.602 1254.1137 1254.1137 48000 -14764.295 -14764.295 -14851.906 -14851.906 339.06582 339.06582 36219.505 36219.505 16.376685 16.376685 Loop time of 35.1289 on 1 procs for 1000 steps with 2000 atoms Performance: 2.460 ns/day, 9.758 hours/ns, 28.467 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.989 | 34.989 | 34.989 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.06 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.31 Other | | 0.01065 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121098.0 ave 121098 max 121098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121098 Ave neighs/atom = 60.549000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981235046793, Press = -2.23996144891167 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14764.295 -14764.295 -14851.906 -14851.906 339.06582 339.06582 36219.505 36219.505 16.376685 16.376685 49000 -14765.355 -14765.355 -14850.322 -14850.322 328.834 328.834 36238.594 36238.594 -939.45613 -939.45613 Loop time of 35.3836 on 1 procs for 1000 steps with 2000 atoms Performance: 2.442 ns/day, 9.829 hours/ns, 28.262 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.264 | 35.264 | 35.264 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021218 | 0.021218 | 0.021218 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087666 | 0.087666 | 0.087666 | 0.0 | 0.25 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121012.0 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121012 Ave neighs/atom = 60.506000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944990795544, Press = -0.059652162820764 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14765.355 -14765.355 -14850.322 -14850.322 328.834 328.834 36238.594 36238.594 -939.45613 -939.45613 50000 -14763.618 -14763.618 -14852.369 -14852.369 343.47662 343.47662 36202.482 36202.482 940.05723 940.05723 Loop time of 38.4303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.248 ns/day, 10.675 hours/ns, 26.021 timesteps/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 | 38.289 | 38.289 | 38.289 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.06 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.28 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355.00 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120872.0 ave 120872 max 120872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120872 Ave neighs/atom = 60.436000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927263044747, Press = -0.979149819981936 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_50000 -14774.323 -14774.323 -14856.912 -14856.912 319.62997 319.62997 36213.16 36213.16 -278.58494 -278.58494 51000 -14777.381 -14777.381 -14857.863 -14857.863 311.47581 311.47581 36155.802 36155.802 2662.9689 2662.9689 Loop time of 37.9009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.385 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.761 | 37.761 | 37.761 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041185 | 0.041185 | 0.041185 | 0.0 | 0.11 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.08863 | 0.08863 | 0.08863 | 0.0 | 0.23 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330.00 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120970.0 ave 120970 max 120970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120970 Ave neighs/atom = 60.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.494714469709, Press = 0.90450599637258 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14777.381 -14777.381 -14857.863 -14857.863 311.47581 311.47581 36155.802 36155.802 2662.9689 2662.9689 52000 -14776.018 -14776.018 -14856.242 -14856.242 310.4734 310.4734 36148.918 36148.918 3123.7781 3123.7781 Loop time of 39.183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.205 ns/day, 10.884 hours/ns, 25.521 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.009 | 39.009 | 39.009 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041396 | 0.041396 | 0.041396 | 0.0 | 0.11 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.31 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121160.0 ave 121160 max 121160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121160 Ave neighs/atom = 60.580000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505612986043, Press = -0.75658917865794 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14776.018 -14776.018 -14856.242 -14856.242 310.4734 310.4734 36148.918 36148.918 3123.7781 3123.7781 53000 -14776.066 -14776.066 -14855.754 -14855.754 308.40107 308.40107 36212.416 36212.416 -235.51057 -235.51057 Loop time of 40.1049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.154 ns/day, 11.140 hours/ns, 24.935 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.919 | 39.919 | 39.919 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021375 | 0.021375 | 0.021375 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.13343 | 0.13343 | 0.13343 | 0.0 | 0.33 Other | | 0.03072 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369.00 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121286.0 ave 121286 max 121286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121286 Ave neighs/atom = 60.643000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519437502762, Press = -0.599051990530155 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14776.066 -14776.066 -14855.754 -14855.754 308.40107 308.40107 36212.416 36212.416 -235.51057 -235.51057 54000 -14775.237 -14775.237 -14857.736 -14857.736 319.27955 319.27955 36232.943 36232.943 -1439.3802 -1439.3802 Loop time of 38.526 on 1 procs for 1000 steps with 2000 atoms Performance: 2.243 ns/day, 10.702 hours/ns, 25.957 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.402 | 38.402 | 38.402 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022986 | 0.022986 | 0.022986 | 0.0 | 0.06 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.090529 | 0.090529 | 0.090529 | 0.0 | 0.23 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121010.0 ave 121010 max 121010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121010 Ave neighs/atom = 60.505000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512333906695, Press = 0.134045788136299 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14775.237 -14775.237 -14857.736 -14857.736 319.27955 319.27955 36232.943 36232.943 -1439.3802 -1439.3802 55000 -14776.171 -14776.171 -14858.256 -14858.256 317.68 317.68 36234.695 36234.695 -1589.0402 -1589.0402 Loop time of 38.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.562 hours/ns, 26.299 timesteps/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 | 37.879 | 37.879 | 37.879 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026419 | 0.026419 | 0.026419 | 0.0 | 0.07 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.29 Other | | 0.0106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram:max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333.00 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120958.0 ave 120958 max 120958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120958 Ave neighs/atom = 60.479000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874962756871, Press = -0.83234871542776 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14763.112 -14763.112 -14850.258 -14850.258 337.26389 337.26389 36199.462 36199.462 1234.8821 1234.8821 56000 -14768.659 -14768.659 -14852.599 -14852.599 324.85447 324.85447 36249.898 36249.898 -1812.0087 -1812.0087 Loop time of 37.9186 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.533 hours/ns, 26.372 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.781 | 37.781 | 37.781 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 0.06 Output | 2.08e-05 | 2.08e-05 | 2.08e-05 | 0.0 | 0.00 Modify | 0.10437 | 0.10437 | 0.10437 | 0.0 | 0.28 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120974.0 ave 120974 max 120974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120974 Ave neighs/atom = 60.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856747669955, Press = -1.36813078830366 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14768.659 -14768.659 -14852.599 -14852.599 324.85447 324.85447 36249.898 36249.898 -1812.0087 -1812.0087 57000 -14763.658 -14763.658 -14849.49 -14849.49 332.17714 332.17714 36187.986 36187.986 1847.8988 1847.8988 Loop time of 38.017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.304 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.837 | 37.837 | 37.837 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 0.11 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.34 Other | | 0.01071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323.00 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120950.0 ave 120950 max 120950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120950 Ave neighs/atom = 60.475000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849693036536, Press = 0.527710683248958 Setting up Verlet run ... Unit style : Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -14776.707 -14776.707 -14856.629 -14856.629 309.3062 309.3062 36146.094 36146.094 3242.5464 3242.5464 58000 -14774.435 -14774.435 -14856.402 -14856.402 317.22331 317.22331 36167.576 36167.576 2195.4404 2195.4404 Loop time of 38.8918 on 1 procs for 1000 steps with 2000 atoms Performance: 2.222 ns/day, 10.803 hours/ns, 25.712 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.692 | 38.692 | 38.692 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.06 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16824 | 0.16824 | 0.16824 | 0.0 | 0.43 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397.00 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121248.0 ave 121248 max 121248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121248 Ave neighs/atom = 60.624000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.611808589294, Press = -0.26902211057713 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -14774.435 -14774.435 -14856.402 -14856.402 317.22331 317.22331 36167.576 36167.576 2195.4404 2195.4404 59000 -14776.574 -14776.574 -14855.506 -14855.506 305.47684 305.47684 36207.266 36207.266 22.990348 22.990348 Loop time of 38.5063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.970 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.351 | 38.351 | 38.351 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.32 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379.00 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121096.0 ave 121096 max 121096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121096 Ave neighs/atom = 60.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.597668045712, Press = -0.0765545754603951 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -14776.574 -14776.574 -14855.506 -14855.506 305.47684 305.47684 36207.266 36207.266 22.990348 22.990348 60000 -14775.433 -14775.433 -14855.949 -14855.949 311.60427 311.60427 36220.351 36220.351 -612.98641 -612.98641 Loop time of 36.0147 on 1 procs for 1000 steps with 201 procs for 1000 steps with 2000 atoms Performance: 2.315 ns/day, 10.368 hours/ns, 26.791 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.159 | 37.159 | 37.159 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041621 | 0.041621 | 0.041621 | 0.0 | 0.11 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11425 | 0.11425 | 0.11425 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389.00 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120960.0 ave 120960 max 120960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120960 Ave neighs/atom = 60.