LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000469923 secs Initial system volume: 23279.1153807964 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8158.7872 -8158.7872 -8244.8702 -8244.8702 333.15 333.15 23279.115 23279.115 3949.7396 3949.7396 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95136 311.95136 23388.022 23388.022 -138.77085 -138.77085 Loop time of 26.8543 on 1 procs for 1000 steps with 2000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.238 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.322 | 26.322 | 26.322 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13803 | 0.13803 | 0.13803 | 0.0 | 0.51 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.27999 | 0.27999 | 0.27999 | 0.0 | 1.04 Other | | 0.1144 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95136 311.95136 23388.022 23388.022 -138.77085 -138.77085 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71269 326.71269 23373.824 23373.824 1005.8915 1005.8915 Loop time of 27.2297 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.725 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.737 | 26.737 | 26.737 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076691 | 0.076691 | 0.076691 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40214 | 0.40214 | 0.40214 | 0.0 | 1.48 Other | | 0.01358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332050 ave 332050 max 332050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332050 Ave neighs/atom = 166.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71269 326.71269 23373.824 23373.824 1005.8915 1005.8915 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.32647 324.32647 23397.431 23397.431 -898.65346 -898.65346 Loop time of 27.7058 on 1 procs for 1000 steps with 2000 atoms Performance: 3.118 ns/day, 7.696 hours/ns, 36.094 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.926 | 26.926 | 26.926 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18671 | 0.18671 | 0.18671 | 0.0 | 0.67 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.53964 | 0.53964 | 0.53964 | 0.0 | 1.95 Other | | 0.05366 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332996 ave 332996 max 332996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332996 Ave neighs/atom = 166.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.32647 324.32647 23397.431 23397.431 -898.65346 -898.65346 4000 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76004 338.76004 23352.223 23352.223 2803.6614 2803.6614 Loop time of 26.6454 on 1 procs for 1000 steps with 2000 atoms Performance: 3.243 ns/day, 7.401 hours/ns, 37.530 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.14 | 26.14 | 26.14 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095596 | 0.095596 | 0.095596 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39675 | 0.39675 | 0.39675 | 0.0 | 1.49 Other | | 0.01335 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332756 ave 332756 max 332756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332756 Ave neighs/atom = 166.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76004 338.76004 23352.223 23352.223 2803.6614 2803.6614 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95223 337.95223 23435.806 23435.806 -3212.1261 -3212.1261 Loop time of 26.0937 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.248 hours/ns, 38.323 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.686 | 25.686 | 25.686 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065804 | 0.065804 | 0.065804 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26756 | 0.26756 | 0.26756 | 0.0 | 1.03 Other | | 0.07386 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333324 ave 333324 max 333324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333324 Ave neighs/atom = 166.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.563114765607, Press = -122.449638292378 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95223 337.95223 23435.806 23435.806 -3212.1261 -3212.1261 6000 -8065.912 -8065.912 -8152.29 -8152.29 334.29166 334.29166 23333.262 23333.262 3412.8158 3412.8158 Loop time of 25.6253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.024 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.969 | 24.969 | 24.969 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15685 | 0.15685 | 0.15685 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42637 | 0.42637 | 0.42637 | 0.0 | 1.66 Other | | 0.07348 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332966 ave 332966 max 332966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332966 Ave neighs/atom = 166.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.358239026699, Press = -16.4342036576559 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8065.912 -8065.912 -8152.29 -8152.29 334.29166 334.29166 23333.262 23333.262 3412.8158 3412.8158 7000 -8064.0744 -8064.0744 -8147.9905 -8147.9905 324.76366 324.76366 23412.485 23412.485 -1422.6533 -1422.6533 Loop time of 24.9285 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.115 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.354 | 24.354 | 24.354 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087242 | 0.087242 | 0.087242 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.42363 | 0.42363 | 0.42363 | 0.0 | 1.70 Other | | 0.06368 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332940 ave 332940 max 332940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332940 Ave neighs/atom = 166.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.398823313279, Press = 6.35164298750167 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8064.0744 -8064.0744 -8147.9905 -8147.9905 324.76366 324.76366 23412.485 23412.485 -1422.6533 -1422.6533 8000 -8068.6486 -8068.6486 -8152.047 -8152.047 322.76057 322.76057 23382.017 23382.017 171.9769 171.9769 Loop time of 27.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.053 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.155 | 27.155 | 27.155 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46311 | 0.46311 | 0.46311 | 0.0 | 1.67 Other | | 0.01357 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332564 ave 332564 max 332564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332564 Ave neighs/atom = 166.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381556147619, Press = 2.91353853901676 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8068.6486 -8068.6486 -8152.047 -8152.047 322.76057 322.76057 23382.017 23382.017 171.9769 171.9769 9000 -8061.8303 -8061.8303 -8149.324 -8149.324 338.60944 338.60944 23409.79 23409.79 -945.12184 -945.12184 Loop time of 27.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.110 ns/day, 7.716 hours/ns, 35.999 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.089 | 27.089 | 27.089 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30911 | 0.30911 | 0.30911 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.337 | 0.337 | 0.337 | 0.0 | 1.21 Other | | 0.04401 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332830 ave 332830 max 332830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332830 Ave neighs/atom = 166.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.839750229344, Press = 0.0965515566030288 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8061.8303 -8061.8303 -8149.324 -8149.324 338.60944 338.60944 23409.79 23409.79 -945.12184 -945.12184 10000 -8069.0333 -8069.0333 -8153.7989 -8153.7989 328.05157 328.05157 23370.909 23370.909 832.54345 832.54345 Loop time of 25.9751 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.498 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.425 | 25.425 | 25.425 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095467 | 0.095467 | 0.095467 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35084 | 0.35084 | 0.35084 | 0.0 | 1.35 Other | | 0.1033 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332840 ave 332840 max 332840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332840 Ave neighs/atom = 166.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.022784716331, Press = -0.925994565506782 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8069.0333 -8069.0333 -8153.7989 -8153.7989 328.05157 328.05157 23370.909 23370.909 832.54345 832.54345 11000 -8067.3686 -8067.3686 -8150.9012 -8150.9012 323.27979 323.27979 23432.52 23432.52 -2775.1497 -2775.1497 Loop time of 24.8848 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.912 hours/ns, 40.185 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.412 | 24.412 | 24.412 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097261 | 0.097261 | 0.097261 | 0.0 | 0.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.34194 | 0.34194 | 0.34194 | 0.0 | 1.37 Other | | 0.03355 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333280 ave 333280 max 333280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333280 Ave neighs/atom = 166.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.825046169225, Press = 3.97024405726545 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8067.3686 -8067.3686 -8150.9012 -8150.9012 323.27979 323.27979 23432.52 23432.52 -2775.1497 -2775.1497 12000 -8070.129 -8070.129 -8157.1122 -8157.1122 336.63387 336.63387 23353.803 23353.803 1914.4503 1914.4503 Loop time of 24.206 on 1 procs for 1000 steps with 2000 atoms Performance: 3.569 ns/day, 6.724 hours/ns, 41.312 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.555 | 23.555 | 23.555 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2058 | 0.2058 | 0.2058 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43148 | 0.43148 | 0.43148 | 0.0 | 1.78 Other | | 0.01394 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332424 ave 332424 max 332424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332424 Ave neighs/atom = 166.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.283801627744, Press = 0.463143081162488 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8070.129 -8070.129 -8157.1122 -8157.1122 336.63387 336.63387 23353.803 23353.803 1914.4503 1914.4503 13000 -8067.0225 -8067.0225 -8153.3214 -8153.3214 333.98549 333.98549 23421.555 23421.555 -2174.0385 -2174.0385 Loop time of 22.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 3.830 ns/day, 6.267 hours/ns, 44.326 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.947 | 21.947 | 21.947 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40236 | 0.40236 | 0.40236 | 0.0 | 1.78 Other | | 0.064 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333506 ave 333506 max 333506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333506 Ave neighs/atom = 166.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207056463851, Press = 2.9033406654247 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8067.0225 -8067.0225 -8153.3214 -8153.3214 333.98549 333.98549 23421.555 23421.555 -2174.0385 -2174.0385 14000 -8069.3172 -8069.3172 -8155.2986 -8155.2986 332.75692 332.75692 23339.497 23339.497 2843.3264 2843.3264 Loop time of 22.4723 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.242 hours/ns, 44.499 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.019 | 22.019 | 22.019 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087355 | 0.087355 | 0.087355 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30234 | 0.30234 | 0.30234 | 0.0 | 1.35 Other | | 0.0635 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332904 ave 332904 max 332904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332904 Ave neighs/atom = 166.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269713073407, Press = 0.884331460608322 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8069.3172 -8069.3172 -8155.2986 -8155.2986 332.75692 332.75692 23339.497 23339.497 2843.3264 2843.3264 15000 -8069.9477 -8069.9477 -8153.2642 -8153.2642 322.44314 322.44314 23423.384 23423.384 -2797.7213 -2797.7213 Loop time of 21.7698 on 1 procs for 1000 steps with 2000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.935 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.5 | 21.5 | 21.5 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065402 | 0.065402 | 0.065402 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.74 Other | | 0.04346 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333566 ave 333566 max 333566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333566 Ave neighs/atom = 166.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.112906078758, Press = 2.55652971936871 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8069.9477 -8069.9477 -8153.2642 -8153.2642 322.44314 322.44314 23423.384 23423.384 -2797.7213 -2797.7213 16000 -8067.4539 -8067.4539 -8153.6615 -8153.6615 333.63234 333.63234 23341.02 23341.02 3383.4222 3383.4222 Loop time of 21.4622 on 1 procs for 1000 steps with 2000 atoms Performance: 4.026 ns/day, 5.962 hours/ns, 46.594 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.983 | 20.983 | 20.983 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32078 | 0.32078 | 0.32078 | 0.0 | 1.49 Other | | 0.03322 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332692 ave 332692 max 332692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332692 Ave neighs/atom = 166.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081981549239, Press = -2.85229293364933 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8067.4539 -8067.4539 -8153.6615 -8153.6615 333.63234 333.63234 23341.02 23341.02 3383.4222 3383.4222 17000 -8068.9 -8068.9 -8154.2746 -8154.2746 330.40857 330.40857 23406.828 23406.828 -1303.929 -1303.929 Loop time of 21.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 4.076 ns/day, 5.888 hours/ns, 47.177 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.744 | 20.744 | 20.744 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086307 | 0.086307 | 0.086307 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35265 | 0.35265 | 0.35265 | 0.0 | 1.66 Other | | 0.01371 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333360 ave 333360 max 333360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333360 Ave neighs/atom = 166.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947816104182, Press = 5.16853461906605 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8068.9 -8068.9 -8154.2746 -8154.2746 330.40857 330.40857 23406.828 23406.828 -1303.929 -1303.929 18000 -8067.7715 -8067.7715 -8152.9241 -8152.9241 329.54913 329.54913 23365.569 23365.569 1441.7149 1441.7149 Loop time of 22.2185 on 1 procs for 1000 steps with 2000 atoms Performance: 3.889 ns/day, 6.172 hours/ns, 45.008 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.586 | 21.586 | 21.586 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.464 | 0.464 | 0.464 | 0.0 | 2.09 Other | | 0.01772 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333012 ave 333012 max 333012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333012 Ave neighs/atom = 166.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.002246501307, Press = -1.06943115855199 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8067.7715 -8067.7715 -8152.9241 -8152.9241 329.54913 329.54913 23365.569 23365.569 1441.7149 1441.7149 19000 -8067.823 -8067.823 -8152.366 -8152.366 327.19033 327.19033 23400.978 23400.978 -1020.3685 -1020.3685 Loop time of 21.8685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.075 hours/ns, 45.728 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.316 | 21.316 | 21.316 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1369 | 0.1369 | 0.1369 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3315 | 0.3315 | 0.3315 | 0.0 | 1.52 Other | | 0.08368 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333316 ave 333316 max 333316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333316 Ave neighs/atom = 166.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872324922469, Press = 1.88527259334706 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8067.823 -8067.823 -8152.366 -8152.366 327.19033 327.19033 23400.978 23400.978 -1020.3685 -1020.3685 20000 -8069.518 -8069.518 -8154.4812 -8154.4812 328.81639 328.81639 23366.907 23366.907 1181.5082 1181.5082 Loop time of 20.9834 on 1 procs for 1000 steps with 2000 atoms Performance: 4.118 ns/day, 5.829 hours/ns, 47.657 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.526 | 20.526 | 20.526 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2786 | 0.2786 | 0.2786 | 0.0 | 1.33 Other | | 0.05366 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332792 ave 332792 max 332792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332792 Ave neighs/atom = 166.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792252059159, Press = -0.882993052184157 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8069.518 -8069.518 -8154.4812 -8154.4812 328.81639 328.81639 23366.907 23366.907 1181.5082 1181.5082 21000 -8069.8261 -8069.8261 -8155.4917 -8155.4917 331.53488 331.53488 23425.289 23425.289 -2606.4171 -2606.4171 Loop time of 20.5581 on 1 procs for 1000 steps with 2000 atoms Performance: 4.203 ns/day, 5.711 hours/ns, 48.643 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.039 | 20.039 | 20.039 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16586 | 0.16586 | 0.16586 | 0.0 | 0.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28978 | 0.28978 | 0.28978 | 0.0 | 1.41 Other | | 0.06334 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333344 ave 333344 max 333344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333344 Ave neighs/atom = 166.