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973434049378, Press = -0.816804840659578 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -14765.11 -14765.11 -14851.636 -14851.636 334.86628 334.86628 36202.165 36202.165 924.11912 924.11912 61000 -14766.569 -14766.569 -14853.467 -14853.467 336.30535 336.30535 36232.792 36232.792 -901.50892 -901.50892 Loop time of 36.709 on 1 procs for 1000 steps with 2000 atoms Performance: 2.354 ns/day, 10.197 hours/ns, 27.241 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.567 | 36.567 | 36.567 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041593 | 0.041593 | 0.041593 | 0.0 | 0.11 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089216 | 0.089216 | 0.089216 | 0.0 | 0.24 Other | | 0.01076 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389.00 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121166.0 ave 121166 max 121166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121166 Ave neighs/atom = 60.583000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013386845327, Press = -1.05269948791605 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -14766.569 -14766.569 -14853.467 -14853.467 336.30535 336.30535 36232.792 36232.792 -901.50892 -901.50892 62000 -14768.091 -14768.091 -14854.014 -14854.014 332.53378 332.53378 36200.884 36200.884 773.10056 773.10056 Loop time of 39.7927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.130 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.648 | 39.648 | 39.648 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-00 Modify | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.32 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120952.0 ave 120952 max 120952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120952 Ave neighs/atom = 60.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634479000407, Press = 1.02066314384418 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -14777.237 -14777.237 -14855.596 -14855.596 303.25804 303.25804 36203.962 36203.962 161.96389 161.96389 63000 -14772.535 -14772.535 -14853.625 -14853.625 313.82709 313.82709 36174.504 36174.504 2064.6476 2064.6476 Loop time of 37.4371 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.711 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.276 | 37.276 | 37.276 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042091 | 0.042091 | 0.042091 | 0.0 | 0.11 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.29 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414.00 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120960.0 ave 120960 max 120960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120960 Ave neighs/atom = 60.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.663127583486, Press = 0.985606637027732 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -14772.535 -14772.535 -14853.625 -14853.625 313.82709 313.82709 36174.504 36174.504 2064.6476 2064.6476 64000 -14775.375 -14775.375 -14857.828 -14857.828 319.10169 319.10169 36170.625 36170.625 1888.8886 1888.8886 Loop time of 40.6121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.281 hours/ns, 24.623 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.41 | 40.41 | 40.41 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.16933 | 0.16933 | 0.16933 | 0.0 | 0.42 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436.00 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121146.0 ave 121146 max 121146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121146 Ave nei # of neighbors = 121056 Ave neighs/atom = 60.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.986563597145, Press = -0.339478509412477 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -14766.431 -14766.431 -14851.269 -14851.269 328.33485 328.33485 36243.879 36243.879 -1324.6428 -1324.6428 65000 -14762.969 -14762.969 -14846.958 -14846.958 325.04547 325.04547 36195.966 36195.966 1672.1534 1672.1534 Loop time of 39.1133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.209 ns/day, 10.865 hours/ns, 25.567 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.992 | 38.992 | 38.992 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.089031 | 0.089031 | 0.089031 | 0.0 | 0.23 Other | | 0.01066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120834.0 ave 120834 max 120834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120834 Ave neighs/atom = 60.417000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.989950906617, Press = -0.643445914700422 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -14762.969 -14762.969 -14846.958 -14846.958 325.04547 325.04547 36195.966 36195.966 1672.1534 1672.1534 66000 -14765.197 -14765.197 -14851.216 -14851.216 332.90153 332.90153 36239.034 36239.034 -1062.1869 -1062.1869 Loop time of 39.1773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.205 ns/day, 10.883 hours/ns, 25.525 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.012 | 39.012 | 39.012 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.133 | 0.133 | 0.133 | 0.0 | 0.34 Other | | 0.01073 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389.00 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121084.0 ave 121084 max 121084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121084 Ave neighs/atom = 60.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961336779346, Press = -0.967657493639395 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -14765.197 -14765.197 -14851.216 -14851.216 332.90153 332.90153 36239.034 36239.034 -1062.1869 -1062.1869 67000 -14767.546 -14767.546 -14852.08 -14852.08 327.15801 327.15801 36205.493 36205.493 629.32166 629.32166 Loop time of 36.6769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.356 ns/day, 10.188 hours/ns, 27.265 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.514 | 36.514 | 36.514 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.06 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.13049 | 0.13049 | 0.13049 | 0.0 | 0.36 Other | | 0.01077 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342.00 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120894.0 ave 120894 max 120894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120894 Ave neighs/atom = 60.447000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9400019151, Press = 0.328192750650403 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -14767.546 -14767.546 -14852.08 -14852.08 327.15801 327.15801 36205.493 36205.493 629.32166 629.32166 68000 -14768.051 -14768.051 -14852.167 -14852.167 325.53707 325.53707 36189.895 36189.895 1463.1811 1463.1811 Loop time of 39.4451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.190 ns/day, 10.957 hours/ns, 25.352 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.264 | 39.264 | 39.264 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.38 Other | | 0.0108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120966.0 ave 120966 max 120966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120966 Ave neighs/atom = 60.483000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867978513354, Press = -1.89768571535433 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -14768.051 -14768.051 -14852.167 -14852.167 325.53707 325.53707 36189.895 36189.895 1463.1811 1463.1811 69000 -14763.343 -14763.343 -14852.389 -14852.389 344.61587 344.61587 36255.611 36255.611 -1940.6345 -1940.6345 Loop time of 38.1514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.265 ns/day, 10.598 hours/ns, 26.211 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.01 | 38.01 | 38.01 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.06 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.088836 | 0.088836 | 0.088836 | 0.0 | 0.23 Other | | 0.03068 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121036.0 ave 121036 max 121036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121036 Ave neighs/atom = 60.518000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863905053515, Press = -0.218546910854104 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -14763.343 -14763.343 -14852.389 -14852.389 344.61587 344.61587 36255.611 36255.611 -1940.6345 -1940.6345 70000 -14766.409 -14766.409 -14852.956 -14852.956 334.94637 334.94637 36189.357 36189.357 1442.2196 1442.2196 Loop time of 40.8012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.118 ns/day, 11.334 hours/ns, 24.509 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 | 40.611 | 40.611 | 40.611 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041307 | 0.041307 | 0.041307 | 0.0 | 0.10 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.13824 | 0.13824 | 0.13824 | 0.0 | 0.34 Other | | 0.01068 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120822.0 ave 120822 max 120822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120822 Ave neighs/atom = 60.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873401416213, Press = -0.555966935677156 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -14766.409 -14766.409 -14852.956 -14852.956 334.94637 334.94637 36189.357 36189.357 1442.2196 1442.2196 71000 -14763.868 -14763.868 -14853.028 -14853.028 345.05852 345.05852 36241.904 36241.904 -1270.9402 -1270.9402 Loop time of 39.2958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.915 hours/ns, 25.448 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.033 | 39.033 | 39.033 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041606 | 0.041606 | 0.041606 | 0.0 | 0.11 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.43 Other | | 0.05099 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364.00 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121086.0 ave 121086 max 121086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121086 Ave neighs/atom = 60.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929322157559, Press = -0.865909325364787 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -14763.868 -14763.868 -14853.028 -14853.028 345.05852 345.05852 36241.904 36241.904 -1270.9402 -1270.9402 72000 -14767.883 -14767.883 -14853.742 -14853.742 332.28013 332.28013 36204.036 36204.036 596.95739 596.95739 Loop time of 41.061 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.406 hours/ns, 24.354 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 | 40.843 | 40.843 | 40.843 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041807 | 0.041807 | 0.041807 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14547 | 0.14547 | 0.14547 | 0.0 | 0.35 Other | | 0.03095 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384.00 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120934.0 ave 120934 max 120934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120934 Ave neighs/atom = 60.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926815960494, Press = 0.0529661250217054 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -14767.883 -14767.883 -14853.742 -14853.742 332.28013 332.28013 36204.036 36204.036 596.95739 596.95739 73000 -14764.826 -14764.826 -14849.351 -14849.351 327.11858 327.11858 36205.834 36205.834 834.58013 834.58013 Loop time of 35.7532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.417 ns/day, 9.931 hours/ns, 27.970 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.633 | 35.633 | 35.633 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088605 | 0.088605 | 0.088605 | 0.0 | 0.25 Other | | 0.01066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371.00 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121010.0 ave 121010 max 121010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121010 Ave neighs/atom = 60.505000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908850476971, Press = -1.75473198995073 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -14764.826 -14764.826 -14849.351 -14849.351 327.11858 327.11858 36205.834 36205.834 834.58013 834.58013 74000 -14769.172 -14769.172 -14851.597 -14851.597 318.99529 318.99529 36248.2 36248.2 -1616.6861 -1616.6861 Loop time of 37.3185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.315 ns/day, 10.366 hours/ns, 26.796 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.178 | 37.178 | 37.178 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.29 Other | | 0.01072 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342.00 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121032.0 ave 121032 max 121032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121032 Ave neighs/atom = 60.516000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880432306037, Press = 0.196144735675676 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -14769.172 -14769.172 -14851.597 -14851.597 318.99529 318.99529 36248.2 36248.2 -1616.6861 -1616.6861 75000 -14763.28 -14763.28 -14849.523 -14849.523 333.76897 333.76897 36196.58 36196.58 1391.6428 1391.6428 Loop time of 38.5877 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.719 hours/ns, 25.915 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.303 | 38.303 | 38.303 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070323 | 0.070323 | 0.070323 | 0.0 | 0.18 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.42 Other | | 0.0528 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398.00 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120870.0 ave 120870 max 120870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120870 Ave neighs/atom = 60.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87780472205, Press = -0.622218790066959 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -14763.28 -14763.28 -14849.523 -14849.523 333.76897 333.76897 36196.58 36196.58 1391.6428 1391.6428 76000 -14766.323 -14766.323 -14852.496 -14852.496 333.49939 333.49939 36244.699 36244.699 -1474.3901 -1474.3901 Loop time of 38.9215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.220 ns/day, 10.812 hours/ns, 25.693 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.708 | 38.708 | 38.708 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041921 | 0.041921 | 0.041921 | 0.0 | 0.11 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.36 Other | | 0.03077 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369.00 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121100.0 ave 121100 max 121100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121100 Ave neighs/atom = 60.550000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918561993956, Press = -0.503187952335798 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -14766.323 -14766.323 -14852.496 -14852.496 333.49939 333.49939 36244.699 36244.699 -1474.3901 -1474.3901 77000 -14760.422 -14760.422 -14848.205 -14848.205 339.72639 339.72639 36200.302 36200.302 1428.102 1428.102 Loop time of 38.6819 on 1 procs for 1000 steps with 2000 atoms Performance: 2.234 ns/day, 10.745 hours/ns, 25.852 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.541 | 38.541 | 38.541 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021372 | 0.021372 | 0.021372 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.28 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345.00 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120858.0 ave 120858 max 120858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120858 Ave neighs/atom = 60.429000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940200009638, Press = -0.00554386697499013 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -14760.422 -14760.422 -14848.205 -14848.205 339.72639 339.72639 36200.302 36200.302 1428.102 1428.102 78000 -14768.484 -14768.484 -14852.21 -14852.21 324.02719 324.02719 36223.518 36223.518 -303.04383 -303.04383 Loop time of 38.6883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.233 ns/day, 10.747 hours/ns, 25.848 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.528 | 38.528 | 38.528 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.33 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121112.0 ave 121112 max 121112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121112 Ave neighs/atom = 60.556000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971243398216, Press = -1.44466673302966 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -14768.484 -14768.484 -14852.21 -14852.21 324.02719 324.02719 36223.518 36223.518 -303.04383 -303.04383 79000 -14768.156 -14768.156 -14852.384 -14852.384 325.97028 325.97028 36236.673 36236.673 -1032.1722 -1032.1722 Loop time of 39.5584 on 1 procs for 1000 steps with 2000 atoms Performance: 2.184 ns/day, 10.988 hours/ns, 25.279 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.378 | 39.378 | 39.378 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021311 | 0.021311 | 0.021311 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.38 Other | | 0.01074 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121020.0 ave 121020 max 121020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121020 Ave neighs/atom = 60.510000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966143673818, Press = 0.396866006745584 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -14768.156 -14768.156 -14852.384 -14852.384 325.97028 325.97028 36236.673 36236.673 -1032.1722 -1032.1722 80000 -14766.895 -14766.895 -14851.63 -14851.63 327.93341 327.93341 36198.909 36198.909 1135.4331 1135.4331 Loop time of 38.5225 on 1 procs for 1000 steps with 2000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.959 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.317 | 38.317 | 38.317 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026496 | 0.026496 | 0.026496 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.16865 | 0.16865 | 0.16865 | 0.0 | 0.44 Other | | 0.01075 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120866.0 ave 120866 max 120866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120866 Ave neighs/atom = 60.433000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981218642834, Press = -0.665366827165477 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -14766.895 -14766.895 -14851.63 -14851.63 327.93341 327.93341 36198.909 36198.909 1135.4331 1135.4331 81000 -14762.614 -14762.614 -14848.894 -14848.894 333.9098 333.9098 36244.374 36244.374 -1027.54 -1027.54 Loop time of 39.104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.209 ns/day, 10.862 hours/ns, 25.573 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.922 | 38.922 | 38.922 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.38 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400.00 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121050.0 ave 121050 max 121050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121050 Ave neighs/atom = 60.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980437010754, Press = -0.465609439413221 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -14762.614 -14762.614 -14848.894 -14848.894 333.9098 333.9098 36244.374 36244.374 -1027.54 -1027.54 82000 -14766.712 -14766.712 -14851.911 -14851.911 329.7277 329.7277 36192.887 36192.887 1357.6378 1357.6378 Loop time of 37.0481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.332 ns/day, 10.291 hours/ns, 26.992 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.848 | 36.848 | 36.848 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16812 | 0.16812 | 0.16812 | 0.0 | 0.45 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347.00 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120968.0 ave 120968 max 120968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120968 Ave neighs/atom = 60.484000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974395911665, Press = -0.270027366059107 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -14766.712 -14766.712 -14851.911 -14851.911 329.7277 329.7277 36192.887 36192.887 1357.6378 1357.6378 83000 -14764.266 -14764.266 -14850.481 -14850.481 333.66163 333.66163 36245.644 36245.644 -1241.2532 -1241.2532 Loop time of 36.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.377 ns/day, 10.097 hours/ns, 27.512 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.187 | 36.187 | 36.187 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.06 Output | 5.72e-05 | 5.72e-05 | 5.72e-05 | 0.0 | 0.00 Modify | 0.12906 | 0.12906 | 0.12906 | 0.0 | 0.36 Other | | 0.01071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388.00 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121042.0 ave 121042 max 121042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121042 Ave neighs/atom = 60.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982706595867, Press = -0.956880766996348 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -14764.266 -14764.266 -14850.481 -14850.481 333.66163 333.66163 36245.644 36245.644 -1241.2532 -1241.2532 84000 -14765.954 -14765.954 -14849.692 -14849.692 324.07183 324.07183 36211.817 36211.817 530.39206 530.39206 Loop time of 40.4206 on 1 procs for 1000 steps with 2000 atoms Performance: 2.138 ns/day, 11.228 hours/ns, 24.740 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.26 | 40.26 | 40.26 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021111 | 0.021111 | 0.021111 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.27 Other | | 0.03071 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318.00 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120788.0 ave 120788 max 120788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120788 Ave neighs/atom = 60.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974646867846, Press = 0.520838780234882 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -14765.954 -14765.954 -14849.692 -14849.692 324.07183 324.07183 36211.817 36211.817 530.39206 530.39206 85000 -14762.684 -14762.684 -14848.977 -14848.977 333.96459 333.96459 36196.408 36196.408 1474.782 1474.782 Loop time of 39.5792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.183 ns/day, 10.994 hours/ns, 25.266 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.413 | 39.413 | 39.413 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.44 Other | | 0.03056 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120992.0 ave 120992 max 120992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120992 Ave neighs/atom = 60.496000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.592028822937, Press = 0.628930986481815 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -14777.301 -14777.301 -14857.023 -14857.023 308.53455 308.53455 36216.522 36216.522 -548.20214 -548.20214 86000 -14773.903 -14773.903 -14855.816 -14855.816 317.01033 317.01033 36198.827 36198.827 543.35092 543.35092 Loop time of 37.