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675744816254, Press = 3.50047624208938 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8069.8261 -8069.8261 -8155.4917 -8155.4917 331.53488 331.53488 23425.289 23425.289 -2606.4171 -2606.4171 22000 -8063.1792 -8063.1792 -8148.6865 -8148.6865 330.92183 330.92183 23338.602 23338.602 3876.8699 3876.8699 Loop time of 20.2189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.273 ns/day, 5.616 hours/ns, 49.459 timeseps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.88 | 19.88 | 19.88 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11559 | 0.11559 | 0.11559 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28981 | 0.28981 | 0.28981 | 0.0 | 1.42 Other | | 0.05336 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333430 ave 333430 max 333430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333430 Ave neighs/atom = 166.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893798920035, Press = -5.55273891652114 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8073.1863 -8073.1863 -8157.2044 -8157.2044 325.159 325.159 23389.529 23389.529 -759.56112 -759.56112 23000 -8079.9707 -8079.9707 -8159.6586 -8159.6586 308.40051 308.40051 23387.896 23387.896 -882.716 -882.716 Loop time of 21.2074 on 1 procs for 1000 steps with 2000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.153 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.635 | 20.635 | 20.635 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36814 | 0.36814 | 0.36814 | 0.0 | 1.74 Other | | 0.09859 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333382 ave 333382 max 333382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333382 Ave neighs/atom = 166.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98767905187, Press = -2.15246346787371 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8079.9707 -8079.9707 -8159.6586 -8159.6586 308.40051 308.40051 23387.896 23387.896 -882.716 -882.716 24000 -8081.7524 -8081.7524 -8162.686 -8162.686 313.22139 313.22139 23346.723 23346.723 1716.3812 1716.3812 Loop time of 20.6951 on 1 procs for 1000 steps with 2000 atoms Performance: 4.175 ns/day, 5.749 hours/ns, 48.321 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.247 | 20.247 | 20.247 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096249 | 0.096249 | 0.096249 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27125 | 0.27125 | 0.27125 | 0.0 | 1.31 Other | | 0.08102 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334034 ave 334034 max 334034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334034 Ave neighs/atom = 167.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.915050390451, Press = 0.918104085842046 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8100.9883 -8100.9883 -8170.6526 -8170.6526 269.60805 269.60805 23362.896 23362.896 -561.14456 -561.14456 25000 -8097.9717 -8097.9717 -8167.8634 -8167.8634 270.48816 270.48816 23369.389 23369.389 -809.47722 -809.47722 Loop time of 20.112 on 1 procs for 1000 steps with 2000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.722 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.62 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.39057 | 0.39057 | 0.39057 | 0.0 | 1.94 Other | | 0.03329 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334240 ave 334240 max 334240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334240 Ave neighs/atom = 167.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.940281199192, Press = -0.144648907427065 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8097.9717 -8097.9717 -8167.8634 -8167.8634 270.48816 270.48816 23369.389 23369.389 -809.47722 -809.47722 26000 -8097.4436 -8097.4436 -8168.2263 -8168.2263 273.93658 273.93658 23372.577 23372.577 -1069.7905 -1069.7905 Loop time of 19.1832 on 1 procs for 1000 steps with 2000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.129 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29057 | 0.29057 | 0.29057 | 0.0 | 1.51 Other | | 0.03302 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334124 ave 334124 max 334124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334124 Ave neighs/atom = 167.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.927306300966, Press = -1.1167890794032 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8097.4436 -8097.4436 -8168.2263 -8168.2263 273.93658 273.93658 23372.577 23372.577 -1069.7905 -1069.7905 .534 27000 -8074.8848 -8074.8848 -8157.463 -8157.463 319.586 319.586 23350.518 23350.518 2053.1648 2053.1648 Loop time of 19.2401 on 1 procs for 1000 steps with 2000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.975 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.96 | 18.96 | 18.96 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055166 | 0.055166 | 0.055166 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21166 | 0.21166 | 0.21166 | 0.0 | 1.10 Other | | 0.0134 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333196 ave 333196 max 333196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333196 Ave neighs/atom = 166.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774597835574, Press = -0.519022710677439 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8074.8848 -8074.8848 -8157.463 -8157.463 319.586 319.586 23350.518 23350.518 2053.1648 2053.1648 28000 -8078.3089 -8078.3089 -8158.6289 -8158.6289 310.84658 310.84658 23373.804 23373.804 265.70767 265.70767 Loop time of 19.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.619 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.949 | 18.949 | 18.949 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25263 | 0.25263 | 0.25263 | 0.0 | 1.30 Other | | 0.05364 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333568 ave 333568 max 333568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333568 Ave neighs/atom = 166.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.792577413675, Press = -2.29387444500357 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8078.3089 -8078.3089 -8158.6289 -8158.6289 310.84658 310.84658 23373.804 23373.804 265.70767 265.70767 29000 -8075.7673 -8075.7673 -8155.4036 -8155.4036 308.2007 308.2007 23367.706 23367.706 604.54728 604.54728 Loop time of 19.6895 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.789 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.186 | 19.186 | 19.186 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16629 | 0.16629 | 0.16629 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27333 | 0.27333 | 0.27333 | 0.0 | 1.39 Other | | 0.06365 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333266 ave 333266 max 333266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333266 Ave neighs/atom = 166.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810288626395, Press = -1.60916998718305 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8075.7673 -8075.7673 -8155.4036 -8155.4036 308.2007 308.2007 23367.706 23367.706 604.54728 604.54728 30000 -8078.8761 -8078.8761 -8160.4185 -8160.4185 315.57758 315.57758 23372.611 23372.611 309.26085 309.26085 Loop time of 21.4664 on 1 procs for 1000 steps with 2000 atoms Performance: 4.025 ns/day, 5.963 hours/ns, 46.584 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.113 | 21.113 | 21.113 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065571 | 0.065571 | 0.065571 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25448 | 0.25448 | 0.25448 | 0.0 | 1.19 Other | | 0.03365 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333306 ave 333306 max 333306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333306 Ave neighs/atom = 166.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788715457447, Press = -3.34760425515569 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8078.8761 -8078.8761 -8160.4185 -8160.4185 315.57758 315.57758 23372.611 23372.611 309.26085 309.26085 31000 -8079.2537 -8079.2537 -8160.4788 -8160.4788 314.34963 314.34963 23414.251 23414.251 -2368.1118 -2368.1118 Loop time of 21.1089 on 1 procs for 1000 steps with 2000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.373 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.618 | 20.618 | 20.618 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30273 | 0.30273 | 0.30273 | 0.0 | 1.43 Other | | 0.05768 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333610 ave 333610 max 333610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333610 Ave neighs/atom = 166.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791983121756, Press = -2.57178930556634 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (minin/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8068.8294 -8068.8294 -8153.9885 -8153.9885 329.57432 329.57432 23406.258 23406.258 -1397.9617 -1397.9617 32000 -8066.9115 -8066.9115 -8152.4343 -8152.4343 330.98195 330.98195 23383.679 23383.679 548.31648 548.31648 Loop time of 20.364 on 1 procs for 1000 steps with 2000 atoms Performance: 4.243 ns/day, 5.657 hours/ns, 49.106 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.883 | 19.883 | 19.883 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.81 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24167 | 0.24167 | 0.24167 | 0.0 | 1.19 Other | | 0.0735 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333068 ave 333068 max 333068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333068 Ave neighs/atom = 166.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466234464927, Press = 3.09881138273851 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8066.9115 -8066.9115 -8152.4343 -8152.4343 330.98195 330.98195 23383.679 23383.679 548.31648 548.31648 33000 -8064.8198 -8064.8198 -8152.2368 -8152.2368 338.31285 338.31285 23385.92 23385.92 807.21585 807.21585 Loop time of 19.9194 on 1 procs for 1000 steps with 2000 atoms Performance: 4.337 ns/day, 5.533 hours/ns, 50.202 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19548 | 0.19548 | 0.19548 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.75 Other | | 0.03323 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332962 ave 332962 max 332962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332962 Ave neighs/atom = 166.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450314143047, Press = -0.853525272449045 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8064.8198 -8064.8198 -8152.2368 -8152.2368 338.31285 338.31285 23385.92 23385.92 807.21585 807.21585 34000 -8068.1774 -8068.1774 -8154.4145 -8154.4145 333.74624 333.74624 23382.518 23382.518 606.82451 606.82451 Loop time of 19.5247 on 1 procs for 1000 steps with 2000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.217 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.186 | 19.186 | 19.186 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055374 | 0.055374 | 0.055374 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21017 | 0.21017 | 0.21017 | 0.0 | 1.08 Other | | 0.07339 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332924 ave 332924 max 332924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332924 Ave neighs/atom = 166.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497740628994, Press = 1.44231240128237 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8068.1774 -8068.1774 -8154.4145 -8154.4145 333.74624 333.74624 23382.518 23382.518 606.82451 606.82451 35000 -8069.1459 -8069.1459 -8154.862 -8154.862 331.72987 331.72987 23365.598 23365.598 1561.195 1561.195 Loop time of 20.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.312 ns/day, 5.566 hours/ns, 49.902 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.719 | 19.719 | 19.719 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075212 | 0.075212 | 0.075212 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21151 | 0.21151 | 0.21151 | 0.0 | 1.06 Other | | 0.03333 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333156 ave 333156 max 333156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333156 Ave neighs/atom = 166.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.541824532078, Press = -0.161103653973197 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8069.1459 -8069.1459 -8154.862 -8154.862 331.72987 331.72987 23365.598 23365.598 1561.195 1561.195 36000 -8066.861 -8066.861 -8153.4413 -8153.4413 335.07469 335.07469 23435.459 23435.459 -3137.3683 -3137.3683 Loop time of 20.4216 on 1 procs for 1000 steps with 2000 atoms Performance: 4.231 ns/day, 5.673 hours/ns, 48.968 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.942 | 19.942 | 19.942 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34038 | 0.34038 | 0.34038 | 0.0 | 1.67 Other | | 0.0132 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333108 ave 333108 max 333108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333108 Ave neighs/atom = 166.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.565441058098, Press = 0.561063757185583 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8066.861 -8066.861 -8153.4413 -8153.4413 335.07469 335.07469 23435.459 23435.459 -3137.3683 -3137.3683 37000 -8066.5028 -8066.5028 -8151.3464 -8151.3464 328.35353 328.35353 23355.573 23355.573 2137.169 2137.169 Loop time of 23.2857 on 1 procs for 1000 steps with 2000 atoms Performance: 3.710 ns/day, 6.468 hours/ns, 42.945 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.816 | 22.816 | 22.816 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095442 | 0.095442 | 0.095442 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33067 | 0.33067 | 0.33067 | 0.0 | 1.42 Other | | 0.04329 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332824 ave 332824 max 332824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332824 Ave neighs/atom = 166.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498022577019, Press = -0.557083812621169 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8066.5028 -8066.5028 -8151.3464 -8151.3464 328.35353 328.35353 23355.573 23355.573 2137.169 2137.169 38000 -8067.3207 -8067.3207 -8155.3143 -8155.3143 340.5444 340.5444 23418.879 23418.879 -2171.949 -2171.949 Loop time of 23.3678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.491 hours/ns, 42.794 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.874 | 22.874 | 22.874 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16735 | 0.16735 | 0.16735 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26247 | 0.26247 | 0.26247 | 0.0 | 1.12 Other | | 0.06442 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333136 ave 333136 max 333136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333136 Ave neighs/atom = 166.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.514820884921, Press = 0.287602644186774 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8067.3207 -8067.3207 -8155.3143 -8155.3143 340.5444 340.5444 23418.879 23418.879 -2171.949 -2171.949 39000 -8072.3569 -8072.3569 -8156.9462 -8156.9462 327.36937 327.36937 23360.171 23360.171 1504.0217 1504.0217 Loop time of 23.7352 on 1 procs for 1000 steps with 2000 atoms Performance: 3.640 ns/day, 6.593 hours/ns, 42.132 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.281 | 23.281 | 23.281 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.70 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24373 | 0.24373 | 0.24373 | 0.0 | 1.03 Other | | 0.0438 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332998 ave 332998 max 332998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332998 Ave neighs/atom = 166.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401919290636, Press = 0.108460204275306 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8072.3569 -8072.3569 -8156.9462 -8156.9462 327.36937 327.36937 23360.171 23360.171 1504.0217 1504.0217 40000 -8068.5283 -8068.5283 -8156.5339 -8156.5339 340.59066 340.59066 23397.441 23397.441 -836.37261 -836.37261 Loop time of 23.9003 on 1 procs for 1000 steps with 2000 atoms Performance: 3.615 ns/day, 6.639 hours/ns, 41.840 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.46 | 23.46 | 23.46 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09764 | 0.09764 | 0.09764 | 0.0 | 0.41 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.3289 | 0.3289 | 0.3289 | 0.0 | 1.38 Other | | 0.01406 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333462 ave 333462 max 333462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333462 Ave neighs/atom = 166.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379525479089, Press = 0.0263563338883768 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8068.5283 -8068.5283 -8156.5339 -8156.5339 340.59066 340.59066 23397.441 23397.441 -836.37261 -836.37261 41000 -8068.6128 -8068.6128 -8154.91 -8154.91 333.97878 333.97878 23389.709 23389.709 -543.55404 -543.55404 Loop time of 23.2995 on 1 procs for 1000 steps with 2000 atoms Performance: 3.708 ns/day, 6.472 hours/ns, 42.919 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.773 | 22.773 | 22.773 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31533 | 0.31533 | 0.31533 | 0.0 | 1.35 Other | | 0.0944 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333058 ave 333058 max 333058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333058 Ave neighs/atom = 166.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360717182572, Press = -0.0366277948209842 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8068.6128 -8068.6128 -8154.91 -8154.91 333.97878 333.97878 23389.709 23389.709 -543.55404 -543.55404 42000 -8063.2053 -8063.2053 -8150.5658 -8150.5658 338.09426 338.09426 23395.03 23395.03 -353.67202 -353.67202 Loop time of 23.1793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.727 ns/day, 6.439 hours/ns, 43.142 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.65 | 22.65 | 22.65 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18993 | 0.18993 | 0.18993 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32515 | 0.32515 | 0.32515 | 0.0 | 1.40 Other | | 0.01403 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333042 ave 333042 max 333042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333042 Ave neighs/atom = 166.