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.510 hours/ns, 26.429 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.697 | 37.697 | 37.697 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120964.0 ave 120964 max 120964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120964 Ave neighs/atom = 60.482000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.595694907087, Press = 0.797243227335476 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -14773.903 -14773.903 -14855.816 -14855.816 317.01033 317.01033 36198.827 36198.827 543.35092 543.35092 87000 -14779.159 -14779.159 -14859.368 -14859.368 310.41765 310.41765 36144.548 36144.548 3058.0747 3058.0747 Loop time of 40.1226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.145 hours/ns, 24.924 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.958 | 39.958 | 39.958 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041824 | 0.041824 | 0.041824 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.11154 | 0.11154 | 0.11154 | 0.0 | 0.28 Other | | 0.01075 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371.00 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121010.0 ave 121010 max 121010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121010 Ave neighs/atom = 60.505000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.582721330608, Press = 0.528230088022712 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -14779.159 -14779.159 -14859.368 -14859.368 310.41765 310.41765 36144.548 36144.548 3058.0747 3058.0747 88000 -14774.573 -14774.573 -14857.314 -14857.314 320.21768 320.21768 36161.563 36161.563 2412.5394 2412.5394 Loop time of 32.2152 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.949 hours/ns, 31.041 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.075 | 32.075 | 32.075 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.34 Other | | 0.01061 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424.00 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121266.0 ave 121266 max 121266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121266 Ave neighs/atom = 60.633000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.566584649529, Press = -0.4104868259719 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -14774.573 -14774.573 -14857.314 -14857.314 320.21768 320.21768 36161.563 36161.563 2412.5394 2412.5394 89000 -14778.899 -14778.899 -14860.117 -14860.117 314.32222 314.32222 36222.692 36222.692 -1118.2362 -1118.2362 Loop time of 33.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.543 ns/day, 9.439 hours/ns, 29.429 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.858 | 33.858 | 33.858 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021412 | 0.021412 | 0.021412 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.089544 | 0.089544 | 0.089544 | 0.0 | 0.26 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439.00 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121148.0 ave 121148 max 121148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121148 Ave neighs/atom = 60.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.571639276258, Press = -0.220233981105989 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -14778.899 -14778.899 -14860.117 -14860.117 314.32222 314.32222 36222.692 36222.692 -1118.2362 -1118.2362 90000 -14776.039 -14776.039 -14857.698 -14857.698 316.02887 316.02887 36228.892 36228.892 -1215.6636 -1215.6636 Loop time of 34.0783 on 1 procs for 1000 steps with 2000 atoms Performance: 2.535 ns/day, 9.466 hours/ns, 29.344 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.9 | 33.9 | 33.9 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.43 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120892.0 ave 120892 max 120892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120892 Ave neighs/atom = 60.446000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.577351755273, Press = 0.274644102345076 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -14776.039 -14776.039 -14857.698 -14857.698 316.02887 316.02887 36228.892 36228.892 -1215.6636 -1215.6636 91000 -14778.401 -14778.401 -14857.925 -14857.925 307.76534 307.76534 36216.84 36216.84 -667.17414 -667.17414 Loop time of 36.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.387 ns/day, 10.055 hours/ns, 27.627 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.076 | 36.076 | 36.076 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021092 | 0.021092 | 0.021092 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.088774 | 0.088774 | 0.088774 | 0.0 | 0.25 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318.00 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120928.0 ave 120928 max 120928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120928 Ave neighs/atom = 60.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.594992562303, Press = 0.368500347153932 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -14778.401 -14778.401 -14857.925 -14857.925 307.76534 307.76534 36216.84 36216.84 -667.17414 -667.17414 92000 -14775.003 -14775.003 -14855.749 -14855.749 312.49597 312.49597 36198.52 36198.52 590.96802 590.96802 Loop time of 33.1138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.198 hours/ns, 30.199 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.996 | 32.996 | 32.996 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087013 | 0.087013 | 0.087013 | 0.0 | 0.26 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316.00 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120962.0 ave 120962 max 120962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120962 Ave neighs/atom = 60.481000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.589402162633, Press = 0.563323560183762 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -14775.003 -14775.003 -14855.749 -14855.749 312.49597 312.49597 36198.52 36198.52 590.96802 590.96802 93000 -14780.576 -14780.576 -14859.603 -14859.603 305.84337 305.84337 36155.765 36155.765 2387.377 2387.377 Loop time of 35.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 2.468 ns/day, 9.724 hours/ns, 28.567 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.834 | 34.834 | 34.834 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.06 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.39 Other | | 0.01203 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397.00 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121056.0 ave 121056 max 121056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121056 Ave neighs/atom = 60.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545222894449, Press = 0.473807218734938 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -14780.576 -14780.576 -14859.603 -14859.603 305.84337 305.84337 36155.765 36155.765 2387.377 2387.377 94000 -14775.872 -14775.872 -14857.019 -14857.019 314.04851 314.04851 36177.43 36177.43 1633.9121 1633.9121 Loop time of 35.2978 on 1 procs for 1000 steps with 2000 atoms Performance: 2.448 ns/day, 9.805 hours/ns, 28.330 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.046 | 35.046 | 35.046 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041896 | 0.041896 | 0.041896 | 0.0 | 0.12 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.18945 | 0.18945 | 0.18945 | 0.0 | 0.54 Other | | 0.02081 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3477.00 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121176.0 ave 121176 max 121176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121176 Ave neighs/atom = 60.588000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529835653538, Press = -0.166184798503111 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -14775.872 -14775.872 -14857.019 -14857.019 314.04851 314.04851 36177.43 36177.43 1633.9121 1633.9121 95000 -14777.748 -14777.748 -14858.1 -14858.1 310.97126 310.97126 36225.102 36225.102 -1123.5087 -1123.5087 Loop time of 35.3138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.809 hours/ns, 28.318 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.153 | 35.153 | 35.153 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12854 | 0.12854 | 0.12854 | 0.0 | 0.36 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400.00 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121100.0 ave 121100 max 121100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121100 Ave neighs/atom = 60.550000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50844146353, Press = -0.108407585305731 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -14777.748 -14777.748 -14858.1 -14858.1 310.97126 310.97126 36225.102 36225.102 -1123.5087 -1123.5087 96000 -14775.998 -14775.998 -14856.978 -14856.978 313.40135 313.40135 36232.88 36232.88 -1410.8229 -1410.8229 Loop time of 30.1473 on 1 procs for 1000 steps with 2000 atoms Performance: 2.866 ns/day, 8.374 hours/ns, 33.171 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.998 | 29.998 | 29.998 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031171 | 0.031171 | 0.031171 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.10753 | 0.10753 | 0.10753 | 0.0 | 0.36 Other | | 0.0106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120952.0 ave 120952 max 120952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120952 Ave neighs/atom = 60.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505366478265, Press = 0.233088711596649 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -14775.998 -14775.998 -14856.978 -14856.978 313.40135 313.40135 36232.88 36232.88 -1410.8229 -1410.8229 97000 -14779.111 -14779.111 -14858.602 -14858.602 307.63944 307.63944 36208.145 36208.145 -225.85824 -225.85824 Loop time of 32.8543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.437 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 | 32.72 | 32.72 | 32.72 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088248 | 0.088248 | 0.088248 | 0.0 | 0.27 Other | | 0.02515 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327.00 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120922.0 ave 120922 max 120922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120922 Ave neighs/atom = 60.461000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.467045679104, Press = 0.445937275662455 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -14779.111 -14779.111 -14858.602 -14858.602 307.63944 307.63944 36208.145 36208.145 -225.85824 -225.85824 98000 -14777.97 -14777.97 -14858.5 -14858.5 311.65625 311.65625 36201.058 36201.058 187.33439 187.33439 Loop time of 32.3001 on 1 procs for 1000 steps with 2000 atoms Performance: 2.675 ns/day, 8.972 hours/ns, 30.960 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.18 | 32.18 | 32.18 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.088078 | 0.088078 | 0.088078 | 0.0 | 0.27 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120950.0 ave 120950 max 120950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120950 Ave neighs/atom = 60.475000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.467834877377, Press = 0.324387977172793 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -14777.97 -14777.97 -14858.5 -14858.5 311.65625 311.65625 36201.058 36201.058 187.33439 187.33439 99000 -14777.021 -14777.021 -14856.496 -14856.496 307.57518 307.57518 36196.602 36196.602 561.2507 561.2507 Loop time of 33.1212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.200 hours/ns, 30.192 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.957 | 32.957 | 32.957 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.40 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384.00 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121034.0 ave 121034 max 121034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121034 Ave neighs/atom = 60.517000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459766533008, Press = 0.217339446028151 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -14777.021 -14777.021 -14856.496 -14856.496 307.57518 307.57518 36196.602 36196.602 561.2507 561.2507 100000 -14775.065 -14775.065 -14856.663 -14856.663 315.7933 315.7933 36213.75 36213.75 -349.71429 -349.71429 Loop time of 32.19 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.942 hours/ns, 31.066 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.069 | 32.069 | 32.069 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089007 | 0.089007 | 0.089007 | 0.0 | 0.28 Other | | 0.01074 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414.00 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121102.0 ave 121102 max 121102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121102 Ave neighs/atom = 60.551000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.463275043457, Press = -0.0232991204949505 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -14775.065 -14775.065 -14856.663 -14856.663 315.7933 315.7933 36213.75 36213.75 -349.71429 -349.71429 101000 -14779.457 -14779.457 -14858.564 -14858.564 306.15151 306.15151 36248.64 36248.64 -2451.8632 -2451.8632 Loop time of 32.5882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.651 ns/day, 9.052 hours/ns, 30.686 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.467 | 32.467 | 32.467 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021473 | 0.021473 | 0.021473 | 0.0 | 0.07 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.088737 | 0.088737 | 0.088737 | 0.0 | 0.27 Other | | 0.01048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374.00 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121102.0 ave 121102 max 121102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121102 Ave neighs/atom = 60.551000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448215433057, Press = 0.032988932100515 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -14779.457 -14779.457 -14858.564 -14858.564 306.15151 306.15151 36248.64 36248.64 -2451.8632 -2451.8632 102000 -14775.672 -14775.672 -14857.603 -14857.603 317.08054 317.08054 36238.505 36238.505 -1660.7387 -1660.7387 Loop time of 33.7477 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.374 hours/ns, 29.632 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.585 | 33.585 | 33.585 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041218 | 0.041218 | 0.041218 | 0.0 | 0.12 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337.00 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120946.0 ave 120946 max 120946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120946 Ave neighs/atom = 60.