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433684187022, Press = -0.383900510220418 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8063.2053 -8063.2053 -8150.5658 -8150.5658 338.09426 338.09426 23395.03 23395.03 -353.67202 -353.67202 43000 -8067.1872 -8067.1872 -8155.7691 -8155.7691 342.82113 342.82113 23376.766 23376.766 644.05878 644.05878 Loop time of 22.4355 on 1 procs for 1000 steps with 2000 atoms Performance: 3.851 ns/day, 6.232 hours/ns, 44.572 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.961 | 21.961 | 21.961 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09087 | 0.09087 | 0.09087 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34003 | 0.34003 | 0.34003 | 0.0 | 1.52 Other | | 0.04338 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332770 ave 332770 max 332770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332770 Ave neighs/atom = 166.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454050064223, Press = 0.328437473509692 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8067.1872 -8067.1872 -8155.7691 -8155.7691 342.82113 342.82113 23376.766 23376.766 644.05878 644.05878 44000 -8066.9962 -8066.9962 -8153.981 -8153.981 336.64051 336.64051 23408.316 23408.316 -1452.0136 -1452.0136 Loop time of 22.4403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.850 ns/day, 6.233 hours/ns, 44.563 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.847 | 21.847 | 21.847 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18592 | 0.18592 | 0.18592 | 0.0 | 0.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.35374 | 0.35374 | 0.35374 | 0.0 | 1.58 Other | | 0.05366 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333254 ave 333254 max 333254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333254 Ave neighs/atom = 166.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528627183684, Press = -0.645662329680892 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8066.9962 -8066.9962 -8153.981 -8153.981 336.64051 336.64051 23408.316 23408.316 -1452.0136 -1452.0136 45000 -8066.1068 -8066.1068 -8152.9681 -8152.9681 336.16229 336.16229 23340.21 23340.21 3359.9027 3359.9027 Loop time of 21.4679 on 1 procs for 1000 steps with 2000 atoms Performance: 4.025 ns/day, 5.963 hours/ns, 46.581 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.009 | 21.009 | 21.009 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085177 | 0.085177 | 0.085177 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34005 | 0.34005 | 0.34005 | 0.0 | 1.58 Other | | 0.03334 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333088 ave 333088 max 333088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333088 Ave neighs/atom = 166.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459647594766, Press = 1.15829331142901 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8066.1068 -8066.1068 -8152.9681 -8152.9681 336.16229 336.16229 23340.21 23340.21 3359.9027 3359.9027 46000 -8071.097 -8071.097 -8154.9635 -8154.9635 324.57201 324.57201 23438.479 23438.479 -3920.3495 -3920.3495 Loop time of 20.3938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.237 ns/day, 5.665 hours/ns, 49.034 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.714 | 19.714 | 19.714 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20567 | 0.20567 | 0.20567 | 0.0 | 1.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41086 | 0.41086 | 0.41086 | 0.0 | 2.01 Other | | 0.06339 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333164 ave 333164 max 333164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333164 Ave neighs/atom = 166.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416234668754, Press = -1.18977904210922 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8071.097 -8071.097 -8154.9635 -8154.9635 324.57201 324.57201 23438.479 23438.479 -3920.3495 -3920.3495 47000 -8064.5429 -8064.5429 -8151.5973 -8151.5973 336.90934 336.90934 23365.462 23365.462 1483.9203 1483.9203 Loop time of 20.0953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.300 ns/day, 5.582 hours/ns, 49.763 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.756 | 19.756 | 19.756 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075984 | 0.075984 | 0.075984 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23012 | 0.23012 | 0.23012 | 0.0 | 1.15 Other | | 0.03351 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332912 ave 332912 max 332912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332912 Ave neighs/atom = 166.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376994423604, Press = 0.435571419970223 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8064.5429 -8064.5429 -8151.5973 -8151.5973 336.90934 336.90934 23365.462 23365.462 1483.9203 1483.9203 48000 -8070.8163 -8070.8163 -8155.3217 -8155.3217 327.04475 327.04475 23387.895 23387.895 -370.01103 -370.01103 Loop time of 20.4231 on 1 procs for 1000 steps with 2000 atoms Performance: 4.230 ns/day, 5.673 hours/ns, 48.964 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.005 | 20.005 | 20.005 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14206 | 0.14206 | 0.14206 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26223 | 0.26223 | 0.26223 | 0.0 | 1.28 Other | | 0.01341 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333202 ave 333202 max 333202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333202 Ave neighs/atom = 166.601 Neighbor list builds = 0 Dangerous builds = 0 23388.1337495432 LAMMPS calculation completed 5924 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8090.2094 -8090.2094 -8165.0438 -8165.0438 289.61696 289.61696 23348.517 23348.517 1140.5877 1140.5877 49000 -8087.9501 -8087.9501 -8166.6999 -8166.6999 304.76993 304.76993 23369.295 23369.295 -416.24648 -416.24648 Loop time of 19.7153 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.476 hours/ns, 50.722 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.232 | 19.232 | 19.232 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35385 | 0.35385 | 0.35385 | 0.0 | 1.79 Other | | 0.01328 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333970 ave 333970 max 333970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333970 Ave neighs/atom = 166.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569996119417, Press = -2.66259868461251 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8087.9501 -8087.9501 -8166.6999 -8166.6999 304.76993 304.76993 23369.295 23369.295 -416.24648 -416.24648 50000 -8093.6491 -8093.6491 -8166.7213 -8166.7213 282.79692 282.79692 23377.95 23377.95 -1126.0877 -1126.0877 Loop time of 19.6343 on 1 procs for 1000 steps with 2000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.931 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.169 | 19.169 | 19.169 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29112 | 0.29112 | 0.29112 | 0.0 | 1.48 Other | | 0.05352 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334032 ave 334032 max 334032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334032 Ave neighs/atom = 167.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.536667946101, Press = -2.58606161815945 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8093.6491 -8093.6491 -8166.7213 -8166.7213 282.79692 282.79692 23377.95 23377.95 -1126.0877 -1126.0877 51000 -8087.2852 -8087.2852 -8163.6386 -8163.6386 295.49566 295.49566 23470.361 23470.361 -6715.1245 -6715.1245 Loop time of 19.4712 on 1 procs for 1000 steps with 2000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.358 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20674 | 0.20674 | 0.20674 | 0.0 | 1.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34192 | 0.34192 | 0.34192 | 0.0 | 1.76 Other | | 0.05367 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333972 ave 333972 max 333972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333972 Ave neighs/atom = 166.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.529554496959, Press = -1.89811595205152 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8087.2852 -8087.2852 -8163.6386 -8163.6386 295.49566 295.49566 23470.361 23470.361 -6715.1245 -6715.1245 52000 -8087.7541 -8087.7541 -8164.1429 -8164.1429 295.63254 295.63254 23388.723 23388.723 -1644.9463 -1644.9463 Loop time of 19.4721 on 1 procs for 1000 steps with 2000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.355 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19582 | 0.19582 | 0.19582 | 0.0 | 1.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26196 | 0.26196 | 0.26196 | 0.0 | 1.35 Other | | 0.01325 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333214 ave 333214 max 333214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333214 Ave neighs/atom = 166.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.543954718608, Press = 0.648636725162983 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8087.7541 -8087.7541 -8164.1429 -8164.1429 295.63254 295.63254 23388.723 23388.723 -1644.9463 -1644.9463 53000 -8088.0363 -8088.0363 -8163.4495 -8163.4495 291.85718 291.85718 23356.597 23356.597 644.42272 644.42272 Loop time of 18.8171 on 1 procs for 1000 steps with 2000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.143 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.396 | 18.396 | 18.396 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25157 | 0.25157 | 0.25157 | 0.0 | 1.34 Other | | 0.05353 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333696 ave 333696 max 333696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333696 Ave neighs/atom = 166.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.626508264068, Press = 0.450515989997205 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8088.0363 -8088.0363 -8163.4495 -8163.4495 291.85718 291.85718 23356.597 23356.597 644.42272 644.42272 54000 -8089.7409 -8089.7409 -8165.5018 -8165.5018 293.20262 293.20262 23343.418 23343.418 1456.5498 1456.5498 Loop time of 17.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 5.025 ns/day, 4.776 hours/ns, 58.159 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.727 | 16.727 | 16.727 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 0.82 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25252 | 0.25252 | 0.25252 | 0.0 | 1.47 Other | | 0.0735 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333838 ave 333838 max 333838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333838 Ave neighs/atom = 166.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.670034329443, Press = -0.00999842789443381 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8089.7409 -8089.7409 -8165.5018 -8165.5018 293.20262 293.20262 23343.418 23343.418 1456.5498 1456.5498 55000 -8088.3286 -8088.3286 -8164.9692 -8164.9692 296.60723 296.60723 23337.205 23337.205 1818.4101 1818.4101 Loop time of 17.6645 on 1 procs for 1000 steps with 2000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.611 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.286 | 17.286 | 17.286 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11597 | 0.11597 | 0.11597 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24891 | 0.24891 | 0.24891 | 0.0 | 1.41 Other | | 0.01353 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 166.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731987455331, Press = -0.915726114632406 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8088.3286 -8088.3286 -8164.9692 -8164.9692 296.60723 296.60723 23337.205 23337.205 1818.4101 1818.4101 56000 -8088.0226 -8088.0226 -8164.5071 -8164.5071 296.00322 296.00322 23346.593 23346.593 1445.158 1445.158 Loop time of 16.0968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.368 ns/day, 4.471 hours/ns, 62.124 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.695 | 15.695 | 15.695 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.72 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.23293 | 0.23293 | 0.23293 | 0.0 | 1.45 Other | | 0.0536 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333990 ave 333990 max 333990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333990 Ave neighs/atom = 166.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74931826355, Press = -0.865509504754776 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.0226 -8088.0226 -8164.5071 -8164.5071 296.00322 296.00322 23346.593 23346.593 1445.158 1445.158 57000 -8092.0857 -8092.0857 -8167.6513 -8167.6513 292.44679 292.44679 23357.565 23357.565 316.76413 316.76413 Loop time of 15.9332 on 1 procs for 1000 steps with 2000 atoms Performance: 5.423 ns/day, 4.426 hours/ns, 62.762 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.602 | 15.602 | 15.602 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09701 | 0.09701 | 0.09701 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20101 | 0.20101 | 0.20101 | 0.0 | 1.26 Other | | 0.03319 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334002 ave 334002 max 334002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334002 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.734081339588, Press = -1.41879558806344 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8092.0857 -8092.0857 -8167.6513 -8167.6513 292.44679 292.44679 23357.565 23357.565 316.76413 316.76413 58000 -8088.6211 -8088.6211 -8163.5236 -8163.5236 289.8801 289.8801 23362.555 23362.555 128.37333 128.37333 Loop time of 16.2819 on 1 procs for 1000 steps with 2000 atoms Performance: 5.307 ns/day, 4.523 hours/ns, 61.418 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.923 | 15.923 | 15.923 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055357 | 0.055357 | 0.055357 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24996 | 0.24996 | 0.24996 | 0.0 | 1.54 Other | | 0.05375 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333966 ave 333966 max 333966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333966 Ave neighs/atom = 166.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755886048735, Press = -1.22288296489349 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8088.6211 -8088.6211 -8163.5236 -8163.5236 289.8801 289.8801 23362.555 23362.555 128.37333 128.37333 59000 -8086.3572 -8086.3572 -8163.1057 -8163.1057 297.02451 297.02451 23369.864 23369.864 -427.56307 -427.56307 Loop time of 16.8147 on 1 procs for 1000 steps with 2000 atoms Performance: 5.138 ns/day, 4.671 hours/ns, 59.472 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.517 | 16.517 | 16.517 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16573 | 0.16573 | 0.16573 | 0.0 | 0.99 Other | | 0.01437 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333788 ave 333788 max 333788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333788 Ave neighs/atom = 166.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809716339209, Press = -1.25763767742419 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8086.3572 -8086.3572 -8163.1057 -8163.1057 297.02451 297.02451 23369.864 23369.864 -427.56307 -427.56307 60000 -8087.5307 -8087.5307 -8163.3654 -8163.3654 293.48789 293.48789 23372.237 23372.237 -398.61726 -398.61726 Loop time of 16.7541 on 1 procs for 1000 steps with 2000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.687 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.443 | 16.443 | 16.443 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076117 | 0.076117 | 0.076117 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22127 | 0.22127 | 0.22127 | 0.0 | 1.32 Other | | 0.01368 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333726 ave 333726 max 333726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333726 Ave neighs/atom = 166.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804602971821, Press = -1.17048297409366 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8087.5307 -8087.5307 -8163.3654 -8163.3654 293.48789 293.48789 23372.237 23372.237 -398.61726 -398.61726 61000 -8092.5199 -8092.5199 -8167.3756 -8167.3756 289.69949 289.69949 23356.97 23356.97 -130.3074 -130.3074 Loop time of 16.4816 on 1 procs for 1000 steps with 2000 atoms Performance: 5.242 ns/day, 4.578 hours/ns, 60.674 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.059 | 16.059 | 16.059 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086488 | 0.086488 | 0.086488 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32212 | 0.32212 | 0.32212 | 0.0 | 1.95 Other | | 0.01352 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333788 ave 333788 max 333788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333788 Ave neighs/atom = 166.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780902911078, Press = -0.647227687702285 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8092.5199 -8092.5199 -8167.3756 -8167.3756 289.69949 289.69949 23356.97 23356.97 -130.3074 -130.3074 62000 -8088.2863 -8088.2863 -8166.2013 -8166.2013 301.53929 301.53929 23353.897 23353.897 567.31638 567.31638 Loop time of 15.6977 on 1 procs for 1000 steps with 2000 atoms Performance: 5.504 ns/day, 4.360 hours/ns, 63.704 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.276 | 15.276 | 15.276 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076624 | 0.076624 | 0.076624 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 1.60 Other | | 0.09396 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333948 ave 333948 max 333948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333948 Ave neighs/atom = 166.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.745223843516, Press = 0.069490346322708 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8088.2863 -8088.2863 -8166.2013 -8166.2013 301.53929 301.53929 23353.897 23353.897 567.31638 567.31638 63000 -8093.0366 -8093.0366 -8168.5026 -8168.5026 292.06119 292.06119 23319.208 23319.208 2701.2793 2701.2793 Loop time of 14.9097 on 1 procs for 1000 steps with 2000 atoms Performance: 5.795 ns/day, 4.142 hours/ns, 67.070 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.631 | 14.631 | 14.631 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055595 | 0.055595 | 0.055595 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19016 | 0.19016 | 0.19016 | 0.0 | 1.28 Other | | 0.03336 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333942 ave 333942 max 333942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333942 Ave neighs/atom = 166.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.721130083576, Press = 0.253933675068765 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8093.0366 -8093.0366 -8168.5026 -8168.5026 292.06119 292.06119 23319.208 23319.208 2701.2793 2701.2793 64000 -8088.9303 -8088.9303 -8163.6293 -8163.6293 289.09291 289.09291 23309.735 23309.735 3837.0458 3837.0458 Loop time of 15.0147 on 1 procs for 1000 steps with 2000 atoms Performance: 5.754 ns/day, 4.171 hours/ns, 66.601 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.695 | 14.695 | 14.695 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095485 | 0.095485 | 0.095485 | 0.0 | 0.64 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.19036 | 0.19036 | 0.19036 | 0.0 | 1.27 Other | | 0.0335 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334250 ave 334250 max 334250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334250 Ave neighs/atom = 167.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.690132274031, Press = -0.442009520166751 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8088.9303 -8088.9303 -8163.6293 -8163.6293 289.09291 289.09291 23309.735 23309.735 3837.0458 3837.0458 65000 -8087.9526 -8087.9526 -8163.332 -8163.332 291.72608 291.72608 23334.318 23334.318 2288.6295 2288.6295 Loop time of 13.6837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.314 ns/day, 3.801 hours/ns, 73.080 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096045 | 0.096045 | 0.096045 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23094 | 0.23094 | 0.23094 | 0.0 | 1.69 Other | | 0.01316 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334030 ave 334030 max 334030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334030 Ave neighs/atom = 167.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.726557692838, Press = -1.002314620347 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8087.9526 -8087.9526 -8163.332 -8163.332 291.72608 291.72608 23334.318 23334.318 2288.6295 2288.6295 66000 -8088.7738 -8088.7738 -8163.3177 -8163.3177 288.49252 288.49252 23344.18 23344.18 1359.5577 1359.5577 Loop time of 14.4444 on 1 procs for 1000 steps with 2000 atoms Performance: 5.982 ns/day, 4.012 hours/ns, 69.231 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065438 | 0.065438 | 0.065438 | 0.0 | 0.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23354 | 0.23354 | 0.23354 | 0.0 | 1.62 Other | | 0.01326 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333922 ave 333922 max 333922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333922 Ave neighs/atom = 166.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731354105975, Press = -1.62738104439739 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8088.7738 -8088.7738 -8163.3177 -8163.3177 288.49252 288.49252 23344.18 23344.18 1359.5577 1359.5577 67000 -8087.6289 -8087.6289 -8164.7028 -8164.7028 298.28388 298.28388 23371.542 23371.542 -343.36451 -343.36451 Loop time of 14.3197 on 1 procs for 1000 steps with 2000 atoms Performance: 6.034 ns/day, 3.978 hours/ns, 69.834 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.045 | 14.045 | 14.045 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056097 | 0.056097 | 0.056097 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20523 | 0.20523 | 0.20523 | 0.0 | 1.43 Other | | 0.01326 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.726861705765, Press = -1.3365115830791 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8087.6289 -8087.6289 -8164.7028 -8164.7028 298.28388 298.28388 23371.542 23371.542 -343.36451 -343.36451 68000 -8091.4428 -8091.4428 -8164.8949 -8164.8949 284.2674 284.2674 23371.28 23371.28 -596.83925 -596.83925 Loop time of 14.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 6.080 ns/day, 3.948 hours/ns, 70.366 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.839 | 13.839 | 13.839 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076253 | 0.076253 | 0.076253 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 1.85 Other | | 0.03349 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333772 ave 333772 max 333772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333772 Ave neighs/atom = 166.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.691714543574, Press = -1.14209376903011 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8091.4428 -8091.4428 -8164.8949 -8164.8949 284.2674 284.2674 23371.28 23371.28 -596.83925 -596.83925 69000 -8088.4003 -8088.4003 -8164.8796 -8164.8796 295.98314 295.98314 23394.728 23394.728 -1894.5695 -1894.5695 Loop time of 15.1482 on 1 procs for 1000 steps with 2000 atoms Performance: 5.704 ns/day, 4.208 hours/ns, 66.014 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.653 | 14.653 | 14.653 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095884 | 0.095884 | 0.095884 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26579 | 0.26579 | 0.26579 | 0.0 | 1.75 Other | | 0.1335 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333864 ave 333864 max 333864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333864 Ave neighs/atom = 166.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665228585204, Press = -0.406218118173138 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8088.4003 -8088.4003 -8164.8796 -8164.8796 295.98314 295.98314 23394.728 23394.728 -1894.5695 -1894.5695 70000 -8088.5849 -8088.5849 -8164.4481 -8164.4481 293.59869 293.59869 23394.432 23394.432 -2053.6349 -2053.6349 Loop time of 14.0376 on 1 procs for 1000 steps with 2000 atoms Performance: 6.155 ns/day, 3.899 hours/ns, 71.237 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.653 | 13.653 | 13.653 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078398 | 0.078398 | 0.078398 | 0.0 | 0.56 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.29197 | 0.29197 | 0.29197 | 0.0 | 2.08 Other | | 0.01442 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333636 ave 333636 max 333636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333636 Ave neighs/atom = 166.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.659326688262, Press = 0.250822630292893 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8088.5849 -8088.5849 -8164.4481 -8164.4481 293.59869 293.59869 23394.432 23394.432 -2053.6349 -2053.6349 71000 -8091.1853 -8091.1853 -8168.5933 -8168.5933 299.57682 299.57682 23369.309 23369.309 -508.92148 -508.92148 Loop time of 14.5635 on 1 procs for 1000 steps with 2000 atoms Performance: 5.933 ns/day, 4.045 hours/ns, 68.665 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.21 | 14.21 | 14.21 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096612 | 0.096612 | 0.096612 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19129 | 0.19129 | 0.19129 | 0.0 | 1.31 Other | | 0.06517 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333684 ave 333684 max 333684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333684 Ave neighs/atom = 166.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.641021748095, Press = 0.588050169180525 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8091.1853 -8091.1853 -8168.5933 -8168.5933 299.57682 299.57682 23369.309 23369.309 -508.92148 -508.92148 72000 -8086.9869 -8086.9869 -8164.9048 -8164.9048 301.55033 301.55033 23357.025 23357.025 468.47283 468.47283 Loop time of 14.3372 on 1 procs for 1000 steps with 2000 atoms Performance: 6.026 ns/day, 3.983 hours/ns, 69.749 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 1.03 Other | | 0.03378 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.62457901965, Press = -0.202959573407808 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8086.9869 -8086.9869 -8164.9048 -8164.9048 301.55033 301.55033 23357.025 23357.025 468.47283 468.47283 73000 -8091.7013 -8091.7013 -8166.9126 -8166.9126 291.07553 291.07553 23325.317 23325.317 2738.3591 2738.3591 Loop time of 15.0382 on 1 procs for 1000 steps with 2000 atoms Performance: 5.745 ns/day, 4.177 hours/ns, 66.497 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.622 | 14.622 | 14.622 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29557 | 0.29557 | 0.29557 | 0.0 | 1.97 Other | | 0.01395 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333858 ave 333858 max 333858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333858 Ave neighs/atom = 166.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.606758341162, Press = -0.33855976365221 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8091.7013 -8091.7013 -8166.9126 -8166.9126 291.07553 291.07553 23325.317 23325.317 2738.3591 2738.3591 74000 -8088.5734 -8088.5734 -8163.8129 -8163.8129 291.18474 291.18474 23334.182 23334.182 2267.5909 2267.5909 Loop time of 14.7277 on 1 procs for 1000 steps with 2000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.899 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.487 | 14.487 | 14.487 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059007 | 0.059007 | 0.059007 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 1.13 Other | | 0.01478 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334172 ave 334172 max 334172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334172 Ave neighs/atom = 167.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.592442660875, Press = -0.885730271653733 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8088.5734 -8088.5734 -8163.8129 -8163.8129 291.18474 291.18474 23334.182 23334.182 2267.5909 2267.5909 75000 -8089.5451 -8089.5451 -8165.5894 -8165.5894 294.29908 294.29908 23346.711 23346.711 1391.895 1391.895 Loop time of 14.689 on 1 procs for 1000 steps with 2000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.078 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.382 | 14.382 | 14.382 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098497 | 0.098497 | 0.098497 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15401 | 0.15401 | 0.15401 | 0.0 | 1.05 Other | | 0.05458 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334018 ave 334018 max 334018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334018 Ave neighs/atom = 167.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.583226269932, Press = -1.55485858911512 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8089.5451 -8089.5451 -8165.5894 -8165.5894 294.29908 294.29908 23346.711 23346.711 1391.895 1391.895 76000 -8088.6335 -8088.6335 -8164.2235 -8164.2235 292.54105 292.54105 23364.405 23364.405 370.30655 370.30655 Loop time of 18.1506 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.095 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.689 | 17.689 | 17.689 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12946 | 0.12946 | 0.12946 | 0.0 | 0.71 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.2766 | 0.2766 | 0.2766 | 0.0 | 1.52 Other | | 0.05513 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.60074846551, Press = -1.22771369224196 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8088.6335 -8088.6335 -8164.2235 -8164.2235 292.54105 292.54105 23364.405 23364.405 370.30655 370.30655 77000 -8085.2683 -8085.2683 -8162.9326 -8162.9326 300.56893 300.56893 23380.498 23380.498 -700.01947 -700.01947 Loop time of 17.601 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.815 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.354 | 17.354 | 17.354 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.64 Other | | 0.01418 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333958 ave 333958 max 333958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333958 Ave neighs/atom = 166.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.617932828597, Press = -0.96783304660803 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8085.2683 -8085.2683 -8162.9326 -8162.9326 300.56893 300.56893 23380.498 23380.498 -700.01947 -700.01947 78000 -8089.6618 -8089.6618 -8166.6414 -8166.6414 297.91895 297.91895 23380.828 23380.828 -1075.3702 -1075.3702 Loop time of 17.0774 on 1 procs for 1000 steps with 2000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.557 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.67 | 16.67 | 16.67 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27195 | 0.27195 | 0.27195 | 0.0 | 1.59 Other | | 0.0355 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333694 ave 333694 max 333694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333694 Ave neighs/atom = 166.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.64452176425, Press = -0.519462470591492 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8089.6618 -8089.6618 -8166.6414 -8166.6414 297.91895 297.91895 23380.828 23380.828 -1075.3702 -1075.3702 79000 -8091.141 -8091.141 -8166.2392 -8166.2392 290.6376 290.6376 23370.78 23370.78 -511.2736 -511.2736 Loop time of 16.3303 on 1 procs for 1000 steps with 2000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.236 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.965 | 15.965 | 15.965 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077556 | 0.077556 | 0.077556 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25381 | 0.25381 | 0.25381 | 0.0 | 1.55 Other | | 0.03395 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334026 ave 334026 max 334026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334026 Ave neighs/atom = 167.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.67436853041, Press = -0.185386650188125 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8091.141 -8091.141 -8166.2392 -8166.2392 290.6376 290.6376 23370.78 23370.78 -511.2736 -511.2736 80000 -8087.8237 -8087.8237 -8163.4952 -8163.4952 292.85653 292.85653 23367.246 23367.246 24.948964 24.948964 Loop time of 16.7695 on 1 procs for 1000 steps with 2000 atoms Performance: 5.152 ns/day, 4.658 hours/ns, 59.632 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.386 | 16.386 | 16.386 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097822 | 0.097822 | 0.097822 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25156 | 0.25156 | 0.25156 | 0.0 | 1.50 Other | | 0.03394 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333960 ave 333960 max 333960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333960 Ave neighs/atom = 166.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.65638685984, Press = -0.0560359001403487 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8087.8237 -8087.8237 -8163.4952 -8163.4952 292.85653 292.85653 23367.246 23367.246 24.948964 24.948964 81000 -8093.4288 -8093.4288 -8168.006 -8168.006 288.62152 288.62152 23315.472 23315.472 3137.0813 3137.0813 Loop time of 15.4421 on 1 procs for 1000 steps with 2000 atoms Performance: 5.595 ns/day, 4.289 hours/ns, 64.758 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14814 | 0.14814 | 0.14814 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.98 Other | | 0.03408 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333804 ave 333804 max 333804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333804 Ave neighs/atom = 166.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.638033076666, Press = 0.560118751944575 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8093.4288 -8093.4288 -8168.006 -8168.006 288.62152 288.62152 23315.472 23315.472 3137.0813 3137.0813 82000 -8089.0628 -8089.0628 -8163.7762 -8163.7762 289.14875 289.14875 23325.681 23325.681 2788.3969 2788.3969 Loop time of 15.6502 on 1 procs for 1000 steps with 2000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.897 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.244 | 15.244 | 15.244 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098294 | 0.098294 | 0.098294 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25294 | 0.25294 | 0.25294 | 0.0 | 1.62 Other | | 0.05477 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334268 ave 334268 max 334268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334268 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.629467508581, Press = -0.600736524196815 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8089.0628 -8089.0628 -8163.7762 -8163.7762 289.14875 289.14875 23325.681 23325.681 2788.3969 2788.3969 83000 -8086.4297 -8086.4297 -8166.0928 -8166.0928 308.30407 308.30407 23346.507 23346.507 1220.1936 1220.1936 Loop time of 15.9956 on 1 procs for 1000 steps with 2000 atoms Performance: 5.401 ns/day, 4.443 hours/ns, 62.517 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.569 | 15.569 | 15.569 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078472 | 0.078472 | 0.078472 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31372 | 0.31372 | 0.31372 | 0.0 | 1.96 Other | | 0.03461 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334044 ave 334044 max 334044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334044 Ave neighs/atom = 167.