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436162733274, Press = 0.518976139222321 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -14775.672 -14775.672 -14857.603 -14857.603 317.08054 317.08054 36238.505 36238.505 -1660.7387 -1660.7387 103000 -14778.942 -14778.942 -14859.393 -14859.393 311.35533 311.35533 36187.467 36187.467 793.79366 793.79366 Loop time of 32.2677 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.963 hours/ns, 30.991 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.114 | 32.114 | 32.114 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.097846 | 0.097846 | 0.097846 | 0.0 | 0.30 Other | | 0.03534 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288.00 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120930.0 ave 120930 max 120930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120930 Ave neighs/atom = 60.465000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40893470298, Press = 0.647654315282842 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -14778.942 -14778.942 -14859.393 -14859.393 311.35533 311.35533 36187.467 36187.467 793.79366 793.79366 104000 -14774.246 -14774.246 -14854.346 -14854.346 309.99686 309.99686 36162.171 36162.171 2646.3561 2646.3561 Loop time of 31.0252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.618 hours/ns, 32.232 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.881 | 30.881 | 30.881 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.36 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361.00 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121108.0 ave 121108 max 121108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121108 Ave neighs/atom = 60.554000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40959003817, Press = 0.430232441823991 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -14774.246 -14774.246 -14854.346 -14854.346 309.99686 309.99686 36162.171 36162.171 2646.3561 2646.3561 105000 -14778.331 -14778.331 -14857.551 -14857.551 306.59127 306.59127 36175.35 36175.35 1569.6277 1569.6277 Loop time of 32.3026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.675 ns/day, 8.973 hours/ns, 30.957 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.161 | 32.161 | 32.161 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.34 Other | | 0.01069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412.00 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121242.0 ave 121242 max 121242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121242 Ave neighs/atom = 60.621000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388863299572, Press = -0.066372475302934 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -14778.331 -14778.331 -14857.551 -14857.551 306.59127 306.59127 36175.35 36175.35 1569.6277 1569.6277 106000 -14774.067 -14774.067 -14855.072 -14855.072 313.49825 313.49825 36223.453 36223.453 -689.82778 -689.82778 Loop time of 32.6335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.648 ns/day, 9.065 hours/ns, 30.643 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.513 | 32.513 | 32.513 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.07 Output | 7.66e-05 | 7.66e-05 | 7.66e-05 | 0.0 | 0.00 Modify | 0.08851 | 0.08851 | 0.08851 | 0.0 | 0.27 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414.00 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121066.0 ave 121066 max 121066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121066 Ave neighs/atom = 60.533000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403089408886, Press = -0.142167838143603 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -14774.067 -14774.067 -14855.072 -14855.072 313.49825 313.49825 36223.453 36223.453 -689.82778 -689.82778 107000 -14774.507 -14774.507 -14855.319 -14855.319 312.74896 312.74896 36225.797 36225.797 -857.02875 -857.02875 Loop time of 31.6993 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.546 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.558 | 31.558 | 31.558 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10958 | 0.10958 | 0.10958 | 0.0 | 0.35 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121008.0 ave 121008 max 121008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121008 Ave neighs/atom = 60.504000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387942900333, Press = 0.120505179909145 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -14774.507 -14774.507 -14855.319 -14855.319 312.74896 312.74896 36225.797 36225.797 -857.02875 -857.02875 108000 -14776.194 -14776.194 -14857.668 -14857.668 315.31271 315.31271 36213.098 36213.098 -423.51995 -423.51995 Loop time of 30.9889 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.608 hours/ns, 32.270 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.869 | 30.869 | 30.869 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 0.07 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.088121 | 0.088121 | 0.088121 | 0.0 | 0.28 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371.00 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120890.0 ave 120890 max 120890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120890 Ave neighs/atom = 60.445000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384159492782, Press = 0.280849310753455 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -14776.194 -14776.194 -14857.668 -14857.668 315.31271 315.31271 36213.098 36213.098 -423.51995 -423.51995 109000 -14775.92 -14775.92 -14855.874 -14855.874 309.42842 309.42842 36214.152 36214.152 -368.95661 -368.95661 Loop time of 33.8317 on 1 procs for 1000 steps with 2000 atoms Performance: 2.554 ns/day, 9.398 hours/ns, 29.558 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.702 | 33.702 | 33.702 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.098769 | 0.098769 | 0.098769 | 0.0 | 0.29 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301.00 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120932.0 ave 120932 max 120932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120932 Ave neighs/atom = 60.466000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380098034911, Press = 0.288804621694011 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -14775.92 -14775.92 -14855.874 -14855.874 309.42842 309.42842 36214.152 36214.152 -368.95661 -368.95661 110000 -14775.755 -14775.755 -14856.658 -14856.658 313.10313 313.10313 36196.831 36196.831 554.72637 554.72637 Loop time of 30.4603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.836 ns/day, 8.461 hours/ns, 32.830 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 | 30.316 | 30.316 | 30.316 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020453 | 0.020453 | 0.020453 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.37 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297.00 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121028.0 ave 121028 max 121028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121028 Ave neighs/atom = 60.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405003208998, Press = 0.382268440389699 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -14775.755 -14775.755 -14856.658 -14856.658 313.10313 313.10313 36196.831 36196.831 554.72637 554.72637 111000 -14777.375 -14777.375 -14855.606 -14855.606 302.76194 302.76194 36155.771 36155.771 2768.9195 2768.9195 Loop time of 29.8025 on 1 procs for 1000 steps with 2000 atoms Performance: 2.899 ns/day, 8.278 hours/ns, 33.554 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.683 | 29.683 | 29.683 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088078 | 0.088078 | 0.088078 | 0.0 | 0.30 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121024.0 ave 121024 max 121024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121024 Ave neighs/atom = 60.512000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418599933131, Press = 0.210669123307251 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -14777.375 -14777.375 -14855.606 -14855.606 302.76194 302.76194 36155.771 36155.771 2768.9195 2768.9195 112000 -14777.343 -14777.343 -14857.062 -14857.062 308.51759 308.51759 36181.902 36181.902 1293.0437 1293.0437 Loop time of 30.9473 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.596 hours/ns, 32.313 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.807 | 30.807 | 30.807 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021264 | 0.021264 | 0.021264 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.35 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414.00 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121158.0 ave 121158 max 121158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121158 Ave neighs/atom = 60.579000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435539854128, Press = -0.271617815401292 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -14777.343 -14777.343 -14857.062 -14857.062 308.51759 308.51759 36181.902 36181.902 1293.0437 1293.0437 113000 -14776.178 -14776.178 -14857.457 -14857.457 314.55821 314.55821 36227.845 36227.845 -1109.4045 -1109.4045 Loop time of 32.4421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.012 hours/ns, 30.824 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.261 | 32.261 | 32.261 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.46 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428.00 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121096.0 ave 121096 max 121096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121096 Ave neighs/atom = 60.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432675972299, Press = -0.231568110441842 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -14776.178 -14776.178 -14857.457 -14857.457 314.55821 314.55821 36227.845 36227.845 -1109.4045 -1109.4045 114000 -14777.097 -14777.097 -14858.178 -14858.178 313.79317 313.79317 36228.417 36228.417 -1253.6532 -1253.6532 Loop time of 35.0331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.731 hours/ns, 28.544 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.863 | 34.863 | 34.863 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041313 | 0.041313 | 0.041313 | 0.0 | 0.12 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.34 Other | | 0.01076 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120974.0 ave 120974 max 120974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120974 Ave neighs/atom = 60.