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.635211235045, Press = -0.585697871827703 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8086.4297 -8086.4297 -8166.0928 -8166.0928 308.30407 308.30407 23346.507 23346.507 1220.1936 1220.1936 84000 -8088.1243 -8088.1243 -8165.0232 -8165.0232 297.60677 297.60677 23364.744 23364.744 37.741276 37.741276 Loop time of 16.5291 on 1 procs for 1000 steps with 2000 atoms Performance: 5.227 ns/day, 4.591 hours/ns, 60.499 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.031 | 16.031 | 16.031 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13824 | 0.13824 | 0.13824 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32568 | 0.32568 | 0.32568 | 0.0 | 1.97 Other | | 0.0345 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334116 ave 334116 max 334116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334116 Ave neighs/atom = 167.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.682224932455, Press = -0.877285046715325 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8088.1243 -8088.1243 -8165.0232 -8165.0232 297.60677 297.60677 23364.744 23364.744 37.741276 37.741276 85000 -8088.8709 -8088.8709 -8165.3333 -8165.3333 295.91714 295.91714 23367.067 23367.067 -131.96144 -131.96144 Loop time of 15.6825 on 1 procs for 1000 steps with 2000 atoms Performance: 5.509 ns/day, 4.356 hours/ns, 63.765 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.346 | 15.346 | 15.346 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058281 | 0.058281 | 0.058281 | 0.0 | 0.37 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26347 | 0.26347 | 0.26347 | 0.0 | 1.68 Other | | 0.01427 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.696309144699, Press = -0.916083161718955 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8088.8709 -8088.8709 -8165.3333 -8165.3333 295.91714 295.91714 23367.067 23367.067 -131.96144 -131.96144 86000 -8087.8537 -8087.8537 -8164.2807 -8164.2807 295.78019 295.78019 23375.849 23375.849 -591.90496 -591.90496 Loop time of 15.1191 on 1 procs for 1000 steps with 2000 atoms Performance: 5.715 ns/day, 4.200 hours/ns, 66.141 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.664 | 14.664 | 14.664 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.3238 | 0.3238 | 0.3238 | 0.0 | 2.14 Other | | 0.02453 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731077313218, Press = -0.873487587520814 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8087.8537 -8087.8537 -8164.2807 -8164.2807 295.78019 295.78019 23375.849 23375.849 -591.90496 -591.90496 87000 -8089.2473 -8089.2473 -8164.2786 -8164.2786 290.37897 290.37897 23369.857 23369.857 166.13982 166.13982 Loop time of 14.786 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.107 hours/ns, 67.632 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.44 | 14.44 | 14.44 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089941 | 0.089941 | 0.089941 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22206 | 0.22206 | 0.22206 | 0.0 | 1.50 Other | | 0.03432 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333782 ave 333782 max 333782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333782 Ave neighs/atom = 166.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732327885802, Press = -0.400074833436992 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8089.2473 -8089.2473 -8164.2786 -8164.2786 290.37897 290.37897 23369.857 23369.857 166.13982 166.13982 88000 -8088.1892 -8088.1892 -8165.0619 -8165.0619 297.50519 297.50519 23370.736 23370.736 -24.576202 -24.576202 Loop time of 13.2856 on 1 procs for 1000 steps with 2000 atoms Performance: 6.503 ns/day, 3.690 hours/ns, 75.269 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.979 | 12.979 | 12.979 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13795 | 0.13795 | 0.13795 | 0.0 | 1.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 1.16 Other | | 0.0148 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333810 ave 333810 max 333810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333810 Ave neighs/atom = 166.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.734764605151, Press = -0.276592106083268 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8088.1892 -8088.1892 -8165.0619 -8165.0619 297.50519 297.50519 23370.736 23370.736 -24.576202 -24.576202 89000 -8086.3665 -8086.3665 -8164.1931 -8164.1931 301.197 301.197 23351.501 23351.501 992.69655 992.69655 Loop time of 13.7864 on 1 procs for 1000 steps with 2000 atoms Performance: 6.267 ns/day, 3.830 hours/ns, 72.536 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.583 | 13.583 | 13.583 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057262 | 0.057262 | 0.057262 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1314 | 0.1314 | 0.1314 | 0.0 | 0.95 Other | | 0.01429 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333814 ave 333814 max 333814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333814 Ave neighs/atom = 166.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730575449935, Press = -0.252545665635446 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8086.3665 -8086.3665 -8164.1931 -8164.1931 301.197 301.197 23351.501 23351.501 992.69655 992.69655 90000 -8088.6701 -8088.6701 -8163.613 -8163.613 290.03697 290.03697 23330.274 23330.274 2625.9378 2625.9378 Loop time of 14.3075 on 1 procs for 1000 steps with 2000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.893 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07829 | 0.07829 | 0.07829 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17321 | 0.17321 | 0.17321 | 0.0 | 1.21 Other | | 0.05424 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333672 ave 333672 max 333672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333672 Ave neighs/atom = 166.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.751059438388, Press = -0.859354743558868 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8088.6701 -8088.6701 -8163.613 -8163.613 290.03697 290.03697 23330.274 23330.274 2625.9378 2625.9378 91000 -8088.2406 -8088.2406 -8164.7645 -8164.7645 296.15532 296.15532 23347.166 23347.166 1424.084 1424.084 Loop time of 12.6236 on 1 procs for 1000 steps with 2000 atoms Performance: 6.844 ns/day, 3.507 hours/ns, 79.217 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.239 | 12.239 | 12.239 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097605 | 0.097605 | 0.097605 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23245 | 0.23245 | 0.23245 | 0.0 | 1.84 Other | | 0.05424 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763079668673, Press = -1.2897792014049 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8088.2406 -8088.2406 -8164.7645 -8164.7645 296.15532 296.15532 23347.166 23347.166 1424.084 1424.084 92000 -8088.5632 -8088.5632 -8163.6234 -8163.6234 290.49092 290.49092 23392.251 23392.251 -1683.1792 -1683.1792 Loop time of 13.4035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.607 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.059 | 13.059 | 13.059 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057746 | 0.057746 | 0.057746 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23281 | 0.23281 | 0.23281 | 0.0 | 1.74 Other | | 0.05404 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 166.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798544864412, Press = -1.54658703418011 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8088.5632 -8088.5632 -8163.6234 -8163.6234 290.49092 290.49092 23392.251 23392.251 -1683.1792 -1683.1792 93000 -8089.0482 -8089.0482 -8167.516 -8167.516 303.67836 303.67836 23397.036 23397.036 -1838.7075 -1838.7075 Loop time of 14.0975 on 1 procs for 1000 steps with 2000 atoms Performance: 6.129 ns/day, 3.916 hours/ns, 70.934 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.787 | 13.787 | 13.787 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17537 | 0.17537 | 0.17537 | 0.0 | 1.24 Other | | 0.01481 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333610 ave 333610 max 333610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333610 Ave neighs/atom = 166.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810658376646, Press = -0.799939757200107 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8089.0482 -8089.0482 -8167.516 -8167.516 303.67836 303.67836 23397.036 23397.036 -1838.7075 -1838.7075 94000 -8087.2965 -8087.2965 -8161.5213 -8161.5213 287.25751 287.25751 23390.926 23390.926 -1289.6967 -1289.6967 Loop time of 14.1677 on 1 procs for 1000 steps with 2000 atoms Performance: 6.098 ns/day, 3.935 hours/ns, 70.583 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15875 | 0.15875 | 0.15875 | 0.0 | 1.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20369 | 0.20369 | 0.20369 | 0.0 | 1.44 Other | | 0.09473 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333968 ave 333968 max 333968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333968 Ave neighs/atom = 166.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848562521816, Press = 0.00409994462017043 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8087.2965 -8087.2965 -8161.5213 -8161.5213 287.25751 287.25751 23390.926 23390.926 -1289.6967 -1289.6967 95000 -8088.7292 -8088.7292 -8165.3485 -8165.3485 296.52484 296.52484 23372.003 23372.003 -231.28702 -231.28702 Loop time of 14.0402 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.224 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.672 | 13.672 | 13.672 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079278 | 0.079278 | 0.079278 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26465 | 0.26465 | 0.26465 | 0.0 | 1.88 Other | | 0.02453 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333406 ave 333406 max 333406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333406 Ave neighs/atom = 166.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8525531776, Press = 0.312927692102827 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8088.7292 -8088.7292 -8165.3485 -8165.3485 296.52484 296.52484 23372.003 23372.003 -231.28702 -231.28702 96000 -8088.1508 -8088.1508 -8162.4282 -8162.4282 287.46133 287.46133 23361.603 23361.603 412.0773 412.0773 Loop time of 13.0862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.602 ns/day, 3.635 hours/ns, 76.416 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039261 | 0.039261 | 0.039261 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25526 | 0.25526 | 0.25526 | 0.0 | 1.95 Other | | 0.01491 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333832 ave 333832 max 333832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333832 Ave neighs/atom = 166.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851964690263, Press = -0.173715651968926 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8088.1508 -8088.1508 -8162.4282 -8162.4282 287.46133 287.46133 23361.603 23361.603 412.0773 412.0773 97000 -8091.0297 -8091.0297 -8167.1454 -8167.1454 294.57595 294.57595 23349.49 23349.49 886.91393 886.91393 Loop time of 13.6597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.325 ns/day, 3.794 hours/ns, 73.208 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13892 | 0.13892 | 0.13892 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19496 | 0.19496 | 0.19496 | 0.0 | 1.43 Other | | 0.01442 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333920 ave 333920 max 333920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333920 Ave neighs/atom = 166.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837722725209, Press = -0.37329850443763 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8091.0297 -8091.0297 -8167.1454 -8167.1454 294.57595 294.57595 23349.49 23349.49 886.91393 886.91393 98000 -8087.9461 -8087.9461 -8164.5589 -8164.5589 296.49939 296.49939 23350.83 23350.83 979.64565 979.64565 Loop time of 13.138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.576 ns/day, 3.649 hours/ns, 76.115 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057727 | 0.057727 | 0.057727 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19324 | 0.19324 | 0.19324 | 0.0 | 1.47 Other | | 0.05941 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334138 ave 334138 max 334138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334138 Ave neighs/atom = 167.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846107527664, Press = -0.314169768750641 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8087.9461 -8087.9461 -8164.5589 -8164.5589 296.49939 296.49939 23350.83 23350.83 979.64565 979.64565 99000 -8090.312 -8090.312 -8165.5235 -8165.5235 291.07642 291.07642 23336.572 23336.572 1631.5869 1631.5869 Loop time of 13.0377 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.622 hours/ns, 76.701 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.711 | 12.711 | 12.711 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077661 | 0.077661 | 0.077661 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21393 | 0.21393 | 0.21393 | 0.0 | 1.64 Other | | 0.0348 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333794 ave 333794 max 333794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333794 Ave neighs/atom = 166.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848388382032, Press = -0.349211115003032 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8090.312 -8090.312 -8165.5235 -8165.5235 291.07642 291.07642 23336.572 23336.572 1631.5869 1631.5869 100000 -8088.2458 -8088.2458 -8165.3323 -8165.3323 298.33278 298.33278 23328.874 23328.874 2615.0868 2615.0868 Loop time of 13.1025 on 1 procs for 1000 steps with 2000 atoms Performance: 6.594 ns/day, 3.640 hours/ns, 76.321 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.757 | 12.757 | 12.757 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17243 | 0.17243 | 0.17243 | 0.0 | 1.32 Other | | 0.03431 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85846288804, Press = -0.703503719499734 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8088.2458 -8088.2458 -8165.3323 -8165.3323 298.33278 298.33278 23328.874 23328.874 2615.0868 2615.0868 101000 -8087.2348 -8087.2348 -8162.9125 -8162.9125 292.88057 292.88057 23333.613 23333.613 2319.6926 2319.6926 Loop time of 13.1551 on 1 procs for 1000 steps with 2000 atoms Performance: 6.568 ns/day, 3.654 hours/ns, 76.016 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058271 | 0.058271 | 0.058271 | 0.0 | 0.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2344 | 0.2344 | 0.2344 | 0.0 | 1.78 Other | | 0.03396 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334048 ave 334048 max 334048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334048 Ave neighs/atom = 167.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88047389897, Press = -0.676420730515504 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8087.2348 -8087.2348 -8162.9125 -8162.9125 292.88057 292.88057 23333.613 23333.613 2319.6926 2319.6926 102000 -8090.1861 -8090.1861 -8166.5275 -8166.1 309.40841 23379.641 23379.641 189.55353 189.55353 Loop time of 13.1839 on 1 procs for 1000 steps with 2000 atoms Performance: 6.553 ns/day, 3.662 hours/ns, 75.850 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.727 | 12.727 | 12.727 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.90 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.2843 | 0.2843 | 0.2843 | 0.0 | 2.16 Other | | 0.05468 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333316 ave 333316 max 333316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333316 Ave neighs/atom = 166.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778721290358, Press = -0.265326135439106 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8079.1969 -8079.1969 -8159.1452 -8159.1452 309.40841 309.40841 23379.641 23379.641 189.55353 189.55353 103000 -8074.8936 -8074.8936 -8157.5391 -8157.5391 319.8466 319.8466 23362.046 23362.046 1446.503 1446.503 Loop time of 13.1195 on 1 procs for 1000 steps with 2000 atoms Performance: 6.586 ns/day, 3.644 hours/ns, 76.222 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.795 | 12.795 | 12.795 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097242 | 0.097242 | 0.097242 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21278 | 0.21278 | 0.21278 | 0.0 | 1.62 Other | | 0.0142 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333538 ave 333538 max 333538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333538 Ave neighs/atom = 166.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.790826179974, Press = -0.461029757920954 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8074.8936 -8074.8936 -8157.5391 -8157.5391 319.8466 319.8466 23362.046 23362.046 1446.503 1446.503 104000 -8079.6549 -8079.6549 -8161.1778 -8161.1778 315.50199 315.50199 23395.052 23395.052 -1808.9315 -1808.9315 Loop time of 13.1054 on 1 procs for 1000 steps with 2000 atoms Performance: 6.593 ns/day, 3.640 hours/ns, 76.304 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.799 | 12.799 | 12.799 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058216 | 0.058216 | 0.058216 | 0.0 | 0.44 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.21269 | 0.21269 | 0.21269 | 0.0 | 1.62 Other | | 0.03506 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333506 ave 333506 max 333506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333506 Ave neighs/atom = 166.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821517881224, Press = -0.736268312168421 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8079.6549 -8079.6549 -8161.1778 -8161.1778 315.50199 315.50199 23395.052 23395.052 -1808.9315 -1808.9315 105000 -8076.453 -8076.453 -8157.9105 -8157.9105 315.24881 315.24881 23380.347 23380.347 -304.71459 -304.71459 Loop time of 13.1061 on 1 procs for 1000 steps with 2000 atoms Performance: 6.592 ns/day, 3.641 hours/ns, 76.300 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.841 | 12.841 | 12.841 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058058 | 0.058058 | 0.058058 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 1.17 Other | | 0.05425 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333476 ave 333476 max 333476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333476 Ave neighs/atom = 166.