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428281039413, Press = 0.208080272866483 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -14777.097 -14777.097 -14858.178 -14858.178 313.79317 313.79317 36228.417 36228.417 -1253.6532 -1253.6532 115000 -14774.775 -14774.775 -14855.913 -14855.913 314.01292 314.01292 36216.436 36216.436 -448.43938 -448.43938 Loop time of 32.2249 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.951 hours/ns, 31.032 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 | 32.045 | 32.045 | 32.045 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020779 | 0.020779 | 0.020779 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.14824 | 0.14824 | 0.14824 | 0.0 | 0.46 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286.00 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120902.0 ave 120902 max 120902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120902 Ave neighs/atom = 60.451000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401301763138, Press = 0.311234945266714 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -14774.775 -14774.775 -14855.913 -14855.913 314.01292 314.01292 36216.436 36216.436 -448.43938 -448.43938 116000 -14777.603 -14777.603 -14857.524 -14857.524 309.30204 309.30204 36191.348 36191.348 748.74285 748.74285 Loop time of 33.5132 on 1 procs for 1000 steps with 2000 atoms Performance: 2.578 ns/day, 9.309 hours/ns, 29.839 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.387 | 33.387 | 33.387 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025492 | 0.025492 | 0.025492 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.09032 | 0.09032 | 0.09032 | 0.0 | 0.27 Other | | 0.01069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333.00 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120984.0 ave 120984 max 120984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120984 Ave neighs/atom = 60.492000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39598348214, Press = 0.335260597733971 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -14777.603 -14777.603 -14857.524 -14857.524 309.30204 309.30204 36191.348 36191.348 748.74285 748.74285 117000 -14773.64 -14773.64 -14858.194 -14858.194 327.23371 327.23371 36183.408 36183.408 1261.3368 1261.3368 Loop time of 31.7788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.827 hours/ns, 31.468 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.639 | 31.639 | 31.639 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021136 | 0.021136 | 0.021136 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.34 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121056.0 ave 121056 max 121056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121056 Ave neighs/atom = 60.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407386011686, Press = 0.117634036886149 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -14773.64 -14773.64 -14858.194 -14858.194 327.23371 327.23371 36183.408 36183.408 1261.3368 1261.3368 118000 -14778.694 -14778.694 -14858.078 -14858.078 307.22416 307.22416 36191.97 36191.97 635.73393 635.73393 Loop time of 31.83 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.417 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.71 | 31.71 | 31.71 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087994 | 0.087994 | 0.087994 | 0.0 | 0.28 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433.00 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121008.0 ave 121008 max 121008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121008 Ave neighs/atom = 60.504000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4038227173, Press = -0.158454920724349 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -14778.694 -14778.694 -14858.078 -14858.078 307.22416 307.22416 36191.97 36191.97 635.73393 635.73393 119000 -14775 -14775 -14855.503 -14855.503 311.55228 311.55228 36234.521 36234.521 -1402.8335 -1402.8335 Loop time of 30.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.573 hours/ns, 32.402 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.702 | 30.702 | 30.702 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.42 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3445.00 ave 3445 max 3445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121144.0 ave 121144 max 121144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121144 Ave neighs/atom = 60.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402172395313, Press = -0.118816125631891 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -14775 -14775 -14855.503 -14855.503 311.55228 311.55228 36234.521 36234.521 -1402.8335 -1402.8335 120000 -14779.121 -14779.121 -14860.056 -14860.056 313.22618 313.22618 36252.942 36252.942 -2742.9722 -2742.9722 Loop time of 31.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.831 hours/ns, 31.453 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.674 | 31.674 | 31.674 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.087613 | 0.087613 | 0.087613 | 0.0 | 0.28 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319.00 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120860.0 ave 120860 max 120860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120860 Ave neighs/atom = 60.430000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392897405798, Press = 0.141662784929922 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -14779.121 -14779.121 -14860.056 -14860.056 313.22618 313.22618 36252.942 36252.942 -2742.9722 -2742.9722 121000 -14774.644 -14774.644 -14857.178 -14857.178 319.41471 319.41471 36239.595 36239.595 -1724.7689 -1724.7689 Loop time of 32.2643 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.962 hours/ns, 30.994 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.105 | 32.105 | 32.105 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050822 | 0.050822 | 0.050822 | 0.0 | 0.16 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.097933 | 0.097933 | 0.097933 | 0.0 | 0.30 Other | | 0.01048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316.00 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120752.0 ave 120752 max 120752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120752 Ave neighs/atom = 60.376000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387809603256, Press = 0.742088379655698 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -14774.644 -14774.644 -14857.178 -14857.178 319.41471 319.41471 36239.595 36239.595 -1724.7689 -1724.7689 122000 -14777.41 -14777.41 -14857.737 -14857.737 310.87434 310.87434 36176.893 36176.893 1536.585 1536.585 Loop time of 30.0655 on 1 procs for 1000 steps with 2000 atoms Performance: 2.874 ns/day, 8.352 hours/ns, 33.261 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.928 | 29.928 | 29.928 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020364 | 0.020364 | 0.020364 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.107 | 0.107 | 0.107 | 0.0 | 0.36 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287.00 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120898.0 ave 120898 max 120898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120898 Ave neighs/atom = 60.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394878908263, Press = 0.522860946771732 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -14777.41 -14777.41 -14857.737 -14857.737 310.87434 310.87434 36176.893 36176.893 1536.585 1536.585 123000 -14773.34 -14773.34 -14856.801 -14856.801 323.00097 323.00097 36188.242 36188.242 1072.7528 1072.7528 Loop time of 30.8732 on 1 procs for 1000 steps with 2000 atoms Performance: 2.799 ns/day, 8.576 hours/ns, 32.391 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.747 | 30.747 | 30.747 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 0.07 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.09494 | 0.09494 | 0.09494 | 0.0 | 0.31 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377.00 ave 3377 max 3377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121170.0 ave 121170 max 121170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121170 Ave neighs/atom = 60.585000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415849550942, Press = 0.157217655637135 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -14773.34 -14773.34 -14856.801 -14856.801 323.00097 323.00097 36188.242 36188.242 1072.7528 1072.7528 124000 -14776.025 -14776.025 -14856.238 -14856.238 310.43305 310.43305 36198.258 36198.258 498.2167 498.2167 Loop time of 32.8545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.437 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.714 | 32.714 | 32.714 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.07 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.088 | 0.088 | 0.088 | 0.0 | 0.27 Other | | 0.03049 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121024.0 ave 121024 max 121024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121024 Ave neighs/atom = 60.512000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424947903503, Press = 0.0199788743002345 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -14776.025 -14776.025 -14856.238 -14856.238 310.43305 310.43305 36198.258 36198.258 498.2167 498.2167 125000 -14778.832 -14778.832 -14858.422 -14858.422 308.01814 308.01814 36221.652 36221.652 -1028.8544 -1028.8544 Loop time of 33.6608 on 1 procs for 1000 steps with 2000 atoms Performance: 2.567 ns/day, 9.350 hours/ns, 29.708 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.52 | 33.52 | 33.52 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10831 | 0.10831 | 0.10831 | 0.0 | 0.32 Other | | 0.01071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377.00 ave 3377 max 3377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121030.0 ave 121030 max 121030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121030 Ave neighs/atom = 60.515000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436178002482, Press = -0.0473505496617201 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -14778.832 -14778.832 -14858.422 -14858.422 308.01814 308.01814 36221.652 36221.652 -1028.8544 -1028.8544 126000 -14775.747 -14775.747 -14857.302 -14857.302 315.62553 315.62553 36277.663 36277.663 -3772.9659 -3772.9659 Loop time of 33.7398 on 1 procs for 1000 steps with 2000 atoms Performance: 2.561 ns/day, 9.372 hours/ns, 29.639 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.553 | 33.553 | 33.553 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021291 | 0.021291 | 0.021291 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.40 Other | | 0.03088 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373.00 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120946.0 ave 120946 max 120946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120946 Ave neighs/atom = 60.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429684260402, Press = 0.197963878060696 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -14775.747 -14775.747 -14857.302 -14857.302 315.62553 315.62553 36277.663 36277.663 -3772.9659 -3772.9659 127000 -14778.879 -14778.879 -14859.601 -14859.601 312.40255 312.40255 36220.538 36220.538 -1005.112 -1005.112 Loop time of 33.1339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.608 ns/day, 9.204 hours/ns, 30.181 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.014 | 33.014 | 33.014 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.08871 | 0.08871 | 0.08871 | 0.0 | 0.27 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3276.00 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120742.0 ave 120742 max 120742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120742 Ave neighs/atom = 60.