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833396568574, Press = 0.0725448024748677 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8076.453 -8076.453 -8157.9105 -8157.9105 315.24881 315.24881 23380.347 23380.347 -304.71459 -304.71459 106000 -8078.9352 -8078.9352 -8158.6667 -8158.6667 308.56928 308.56928 23335.575 23335.575 2716.0605 2716.0605 Loop time of 13.3058 on 1 procs for 1000 steps with 2000 atoms Performance: 6.493 ns/day, 3.696 hours/ns, 75.155 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.938 | 12.938 | 12.938 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098847 | 0.098847 | 0.098847 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25386 | 0.25386 | 0.25386 | 0.0 | 1.91 Other | | 0.01488 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333232 ave 333232 max 333232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333232 Ave neighs/atom = 166.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864673263457, Press = -0.331408654255922 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8078.9352 -8078.9352 -8158.6667 -8158.6667 308.56928 308.56928 23335.575 23335.575 2716.0605 2716.0605 107000 -8076.437 -8076.437 -8159.2328 -8159.2328 320.42846 320.42846 23388.794 23388.794 -738.7494 -738.7494 Loop time of 10.9708 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.047 hours/ns, 91.151 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.704 | 10.704 | 10.704 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077491 | 0.077491 | 0.077491 | 0.0 | 0.71 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.17434 | 0.17434 | 0.17434 | 0.0 | 1.59 Other | | 0.01471 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333710 ave 333710 max 333710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333710 Ave neighs/atom = 166.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876501322769, Press = -1.33755460425047 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8076.437 -8076.437 -8159.2328 -8159.2328 320.42846 320.42846 23388.794 23388.794 -738.7494 -738.7494 108000 -8080.0399 -8080.0399 -8159.8362 -8159.8362 308.81971 308.81971 23393.831 23393.831 -1347.5512 -1347.5512 Loop time of 9.574 on 1 procs for 1000 steps with 2000 atoms Performance: 9.024 ns/day, 2.659 hours/ns, 104.450 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 | 9.4009 | 9.4009 | 9.4009 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045739 | 0.045739 | 0.045739 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11324 | 0.11324 | 0.11324 | 0.0 | 1.18 Other | | 0.01411 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333512 ave 333512 max 333512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333512 Ave neighs/atom = 166.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879346698284, Press = -0.0712459937201443 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8080.0399 -8080.0399 -8159.8362 -8159.8362 308.81971 308.81971 23393.831 23393.831 -1347.5512 -1347.5512 109000 -8080.3034 -8080.3034 -8160.0813 -8160.0813 308.7486 308.7486 23360.603 23360.603 710.17902 710.17902 Loop time of 11.6094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.137 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.325 | 11.325 | 11.325 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077445 | 0.077445 | 0.077445 | 0.0 | 0.67 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19255 | 0.19255 | 0.19255 | 0.0 | 1.66 Other | | 0.01461 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333338 ave 333338 max 333338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333338 Ave neighs/atom = 166.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84309056007, Press = -0.336573829943915 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8080.3034 -8080.3034 -8160.0813 -8160.0813 308.7486 308.7486 23360.603 23360.603 710.17902 710.17902 110000 -8076.4496 -8076.4496 -8158.0272 -8158.0272 315.71387 315.71387 23375.316 23375.316 -3.9938661 -3.9938661 Loop time of 11.5028 on 1 procs for 1000 steps with 2000 atoms Performance: 7.511 ns/day, 3.195 hours/ns, 86.935 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037989 | 0.037989 | 0.037989 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17291 | 0.17291 | 0.17291 | 0.0 | 1.50 Other | | 0.01424 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333586 ave 333586 max 333586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333586 Ave neighs/atom = 166.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841335448685, Press = -0.571509151351056 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8076.4496 -8076.4496 -8158.0272 -8158.0272 315.71387 315.71387 23375.316 23375.316 -3.9938661 -3.9938661 111000 -8077.2892 -8077.2892 -8160.2428 -8160.2428 321.03879 321.03879 23380.158 23380.158 -482.7169 -482.7169 Loop time of 11.6722 on 1 procs for 1000 steps with 2000 atoms Performance: 7.402 ns/day, 3.242 hours/ns, 85.674 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.348 | 11.348 | 11.348 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077653 | 0.077653 | 0.077653 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19264 | 0.19264 | 0.19264 | 0.0 | 1.65 Other | | 0.05422 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333490 ave 333490 max 333490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333490 Ave neighs/atom = 166.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875102608222, Press = -0.289347834891446 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8077.2892 -8077.2892 -8160.2428 -8160.2428 321.03879 321.03879 23380.158 23380.158 -482.7169 -482.7169 112000 -8076.4868 -8076.4868 -8158.8051 -8158.8051 318.58025 318.58025 23358.848 23358.848 1314.8435 1314.8435 Loop time of 11.7897 on 1 procs for 1000 steps with 2000 atoms Performance: 7.328 ns/day, 3.275 hours/ns, 84.820 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.565 | 11.565 | 11.565 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17201 | 0.17201 | 0.17201 | 0.0 | 1.46 Other | | 0.01492 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333576 ave 333576 max 333576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333576 Ave neighs/atom = 166.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881271558139, Press = -0.0431380669224392 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8076.4868 -8076.4868 -8158.8051 -8158.8051 318.58025 318.58025 23358.848 23358.848 1314.8435 1314.8435 113000 -8079.2408 -8079.2408 -8160.9666 -8160.9666 316.28722 316.28722 23339.219 23339.219 2120.6246 2120.6246 Loop time of 9.13192 on 1 procs for 1000 steps with 2000 atoms Performance: 9.461 ns/day, 2.537 hours/ns, 109.506 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9254 | 8.9254 | 8.9254 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078426 | 0.078426 | 0.078426 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.093706 | 0.093706 | 0.093706 | 0.0 | 1.03 Other | | 0.03437 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333490 ave 333490 max 333490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333490 Ave neighs/atom = 166.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912018265652, Press = -0.989804757731909 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8079.2408 -8079.2408 -8160.9666 -8160.9666 316.28722 316.28722 23339.219 23339.219 2120.6246 2120.6246 114000 -8075.6493 -8075.6493 -8157.1815 -8157.1815 315.53792 315.53792 23414.497 23414.497 -2511.6076 -2511.6076 Loop time of 12.0649 on 1 procs for 1000 steps with 2000 atoms Performance: 7.161 ns/day, 3.351 hours/ns, 82.885 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.844 | 11.844 | 11.844 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037356 | 0.037356 | 0.037356 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16896 | 0.16896 | 0.16896 | 0.0 | 1.40 Other | | 0.01426 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333834 ave 333834 max 333834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333834 Ave neighs/atom = 166.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921413561579, Press = -0.830242018934863 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8075.6493 -8075.6493 -8157.1815 -8157.1815 315.53792 315.53792 23414.497 23414.497 -2511.6076 -2511.6076 115000 -8077.8446 -8077.8446 -8158.5276 -8158.5276 312.25155 312.25155 23387.412 23387.412 -880.69562 -880.69562 Loop time of 10.9766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.103 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.711 | 10.711 | 10.711 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057874 | 0.057874 | 0.057874 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 1.39 Other | | 0.0543 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333150 ave 333150 max 333150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333150 Ave neighs/atom = 166.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905546909286, Press = 0.188102761905761 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8077.8446 -8077.8446 -8158.5276 -8158.5276 312.25155 312.25155 23387.412 23387.412 -880.69562 -880.69562 116000 -8076.8741 -8076.8741 -8160.7075 -8160.7075 324.44362 324.44362 23352.003 23352.003 1718.2581 1718.2581 Loop time of 11.4904 on 1 procs for 1000 steps with 2000 atoms Performance: 7.519 ns/day, 3.192 hours/ns, 87.029 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.225 | 11.225 | 11.225 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077141 | 0.077141 | 0.077141 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17357 | 0.17357 | 0.17357 | 0.0 | 1.51 Other | | 0.01427 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333394 ave 333394 max 333394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333394 Ave neighs/atom = 166.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898897995768, Press = -0.515003485634335 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8076.8741 -8076.8741 -8160.7075 -8160.7075 324.44362 324.44362 23352.003 23352.003 1718.2581 1718.2581 117000 -8078.2669 -8078.2669 -8160.8801 -8160.8801 319.72136 319.72136 23368.537 23368.537 343.34565 343.34565 Loop time of 8.86973 on 1 procs for 1000 steps with 2000 atoms Performance: 9.741 ns/day, 2.464 hours/ns, 112.743 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7171 | 8.7171 | 8.7171 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040997 | 0.040997 | 0.040997 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.096179 | 0.096179 | 0.096179 | 0.0 | 1.08 Other | | 0.0154 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333588 ave 333588 max 333588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333588 Ave neighs/atom = 166.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897589190316, Press = -0.688872282824407 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8078.2669 -8078.2669 -8160.8801 -8160.8801 319.72136 319.72136 23368.537 23368.537 343.34565 343.34565 118000 -8078.6982 -8078.6982 -8158.9293 -8158.9293 310.50274 310.50274 23377.556 23377.556 -19.419612 -19.419612 Loop time of 9.2004 on 1 procs for 1000 steps with 2000 atoms Performance: 9.391 ns/day, 2.556 hours/ns, 108.691 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9686 | 8.9686 | 8.9686 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059495 | 0.059495 | 0.059495 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13758 | 0.13758 | 0.13758 | 0.0 | 1.50 Other | | 0.03474 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333556 ave 333556 max 333556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333556 Ave neighs/atom = 166.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905468630447, Press = -0.489820507751391 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8078.6982 -8078.6982 -8158.9293 -8158.9293 310.50274 310.50274 23377.556 23377.556 -19.419612 -19.419612 119000 -8078.4623 -8078.4623 -8158.8404 -8158.8404 311.07141 311.07141 23341.682 23341.682 2486.8435 2486.8435 Loop time of 13.6165 on 1 procs for 1000 steps with 2000 atoms Performance: 6.345 ns/day, 3.782 hours/ns, 73.440 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.406 | 13.406 | 13.406 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15541 | 0.15541 | 0.15541 | 0.0 | 1.14 Other | | 0.0154 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333538 ave 333538 max 333538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333538 Ave neighs/atom = 166.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894954865972, Press = -0.600659846511998 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8078.4623 -8078.4623 -8158.8404 -8158.8404 311.07141 311.07141 23341.682 23341.682 2486.8435 2486.8435 120000 -8077.968 -8077.968 -8157.8021 -8157.8021 308.96614 308.96614 23424.87 23424.87 -3356.5184 -3356.5184 Loop time of 13.8466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.220 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.549 | 13.549 | 13.549 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 1.00 Other | | 0.03669 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333750 ave 333750 max 333750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333750 Ave neighs/atom = 166.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904033248978, Press = -1.27696990902956 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8077.968 -8077.968 -8157.8021 -8157.8021 308.96614 308.96614 23424.87 23424.87 -3356.5184 -3356.5184 121000 -8082.0407 -8082.0407 -8160.092 -8160.092 302.06684 302.06684 23389.872 23389.872 -1037.1808 -1037.1808 Loop time of 13.517 on 1 procs for 1000 steps with 2000 atoms Performance: 6.392 ns/day, 3.755 hours/ns, 73.981 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.224 | 13.224 | 13.224 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059988 | 0.059988 | 0.059988 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17635 | 0.17635 | 0.17635 | 0.0 | 1.30 Other | | 0.05703 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333158 ave 333158 max 333158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333158 Ave neighs/atom = 166.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879019108316, Press = 0.145892185648973 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8082.0407 -8082.0407 -8160.092 -8160.092 302.06684 302.06684 23389.872 23389.872 -1037.1808 -1037.1808 122000 -8079.2585 -8079.2585 -8160.6564 -8160.6564 315.01837 315.01837 23347.909 23347.909 2058.1148 2058.1148 Loop time of 13.5366 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.874 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.264 | 13.264 | 13.264 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040248 | 0.040248 | 0.040248 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21661 | 0.21661 | 0.21661 | 0.0 | 1.60 Other | | 0.01561 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333370 ave 333370 max 333370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333370 Ave neighs/atom = 166.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880537957419, Press = -0.554446877215517 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8079.2585 -8079.2585 -8160.6564 -8160.6564 315.01837 315.01837 23347.909 23347.909 2058.1148 2058.1148 123000 -8074.0208 -8074.0208 -8156.8077 -8156.8077 320.39386 320.39386 23393.31 23393.31 -873.93906 -873.93906 Loop time of 13.5391 on 1 procs for 1000 steps with 2000 atoms Performance: 6.381 ns/day, 3.761 hours/ns, 73.860 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.288 | 13.288 | 13.288 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059707 | 0.059707 | 0.059707 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11529 | 0.11529 | 0.11529 | 0.0 | 0.85 Other | | 0.07605 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333732 ave 333732 max 333732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333732 Ave neighs/atom = 166.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897443976608, Press = -0.840471308813226 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8074.0208 -8074.0208 -8156.8077 -8156.8077 320.39386 320.39386 23393.31 23393.31 -873.93906 -873.93906 124000 -8080.787 -8080.787 -8160.8783 -8160.8783 309.96167 309.96167 23390.891 23390.891 -1168.1375 -1168.1375 Loop time of 13.9291 on 1 procs for 1000 steps with 2000 atoms Performance: 6.203 ns/day, 3.869 hours/ns, 71.792 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088591 | 0.088591 | 0.088591 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22447 | 0.22447 | 0.22447 | 0.0 | 1.61 Other | | 0.0771 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333286 ave 333286 max 333286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333286 Ave neighs/atom = 166.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907155443105, Press = -0.218799779167049 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8080.787 -8080.787 -8160.8783 -8160.8783 309.96167 309.96167 23390.891 23390.891 -1168.1375 -1168.1375 125000 -8080.3182 -8080.3182 -8159.7505 -8159.7505 307.41108 307.41108 23313.363 23313.363 3999.7576 3999.7576 Loop time of 13.5286 on 1 procs for 1000 steps with 2000 atoms Performance: 6.386 ns/day, 3.758 hours/ns, 73.918 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.197 | 13.197 | 13.197 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12 | 0.12 | 0.12 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13504 | 0.13504 | 0.13504 | 0.0 | 1.00 Other | | 0.0761 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333496 ave 333496 max 333496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333496 Ave neighs/atom = 166.