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408757367939, Press = 0.679092840681228 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -14778.879 -14778.879 -14859.601 -14859.601 312.40255 312.40255 36220.538 36220.538 -1005.112 -1005.112 128000 -14776.023 -14776.023 -14855.764 -14855.764 308.60559 308.60559 36173.263 36173.263 1823.9456 1823.9456 Loop time of 31.1582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.773 ns/day, 8.655 hours/ns, 32.094 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.019 | 31.019 | 31.019 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040727 | 0.040727 | 0.040727 | 0.0 | 0.13 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.088422 | 0.088422 | 0.088422 | 0.0 | 0.28 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279.00 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120900.0 ave 120900 max 120900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120900 Ave neighs/atom = 60.450000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410227502561, Press = 0.459105094055507 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -14776.023 -14776.023 -14855.764 -14855.764 308.60559 308.60559 36173.263 36173.263 1823.9456 1823.9456 129000 -14778.196 -14778.196 -14855.88 -14855.88 300.64552 300.64552 36172.816 36172.816 1844.4832 1844.4832 Loop time of 32.3955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.667 ns/day, 8.999 hours/ns, 30.868 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.276 | 32.276 | 32.276 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 0.07 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088173 | 0.088173 | 0.088173 | 0.0 | 0.27 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369.00 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121124.0 ave 121124 max 121124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121124 Ave neighs/atom = 60.562000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407509197476, Press = 0.140467553330631 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -14778.196 -14778.196 -14855.88 -14855.88 300.64552 300.64552 36172.816 36172.816 1844.4832 1844.4832 130000 -14776.517 -14776.517 -14857.273 -14857.273 312.53418 312.53418 36197.782 36197.782 449.19049 449.19049 Loop time of 33.7605 on 1 procs for 1000 steps with 2000 atoms Performance: 2.559 ns/day, 9.378 hours/ns, 29.620 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.62 | 33.62 | 33.62 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021246 | 0.021246 | 0.021246 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.32 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401.00 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121096.0 ave 121096 max 121096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121096 Ave neighs/atom = 60.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402535420747, Press = -0.0722041304263502 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -14776.517 -14776.517 -14857.273 -14857.273 312.53418 312.53418 36197.782 36197.782 449.19049 449.19049 131000 -14777.197 -14777.197 -14857.106 -14857.106 309.25655 309.25655 36229.717 36229.717 -1327.6528 -1327.6528 Loop time of 33.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.606 ns/day, 9.209 hours/ns, 30.163 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.013 | 33.013 | 33.013 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10866 | 0.10866 | 0.10866 | 0.0 | 0.33 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464.00 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121022.0 ave 121022 max 121022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121022 Ave neighs/atom = 60.511000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417318241172, Press = -0.158779822109421 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -14777.197 -14777.197 -14857.106 -14857.106 309.25655 309.25655 36229.717 36229.717 -1327.6528 -1327.6528 132000 -14776.672 -14776.672 -14856.099 -14856.099 307.38929 307.38929 36278.45 36278.45 -3832.1047 -3832.1047 Loop time of 33.9244 on 1 procs for 1000 steps with 2000 atoms Performance: 2.547 ns/day, 9.423 hours/ns, 29.477 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.782 | 33.782 | 33.782 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.32 Other | | 0.0108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120952.0 ave 120952 max 120952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120952 Ave neighs/atom = 60.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424200388106, Press = 0.0920691743901506 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -14776.672 -14776.672 -14856.099 -14856.099 307.38929 307.38929 36278.45 36278.45 -3832.1047 -3832.1047 133000 -14777.477 -14777.477 -14855.99 -14855.99 303.85285 303.85285 36224.573 36224.573 -966.97479 -966.97479 Loop time of 33.3783 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.272 hours/ns, 29.960 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.237 | 33.237 | 33.237 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 0.12 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.08889 | 0.08889 | 0.08889 | 0.0 | 0.27 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120832.0 ave 120832 max 120832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120832 Ave neighs/atom = 60.416000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420741466244, Press = 0.544697014823001 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -14777.477 -14777.477 -14855.99 -14855.99 303.85285 303.85285 36224.573 36224.573 -966.97479 -966.97479 134000 -14774.23 -14774.23 -14857.51 -14857.51 322.30504 322.30504 36190.954 36190.954 828.13487 828.13487 Loop time of 33.3243 on 1 procs for 1000 steps with 2000 atoms Performance: 2.593 ns/day, 9.257 hours/ns, 30.008 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.17 | 33.17 | 33.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020889 | 0.020889 | 0.020889 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.37 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120920.0 ave 120920 max 120920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120920 Ave neighs/atom = 60.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397257288891, Press = 0.410677007659804 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -14774.23 -14774.23 -14857.51 -14857.51 322.30504 322.30504 36190.954 36190.954 828.13487 828.13487 135000 -14777.071 -14777.071 -14856.538 -14856.538 307.54447 307.54447 36174.588 36174.588 1701.7615 1701.7615 Loop time of 33.2244 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.229 hours/ns, 30.098 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.082 | 33.082 | 33.082 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021128 | 0.021128 | 0.021128 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.33 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347.00 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121034.0 ave 121034 max 121034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121034 Ave neighs/atom = 60.517000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396550492587, Press = 0.164378179370346 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -14777.071 -14777.071 -14856.538 -14856.538 307.54447 307.54447 36174.588 36174.588 1701.7615 1701.7615 136000 -14775.096 -14775.096 -14856.277 -14856.277 314.17829 314.17829 36200.079 36200.079 381.76013 381.76013 Loop time of 34.1038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.533 ns/day, 9.473 hours/ns, 29.322 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.964 | 33.964 | 33.964 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021131 | 0.021131 | 0.021131 | 0.0 | 0.06 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.088496 | 0.088496 | 0.088496 | 0.0 | 0.26 Other | | 0.03056 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392.00 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121144.0 ave 121144 max 121144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121144 Ave neighs/atom = 60.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420063566422, Press = -0.037067416506847 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -14775.096 -14775.096 -14856.277 -14856.277 314.17829 314.17829 36200.079 36200.079 381.76013 381.76013 137000 -14775.926 -14775.926 -14858.835 -14858.835 320.86544 320.86544 36246.2 36246.2 -2264.0025 -2264.0025 Loop time of 32.122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.923 hours/ns, 31.131 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.922 | 31.922 | 31.922 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04133 | 0.04133 | 0.04133 | 0.0 | 0.13 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.46 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405.00 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120996.0 ave 120996 max 120996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120996 Ave neighs/atom = 60.498000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416137379694, Press = -0.250048452706295 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -14775.926 -14775.926 -14858.835 -14858.835 320.86544 320.86544 36246.2 36246.2 -2264.0025 -2264.0025 138000 -14773.801 -14773.801 -14855.213 -14855.213 315.07258 315.07258 36282 36282 -3826.6647 -3826.6647 Loop time of 32.0715 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.909 hours/ns, 31.180 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 | 31.932 | 31.932 | 31.932 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.34 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120850.0 ave 120850 max 120850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120850 Ave neighs/atom = 60.425000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414776190024, Press = 0.273612312547264 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -14773.801 -14773.801 -14855.213 -14855.213 315.07258 315.07258 36282 36282 -3826.6647 -3826.6647 139000 -14778.873 -14778.873 -14856.203 -14856.203 299.2762 299.2762 36213.806 36213.806 -412.42876 -412.42876 Loop time of 31.1542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.773 ns/day, 8.654 hours/ns, 32.098 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.035 | 31.035 | 31.035 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087832 | 0.087832 | 0.087832 | 0.0 | 0.28 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327.00 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120716.0 ave 120716 max 120716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120716 Ave neighs/atom = 60.358000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394210449346, Press = 0.55970800698962 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -14778.873 -14778.873 -14856.203 -14856.203 299.2762 299.2762 36213.806 36213.806 -412.42876 -412.42876 140000 -14776.39 -14776.39 -14857.021 -14857.021 312.04922 312.04922 36184.944 36184.944 1148.9853 1148.9853 Loop time of 31.0612 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.628 hours/ns, 32.194 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.941 | 30.941 | 30.941 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 0.07 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.088464 | 0.088464 | 0.088464 | 0.0 | 0.28 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121016.0 ave 121016 max 121016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121016 Ave neighs/atom = 60.508000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388766030813, Press = 0.435904519352643 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -14776.39 -14776.39 -14857.021 -14857.021 312.04922 312.04922 36184.944 36184.944 1148.9853 1148.9853 141000 -14779.464 -14779.464 -14859.201 -14859.201 308.59094 308.59094 36173.772 36173.772 1548.2061 1548.2061 Loop time of 31.1275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.776 ns/day, 8.647 hours/ns, 32.126 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.977 | 30.977 | 30.977 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03123 | 0.03123 | 0.03123 | 0.0 | 0.10 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.35 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327.00 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121030.0 ave 121030 max 121030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121030 Ave neighs/atom = 60.515000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.363048259351, Press = 0.200736951943162 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -14779.464 -14779.464 -14859.201 -14859.201 308.59094 308.59094 36173.772 36173.772 1548.2061 1548.2061 142000 -14774.193 -14774.193 -14855.905 -14855.905 316.23274 316.23274 36196.78 36196.78 587.82817 587.82817 Loop time of 31.0055 on 1 procs for 1000 steps with 2000 atoms Performance: 2.787 ns/day, 8.613 hours/ns, 32.252 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.879 | 30.879 | 30.879 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.094632 | 0.094632 | 0.094632 | 0.0 | 0.31 Other | | 0.0106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372.00 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121124.0 ave 121124 max 121124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121124 Ave neighs/atom = 60.562000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354808787509, Press = -0.0317145707728177 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -14774.193 -14774.193 -14855.905 -14855.905 316.23274 316.23274 36196.78 36196.78 587.82817 587.82817 143000 -14775.292 -14775.292 -14855.999 -14855.999 312.34503 312.34503 36261.771 36261.771 -2904.5888 -2904.5888 Loop time of 30.0413 on 1 procs for 1000 steps with 2000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.287 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.897 | 29.897 | 29.897 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041187 | 0.041187 | 0.041187 | 0.0 | 0.14 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.092771 | 0.092771 | 0.092771 | 0.0 | 0.31 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374.00 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121070.0 ave 121070 max 121070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121070 Ave neighs/atom = 60.535000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353592626152, Press = -0.294162384231913 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -14775.292 -14775.292 -14855.999 -14855.999 312.34503 312.34503 36261.771 36261.771 -2904.5888 -2904.5888 144000 -14776.134 -14776.134 -14857.851 -14857.851 316.25444 316.25444 36257.902 36257.902 -2782.1 -2782.1 Loop time of 31.0444 on 1 procs for 1000 steps with 2000 atoms Performance: 2.783 ns/day, 8.623 hours/ns, 32.212 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.923 | 30.923 | 30.923 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.07 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.089387 | 0.089387 | 0.089387 | 0.0 | 0.29 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120886.0 ave 120886 max 120886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120886 Ave neighs/atom = 60.443000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375444224421, Press = 0.25402435526907 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -14776.134 -14776.134 -14857.851 -14857.851 316.25444 316.25444 36257.902 36257.902 -2782.1 -2782.1 145000 -14774.807 -14774.807 -14856.218 -14856.218 315.06888 315.06888 36218.461 36218.461 -537.9048 -537.9048 Loop time of 32.0393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.697 ns/day, 8.900 hours/ns, 31.212 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.898 | 31.898 | 31.898 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.07 Output | 5.6e-05 | 5.6e-05 | 5.6e-05 | 0.0 | 0.00 Modify | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.34 Other | | 0.01068 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120804.0 ave 120804 max 120804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120804 Ave neighs/atom = 60.402000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371601249507, Press = 0.496495174537071 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -14774.807 -14774.807 -14856.218 -14856.218 315.06888 315.06888 36218.461 36218.461 -537.9048 -537.9048 146000 -14775.66 -14775.66 -14855.823 -14855.823 310.23964 310.23964 36179.679 36179.679 1501.5238 1501.5238 Loop time of 29.7375 on 1 procs for 1000 steps with 2000 atoms Performance: 2.905 ns/day, 8.260 hours/ns, 33.628 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.588 | 29.588 | 29.588 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.07 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.40 Other | | 0.01053 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315.00 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120942.0 ave 120942 max 120942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120942 Ave neighs/atom = 60.471000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365446881661, Press = 0.362639220937401 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -14775.66 -14775.66 -14855.823 -14855.823 310.23964 310.23964 36179.679 36179.679 1501.5238 1501.5238 147000 -14773.314 -14773.314 -14854.504 -14854.504 314.21209 314.21209 36173.701 36173.701 1990.0193 1990.0193 Loop time of 31.9743 on 1 procs for 1000 steps with 2000 atoms Performance: 2.702 ns/day, 8.882 hours/ns, 31.275 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.834 | 31.834 | 31.834 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021126 | 0.021126 | 0.021126 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.34 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3363.00 ave 3363 max 3363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121180.0 ave 121180 max 121180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121180 Ave neighs/atom = 60.590000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350944828363, Press = 0.177720478459992 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -14773.314 -14773.314 -14854.504 -14854.504 314.21209 314.21209 36173.701 36173.701 1990.0193 1990.0193 148000 -14776.282 -14776.282 -14857.671 -14857.671 314.98173 314.98173 36207.804 36207.804 -183.66228 -183.66228 Loop time of 32.869 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.130 hours/ns, 30.424 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.667 | 32.667 | 32.667 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.46 Other | | 0.03059 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394.00 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121032.0 ave 121032 max 121032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121032 Ave neighs/atom = 60.516000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370241099869, Press = -0.301493967009367 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -14776.282 -14776.282 -14857.671 -14857.671 314.98173 314.98173 36207.804 36207.804 -183.66228 -183.66228 149000 -14773.504 -14773.504 -14855.744 -14855.744 318.27798 318.27798 36286.418 36286.418 -4084.2315 -4084.2315 Loop time of 32.0488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.902 hours/ns, 31.202 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.93 | 31.93 | 31.93 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087956 | 0.087956 | 0.087956 | 0.0 | 0.27 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120986.0 ave 120986 max 120986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120986 Ave neighs/atom = 60.493000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371705998931, Press = -0.158949299061665 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -14773.504 -14773.504 -14855.744 -14855.744 318.27798 318.27798 36286.418 36286.418 -4084.2315 -4084.2315 150000 -14776.519 -14776.519 -14857.647 -14857.647 313.97397 313.97397 36242.707 36242.707 -1974.4576 -1974.4576 Loop time of 33.0321 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.176 hours/ns, 30.274 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.88 | 32.88 | 32.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.090063 | 0.090063 | 0.090063 | 0.0 | 0.27 Other | | 0.04069 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327.00 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120674.0 ave 120674 max 120674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120674 Ave neighs/atom = 60.337000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360454523022, Press = 0.42689469987964 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -14776.519 -14776.519 -14857.647 -14857.647 313.97397 313.97397 36242.707 36242.707 -1974.4576 -1974.4576 151000 -14778.523 -14778.523 -14859.458 -14859.458 313.22743 313.22743 36203.139 36203.139 -59.752511 -59.752511 Loop time of 33.4444 on 1 procs for 1000 steps with 2000 atoms Performance: 2.583 ns/day, 9.290 hours/ns, 29.900 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.243 | 33.243 | 33.243 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040817 | 0.040817 | 0.040817 | 0.0 | 0.12 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.45 Other | | 0.01065 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120830.0 ave 120830 max 120830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120830 Ave neighs/atom = 60.415000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350505635642, Press = 0.486589648608736 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -14778.523 -14778.523 -14859.458 -14859.458 313.22743 313.22743 36203.139 36203.139 -59.752511 -59.752511 152000 -14773.625 -14773.625 -14855.027 -14855.027 315.03334 315.03334 36182.335 36182.335 1494.6654 1494.6654 Loop time of 32.6213 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.061 hours/ns, 30.655 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.49 | 32.49 | 32.49 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032055 | 0.032055 | 0.032055 | 0.0 | 0.10 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088597 | 0.088597 | 0.088597 | 0.0 | 0.27 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355.00 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120994.0 ave 120994 max 120994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120994 Ave neighs/atom = 60.497000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.332627306285, Press = 0.42002140742325 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -14773.625 -14773.625 -14855.027 -14855.027 315.03334 315.03334 36182.335 36182.335 1494.6654 1494.6654 153000 -14774.117 -14774.117 -14854.579 -14854.579 311.39732 311.39732 36183.987 36183.987 1386.5063 1386.5063 Loop time of 32.8996 on 1 procs for 1000 steps with 2000 atoms Performance: 2.626 ns/day, 9.139 hours/ns, 30.395 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.759 | 32.759 | 32.759 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021301 | 0.021301 | 0.021301 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.33 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121060.0 ave 121060 max 121060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121060 Ave neighs/atom = 60.530000 Neighbor list builds = 0 Dangerous builds = 0 36206.6191433949 LAMMPS calculation completed