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897108253778, Press = 0.206422878871539 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8080.3182 -8080.3182 -8159.7505 -8159.7505 307.41108 307.41108 23313.363 23313.363 3999.7576 3999.7576 126000 -8077.5796 -8077.5796 -8159.8883 -8159.8883 318.54295 318.54295 23363.315 23363.315 671.39335 671.39335 Loop time of 13.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 6.538 ns/day, 3.671 hours/ns, 75.669 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.907 | 12.907 | 12.907 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058843 | 0.058843 | 0.058843 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19413 | 0.19413 | 0.19413 | 0.0 | 1.47 Other | | 0.0552 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333990 ave 333990 max 333990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333990 Ave neighs/atom = 166.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891397142114, Press = -1.27068171198952 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8077.5796 -8077.5796 -8159.8883 -8159.8883 318.54295 318.54295 23363.315 23363.315 671.39335 671.39335 127000 -8078.8046 -8078.8046 -8159.2707 -8159.2707 311.41245 311.41245 23401.172 23401.172 -1971.5244 -1971.5244 Loop time of 13.3946 on 1 procs for 1000 steps with 2000 atoms Performance: 6.450 ns/day, 3.721 hours/ns, 74.657 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.143 | 13.143 | 13.143 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05931 | 0.05931 | 0.05931 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15584 | 0.15584 | 0.15584 | 0.0 | 1.16 Other | | 0.03606 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333646 ave 333646 max 333646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333646 Ave neighs/atom = 166.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869340386364, Press = -0.314187722928311 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8078.8046 -8078.8046 -8159.2707 -8159.2707 311.41245 311.41245 23401.172 23401.172 -1971.5244 -1971.5244 128000 -8079.9405 -8079.9405 -8159.8865 -8159.8865 309.3991 309.3991 23363.03 23363.03 451.55421 451.55421 Loop time of 13.2482 on 1 procs for 1000 steps with 2000 atoms Performance: 6.522 ns/day, 3.680 hours/ns, 75.482 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.978 | 12.978 | 12.978 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07891 | 0.07891 | 0.07891 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17622 | 0.17622 | 0.17622 | 0.0 | 1.33 Other | | 0.01517 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333396 ave 333396 max 333396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333396 Ave neighs/atom = 166.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866337391773, Press = -0.116530478473902 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8079.9405 -8079.9405 -8159.8865 -8159.8865 309.3991 309.3991 23363.03 23363.03 451.55421 451.55421 129000 -8072.6426 -8072.6426 -8156.4578 -8156.4578 324.37356 324.37356 23376.433 23376.433 257.59959 257.59959 Loop time of 13.7404 on 1 procs for 1000 steps with 2000 atoms Performance: 6.288 ns/day, 3.817 hours/ns, 72.778 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.464 | 13.464 | 13.464 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061843 | 0.061843 | 0.061843 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1778 | 0.1778 | 0.1778 | 0.0 | 1.29 Other | | 0.0368 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333500 ave 333500 max 333500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333500 Ave neighs/atom = 166.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864948839289, Press = -0.561955847378069 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8072.6426 -8072.6426 -8156.4578 -8156.4578 324.37356 324.37356 23376.433 23376.433 257.59959 257.59959 130000 -8078.7347 -8078.7347 -8158.6024 -8158.6024 309.09631 309.09631 23402.022 23402.022 -2070.5785 -2070.5785 Loop time of 13.4577 on 1 procs for 1000 steps with 2000 atoms Performance: 6.420 ns/day, 3.738 hours/ns, 74.307 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.096 | 13.096 | 13.096 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 1.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19635 | 0.19635 | 0.19635 | 0.0 | 1.46 Other | | 0.01552 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333278 ave 333278 max 333278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333278 Ave neighs/atom = 166.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882844493479, Press = -0.0755102618429791 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8078.7347 -8078.7347 -8158.6024 -8158.6024 309.09631 309.09631 23402.022 23402.022 -2070.5785 -2070.5785 131000 -8073.5858 -8073.5858 -8157.0594 -8157.0594 323.05134 323.05134 23360.951 23360.951 1334.2385 1334.2385 Loop time of 13.3507 on 1 procs for 1000 steps with 2000 atoms Performance: 6.472 ns/day, 3.709 hours/ns, 74.903 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.102 | 13.102 | 13.102 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 0.29 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.19461 | 0.19461 | 0.19461 | 0.0 | 1.46 Other | | 0.01517 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333258 ave 333258 max 333258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333258 Ave neighs/atom = 166.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902692566879, Press = 0.143135041745337 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8073.5858 -8073.5858 -8157.0594 -8157.0594 323.05134 323.05134 23360.951 23360.951 1334.2385 1334.2385 132000 -8079.5656 -8079.5656 -8157.8195 -8157.8195 302.85041 302.85041 23351.701 23351.701 1775.1853 1775.1853 Loop time of 13.3132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.490 ns/day, 3.698 hours/ns, 75.114 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058892 | 0.058892 | 0.058892 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21481 | 0.21481 | 0.21481 | 0.0 | 1.61 Other | | 0.03548 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333454 ave 333454 max 333454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333454 Ave neighs/atom = 166.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915588231359, Press = -0.939697764652836 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8079.5656 -8079.5656 -8157.8195 -8157.8195 302.85041 302.85041 23351.701 23351.701 1775.1853 1775.1853 133000 -8076.404 -8076.404 -8156.0765 -8156.0765 308.34111 308.34111 23430.351 23430.351 -3413.2059 -3413.2059 Loop time of 13.2445 on 1 procs for 1000 steps with 2000 atoms Performance: 6.523 ns/day, 3.679 hours/ns, 75.503 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.014 | 13.014 | 13.014 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 1.16 Other | | 0.03554 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333536 ave 333536 max 333536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333536 Ave neighs/atom = 166.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931718598609, Press = -0.544298600983224 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8076.404 -8076.404 -8156.0765 -8156.0765 308.34111 308.34111 23430.351 23430.351 -3413.2059 -3413.2059 134000 -8078.8453 -8078.8453 -8160.0033 -8160.0033 314.08967 314.08967 23366.282 23366.282 483.19021 483.19021 Loop time of 13.8969 on 1 procs for 1000 steps with 2000 atoms Performance: 6.217 ns/day, 3.860 hours/ns, 71.958 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.468 | 13.468 | 13.468 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25763 | 0.25763 | 0.25763 | 0.0 | 1.85 Other | | 0.04894 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333054 ave 333054 max 333054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333054 Ave neighs/atom = 166.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933168377627, Press = 0.0991326409321818 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8078.8453 -8078.8453 -8160.0033 -8160.0033 314.08967 314.08967 23366.282 23366.282 483.19021 483.19021 135000 -8077.1815 -8077.1815 -8157.4926 -8157.4926 310.81234 310.81234 23379.97 23379.97 -323.7547 -323.7547 Loop time of 13.2254 on 1 procs for 1000 steps with 2000 atoms Performance: 6.533 ns/day, 3.674 hours/ns, 75.612 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058491 | 0.058491 | 0.058491 | 0.0 | 0.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19499 | 0.19499 | 0.19499 | 0.0 | 1.47 Other | | 0.03551 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333578 ave 333578 max 333578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333578 Ave neighs/atom = 166.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928092141279, Press = -0.39557916634234 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8077.1815 -8077.1815 -8157.4926 -8157.4926 310.81234 310.81234 23379.97 23379.97 -323.7547 -323.7547 136000 -8080.5553 -8080.5553 -8161.0219 -8161.0219 311.41388 311.41388 23392.699 23392.699 -1315.5439 -1315.5439 Loop time of 13.3659 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.817 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.073 | 13.073 | 13.073 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098958 | 0.098958 | 0.098958 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17893 | 0.17893 | 0.17893 | 0.0 | 1.34 Other | | 0.01489 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333442 ave 333442 max 333442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333442 Ave neighs/atom = 166.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909330709279, Press = -0.391239964066684 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8080.5553 -8080.5553 -8161.0219 -8161.0219 311.41388 311.41388 23392.699 23392.699 -1315.5439 -1315.5439 137000 -8078.1246 -8078.1246 -8158.1186 -8158.1186 309.58529 309.58529 23375.2 23375.2 104.18776 104.18776 Loop time of 13.2735 on 1 procs for 1000 steps with 2000 atoms Performance: 6.509 ns/day, 3.687 hours/ns, 75.338 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.966 | 12.966 | 12.966 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058826 | 0.058826 | 0.058826 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21393 | 0.21393 | 0.21393 | 0.0 | 1.61 Other | | 0.03483 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333432 ave 333432 max 333432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333432 Ave neighs/atom = 166.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915324909435, Press = -0.0709596116677417 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8078.1246 -8078.1246 -8158.1186 -8158.1186 309.58529 309.58529 23375.2 23375.2 104.18776 104.18776 138000 -8076.3028 -8076.3028 -8156.8222 -8156.8222 311.61851 311.61851 23345.988 23345.988 2375.5892 2375.5892 Loop time of 13.3962 on 1 procs for 1000 steps with 2000 atoms Performance: 6.450 ns/day, 3.721 hours/ns, 74.648 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.167 | 13.167 | 13.167 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099598 | 0.099598 | 0.099598 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.85 Other | | 0.01549 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333402 ave 333402 max 333402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333402 Ave neighs/atom = 166.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921457450017, Press = -0.275973965089529 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8076.3028 -8076.3028 -8156.8222 -8156.8222 311.61851 311.61851 23345.988 23345.988 2375.5892 2375.5892 139000 -8078.8376 -8078.8376 -8160.1114 -8160.1114 314.53802 314.53802 23397.897 23397.897 -2075.6556 -2075.6556 Loop time of 13.2001 on 1 procs for 1000 steps with 2000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.757 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1938 | 0.1938 | 0.1938 | 0.0 | 1.47 Other | | 0.05521 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333514 ave 333514 max 333514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333514 Ave neighs/atom = 166.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933949746588, Press = -0.713053744745268 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8078.8376 -8078.8376 -8160.1114 -8160.1114 314.53802 314.53802 23397.897 23397.897 -2075.6556 -2075.6556 140000 -8076.5062 -8076.5062 -8161.4801 -8161.4801 328.85782 328.85782 23407.233 23407.233 -2044.5026 -2044.5026 Loop time of 13.3196 on 1 procs for 1000 steps with 2000 atoms Performance: 6.487 ns/day, 3.700 hours/ns, 75.077 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.988 | 12.988 | 12.988 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060276 | 0.060276 | 0.060276 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2553 | 0.2553 | 0.2553 | 0.0 | 1.92 Other | | 0.01551 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333286 ave 333286 max 333286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333286 Ave neighs/atom = 166.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944602710119, Press = 0.161267099753064 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8076.5062 -8076.5062 -8161.4801 -8161.4801 328.85782 328.85782 23407.233 23407.233 -2044.5026 -2044.5026 141000 -8079.4618 -8079.4618 -8158.2511 -8158.2511 304.92296 304.92296 23329.653 23329.653 3173.6101 3173.6101 Loop time of 13.2978 on 1 procs for 1000 steps with 2000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.201 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.948 | 12.948 | 12.948 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099136 | 0.099136 | 0.099136 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2352 | 0.2352 | 0.2352 | 0.0 | 1.77 Other | | 0.01547 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333360 ave 333360 max 333360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333360 Ave neighs/atom = 166.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922886376663, Press = -0.0934720340618474 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8079.4618 -8079.4618 -8158.2511 -8158.2511 304.92296 304.92296 23329.653 23329.653 3173.6101 3173.6101 142000 -8078.5294 -8078.5294 -8158.9733 -8158.9733 311.32609 311.32609 23373.234 23373.234 336.58908 336.58908 Loop time of 13.3667 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.813 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.077 | 13.077 | 13.077 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078987 | 0.078987 | 0.078987 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15511 | 0.15511 | 0.15511 | 0.0 | 1.16 Other | | 0.05545 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333780 ave 333780 max 333780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333780 Ave neighs/atom = 166.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925755834502, Press = -0.599698027610702 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8078.5294 -8078.5294 -8158.9733 -8158.9733 311.32609 311.32609 23373.234 23373.234 336.58908 336.58908 143000 -8072.5212 -8072.5212 -8156.1633 -8156.1633 323.70354 323.70354 23392.998 23392.998 -1152.8762 -1152.8762 Loop time of 13.0735 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.632 hours/ns, 76.491 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.807 | 12.807 | 12.807 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080179 | 0.080179 | 0.080179 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 1.30 Other | | 0.01587 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333476 ave 333476 max 333476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333476 Ave neighs/atom = 166.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936769618232, Press = -0.261557129077752 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8072.5212 -8072.5212 -8156.1633 -8156.1633 323.70354 323.70354 23392.998 23392.998 -1152.8762 -1152.8762 144000 -8079.7341 -8079.7341 -8159.7971 -8159.7971 309.85201 309.85201 23352.706 23352.706 1311.7423 1311.7423 Loop time of 12.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.719 ns/day, 3.572 hours/ns, 77.763 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26593 | 0.26593 | 0.26593 | 0.0 | 2.07 Other | | 0.07537 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333184 ave 333184 max 333184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333184 Ave neighs/atom = 166.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945272155882, Press = -0.365764311641645 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8079.7341 -8079.7341 -8159.7971 -8159.7971 309.85201 309.85201 23352.706 23352.706 1311.7423 1311.7423 145000 -8074.0957 -8074.0957 -8156.6497 -8156.6497 319.49242 319.49242 23385.953 23385.953 -467.29774 -467.29774 Loop time of 12.7566 on 1 procs for 1000 steps with 2000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.391 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.468 | 12.468 | 12.468 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059348 | 0.059348 | 0.059348 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.194 | 0.194 | 0.194 | 0.0 | 1.52 Other | | 0.03525 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogra 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333882 ave 333882 max 333882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333882 Ave neighs/atom = 166.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823967148159, Press = -0.216999598143616 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8089.0346 -8089.0346 -8165.1305 -8165.1305 294.49913 294.49913 23410.352 23410.352 -3200.3216 -3200.3216 146000 -8090.716 -8090.716 -8164.0588 -8164.0588 283.84449 283.84449 23382.605 23382.605 -1215.1997 -1215.1997 Loop time of 10.5353 on 1 procs for 1000 steps with 2000 atoms Performance: 8.201 ns/day, 2.926 hours/ns, 94.919 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.287 | 10.287 | 10.287 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058804 | 0.058804 | 0.058804 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 1.47 Other | | 0.03484 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333540 ave 333540 max 333540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333540 Ave neighs/atom = 166.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823658294544, Press = 0.116334055262137 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8090.716 -8090.716 -8164.0588 -8164.0588 283.84449 283.84449 23382.605 23382.605 -1215.1997 -1215.1997 147000 -8086.4422 -8086.4422 -8162.3625 -8162.3625 293.81956 293.81956 23361.585 23361.585 263.75399 263.75399 Loop time of 11.4681 on 1 procs for 1000 steps with 2000 atoms Performance: 7.534 ns/day, 3.186 hours/ns, 87.198 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.218 | 11.218 | 11.218 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058955 | 0.058955 | 0.058955 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13606 | 0.13606 | 0.13606 | 0.0 | 1.19 Other | | 0.05491 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333762 ave 333762 max 333762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333762 Ave neighs/atom = 166.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813333255803, Press = 0.0519614841887293 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8086.4422 -8086.4422 -8162.3625 -8162.3625 293.81956 293.81956 23361.585 23361.585 263.75399 263.75399 148000 -8089.4291 -8089.4291 -8164.929 -8164.929 292.19221 292.19221 23353.461 23353.461 793.79911 793.79911 Loop time of 11.2401 on 1 procs for 1000 steps with 2000 atoms Performance: 7.687 ns/day, 3.122 hours/ns, 88.967 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11478 | 0.11478 | 0.11478 | 0.0 | 1.02 Other | | 0.01507 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333778 ave 333778 max 333778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333778 Ave neighs/atom = 166.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809925844053, Press = -0.305648284743356 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8089.4291 -8089.4291 -8164.929 -8164.929 292.19221 292.19221 23353.461 23353.461 793.79911 793.79911 149000 -8088.9299 -8088.9299 -8164.8189 -8164.8189 293.69831 293.69831 23344.363 23344.363 1389.6361 1389.6361 Loop time of 10.324 on 1 procs for 1000 steps with 2000 atoms Performance: 8.369 ns/day, 2.868 hours/ns, 96.861 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.075 | 10.075 | 10.075 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07934 | 0.07934 | 0.07934 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1349 | 0.1349 | 0.1349 | 0.0 | 1.31 Other | | 0.03486 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333762 ave 333762 max 333762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333762 Ave neighs/atom = 166.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814900632806, Press = -0.32761953837824 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8088.9299 -8088.9299 -8164.8189 -8164.8189 293.69831 293.69831 23344.363 23344.363 1389.6361 1389.6361 150000 -8092.0106 -8092.0106 -8166.0542 -8166.0542 286.55662 286.55662 23347.68 23347.68 829.84012 829.84012 Loop time of 10.4448 on 1 procs for 1000 steps with 2000 atoms Performance: 8.272 ns/day, 2.901 hours/ns, 95.742 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079107 | 0.079107 | 0.079107 | 0.0 | 0.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.093899 | 0.093899 | 0.093899 | 0.0 | 0.90 Other | | 0.01474 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333990 ave 333990 max 333990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333990 Ave neighs/atom = 166.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798999387614, Press = -0.254012094068185 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8092.0106 -8092.0106 -8166.0542 -8166.0542 286.55662 286.55662 23347.68 23347.68 829.84012 829.84012 151000 -8090.0104 -8090.0104 -8164.9245 -8164.9245 289.92556 289.92556 23352.276 23352.276 960.9825 960.9825 Loop time of 9.60194 on 1 procs for 1000 steps with 2000 atoms Performance: 8.998 ns/day, 2.667 hours/ns, 104.146 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3101 | 9.3101 | 9.3101 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 1.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15542 | 0.15542 | 0.15542 | 0.0 | 1.62 Other | | 0.01584 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334000 ave 334000 max 334000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334000 Ave neighs/atom = 167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801820382565, Press = -0.447062786025787 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8090.0104 -8090.0104 -8164.9245 -8164.9245 289.92556 289.92556 23352.276 23352.276 960.9825 960.9825 152000 -8090.5064 -8090.5064 -8165.8021 -8165.8021 291.40201 291.40201 23347.196 23347.196 1081.0012 1081.0012 Loop time of 10.998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.926 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03915 | 0.03915 | 0.03915 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21484 | 0.21484 | 0.21484 | 0.0 | 1.95 Other | | 0.01509 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333986 ave 333986 max 333986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333986 Ave neighs/atom = 166.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806191751035, Press = -0.591697315265705 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8090.5064 -8090.5064 -8165.8021 -8165.8021 291.40201 291.40201 23347.196 23347.196 1081.0012 1081.0012 153000 -8087.0187 -8087.0187 -8162.9004 -8162.9004 293.67004 293.67004 23367.35 23367.35 218.70438 218.70438 Loop time of 11.458 on 1 procs for 1000 steps with 2000 atoms Performance: 7.541 ns/day, 3.183 hours/ns, 87.275 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.249 | 11.249 | 11.249 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059379 | 0.059379 | 0.059379 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11443 | 0.11443 | 0.11443 | 0.0 | 1.00 Other | | 0.03493 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333926 ave 333926 max 333926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333926 Ave neighs/atom = 166.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827311671909, Press = -0.882537065006433 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8087.0187 -8087.0187 -8162.9004 -8162.9004 293.67004 293.67004 23367.35 23367.35 218.70438 218.70438 154000 -8088.1132 -8088.1132 -8165.2203 -8165.2203 298.41252 298.41252 23398.438 23398.438 -2188.3739 -2188.3739 Loop time of 9.79855 on 1 procs for 1000 steps with 2000 atoms Performance: 8.818 ns/day, 2.722 hours/ns, 102.056 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6079 | 9.6079 | 9.6079 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059277 | 0.059277 | 0.059277 | 0.0 | 0.60 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11659 | 0.11659 | 0.11659 | 0.0 | 1.19 Other | | 0.01473 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333652 ave 333652 max 333652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333652 Ave neighs/atom = 166.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83710742864, Press = -0.789354058027769 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8088.1132 -8088.1132 -8165.2203 -8165.2203 298.41252 298.41252 23398.438 23398.438 -2188.3739 -2188.3739 155000 -8090.0555 -8090.0555 -8164.4822 -8164.4822 288.03867 288.03867 23395.231 23395.231 -2061.5229 -2061.5229 Loop time of 9.08123 on 1 procs for 1000 steps with 2000 atoms Performance: 9.514 ns/day, 2.523 hours/ns, 110.117 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9123 | 8.9123 | 8.9123 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038897 | 0.038897 | 0.038897 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11506 | 0.11506 | 0.11506 | 0.0 | 1.27 Other | | 0.01493 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333718 ave 333718 max 333718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333718 Ave neighs/atom = 166.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856966263418, Press = -0.464320202819826 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8090.0555 -8090.0555 -8164.4822 -8164.4822 288.03867 288.03867 23395.231 23395.231 -2061.5229 -2061.5229 156000 -8087.6095 -8087.6095 -8163.8167 -8163.8167 294.92975 294.92975 23377.021 23377.021 -589.77543 -589.77543 Loop time of 9.08556 on 1 procs for 1000 steps with 2000 atoms Performance: 9.510 ns/day, 2.524 hours/ns, 110.065 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8577 | 8.8577 | 8.8577 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078992 | 0.078992 | 0.078992 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13415 | 0.13415 | 0.13415 | 0.0 | 1.48 Other | | 0.01471 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333540 ave 333540 max 333540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333540 Ave neighs/atom = 166.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857756230352, Press = -0.213382028607112 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8087.6095 -8087.6095 -8163.8167 -8163.8167 294.92975 294.92975 23377.021 23377.021 -589.77543 -589.77543 157000 -8089.7483 -8089.7483 -8165.7637 -8165.7637 294.18768 294.18768 23367.26 23367.26 -96.150064 -96.150064 Loop time of 9.2023 on 1 procs for 1000 steps with 2000 atoms Performance: 9.389 ns/day, 2.556 hours/ns, 108.668 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 | 9.0129 | 9.0129 | 9.0129 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039123 | 0.039123 | 0.039123 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13536 | 0.13536 | 0.13536 | 0.0 | 1.47 Other | | 0.01489 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841779060883, Press = -0.0512249620001093 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8089.7483 -8089.7483 -8165.7637 -8165.7637 294.18768 294.18768 23367.26 23367.26 -96.150064 -96.150064 158000 -8087.9766 -8087.9766 -8163.6949 -8163.6949 293.03738 293.03738 23379.234 23379.234 -782.76695 -782.76695 Loop time of 8.13949 on 1 procs for 1000 steps with 2000 atoms Performance: 10.615 ns/day, 2.261 hours/ns, 122.858 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 | 7.9721 | 7.9721 | 7.9721 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039541 | 0.039541 | 0.039541 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.11289 | 0.11289 | 0.11289 | 0.0 | 1.39 Other | | 0.01488 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333874 ave 333874 max 333874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333874 Ave neighs/atom = 166.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843553900736, Press = 0.113837749903098 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8087.9766 -8087.9766 -8163.6949 -8163.6949 293.03738 293.03738 23379.234 23379.234 -782.76695 -782.76695 159000 -8086.1848 -8086.1848 -8164.4137 -8164.4137 302.7543 302.7543 23331.291 23331.291 2442.2629 2442.2629 Loop time of 9.67921 on 1 procs for 1000 steps with 2000 atoms Performance: 8.926 ns/day, 2.689 hours/ns, 103.314 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.51 | 9.51 | 9.51 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039512 | 0.039512 | 0.039512 | 0.0 | 0.41 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.11478 | 0.11478 | 0.11478 | 0.0 | 1.19 Other | | 0.01492 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333546 ave 333546 max 333546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333546 Ave neighs/atom = 166.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850671168365, Press = 0.609838877567224 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8086.1848 -8086.1848 -8164.4137 -8164.4137 302.7543 302.7543 23331.291 23331.291 2442.2629 2442.2629 160000 -8088.3021 -8088.3021 -8166.0549 -8166.0549 300.91167 300.91167 23330.853 23330.853 2167.0952 2167.0952 Loop time of 9.17001 on 1 procs for 1000 steps with 2000 atoms Performance: 9.422 ns/day, 2.547 hours/ns, 109.051 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 | 8.9823 | 8.9823 | 8.9823 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05882 | 0.05882 | 0.05882 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.094163 | 0.094163 | 0.094163 | 0.0 | 1.03 Other | | 0.03473 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333854 ave 333854 max 333854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333854 Ave neighs/atom = 166.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871744540343, Press = -0.10317189063593 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8088.3021 -8088.3021 -8166.0549 -8166.0549 300.91167 300.91167 23330.853 23330.853 2167.0952 2167.0952 161000 -8089.3814 -8089.3814 -8163.9992 -8163.9992 288.77829 288.77829 23342.005 23342.005 1433.7379 1433.7379 Loop time of 10.5549 on 1 procs for 1000 steps with 2000 atoms Performance: 8.186 ns/day, 2.932 hours/ns, 94.743 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.243 | 10.243 | 10.243 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079912 | 0.079912 | 0.079912 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2166 | 0.2166 | 0.2166 | 0.0 | 2.05 Other | | 0.0156 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334084 ave 334084 max 334084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334084 Ave neighs/atom = 167.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872146882748, Press = -0.230099263897232 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8089.3814 -8089.3814 -8163.9992 -8163.9992 288.77829 288.77829 23342.005 23342.005 1433.7379 1433.7379 162000 -8090.3891 -8090.3891 -8165.3716 -8165.3716 290.1904 290.1904 23353.621 23353.621 796.53554 796.53554 Loop time of 9.73671 on 1 procs for 1000 steps with 2000 atoms Performance: 8.874 ns/day, 2.705 hours/ns, 102.704 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5658 | 9.5658 | 9.5658 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060258 | 0.060258 | 0.060258 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.095675 | 0.095675 | 0.095675 | 0.0 | 0.98 Other | | 0.01492 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333840 ave 333840 max 333840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333840 Ave neighs/atom = 166.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881956776779, Press = -0.382048944178545 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8090.3891 -8090.3891 -8165.3716 -8165.3716 290.1904 290.1904 23353.621 23353.621 796.53554 796.53554 163000 -8086.8851 -8086.8851 -8164.9733 -8164.9733 302.20942 302.20942 23363.629 23363.629 146.78723 146.78723 Loop time of 9.01002 on 1 procs for 1000 steps with 2000 atoms Performance: 9.589 ns/day, 2.503 hours/ns, 110.988 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7291 | 8.7291 | 8.7291 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078974 | 0.078974 | 0.078974 | 0.0 | 0.88 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18635 | 0.18635 | 0.18635 | 0.0 | 2.07 Other | | 0.0156 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894880735943, Press = -0.351449733646869 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8086.8851 -8086.8851 -8164.9733 -8164.9733 302.20942 302.20942 23363.629 23363.629 146.78723 146.78723 164000 -8090.6485 -8090.6485 -8165.1807 -8165.1807 288.4475 288.4475 23366.84 23366.84 -221.3658 -221.3658 Loop time of 9.92706 on 1 procs for 1000 steps with 2000 atoms Performance: 8.703 ns/day, 2.758 hours/ns, 100.735 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5776 | 9.5776 | 9.5776 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099698 | 0.099698 | 0.099698 | 0.0 | 1.00 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.23483 | 0.23483 | 0.23483 | 0.0 | 2.37 Other | | 0.01488 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333846 ave 333846 max 333846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333846 Ave neighs/atom = 166.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891303527685, Press = -0.262278315071844 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8090.6485 -8090.6485 -8165.1807 -8165.1807 288.4475 288.4475 23366.84 23366.84 -221.3658 -221.3658 165000 -8087.1128 -8087.1128 -8163.3578 -8163.3578 295.07606 295.07606 23384.507 23384.507 -960.44607 -960.44607 Loop time of 8.89635 on 1 procs for 1000 steps with 2000 atoms Performance: 9.712 ns/day, 2.471 hours/ns, 112.406 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6819 | 8.6819 | 8.6819 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039351 | 0.039351 | 0.039351 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13998 | 0.13998 | 0.13998 | 0.0 | 1.57 Other | | 0.03507 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333800 ave 333800 max 333800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333800 Ave neighs/atom = 166.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881614127436, Press = -0.331490733106268 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8087.1128 -8087.1128 -8163.3578 -8163.3578 295.07606 295.07606 23384.507 23384.507 -960.44607 -960.44607 166000 -8091.4517 -8091.4517 -8165.6835 -8165.6835 287.28466 287.28466 23379.408 23379.408 -944.93852 -944.93852 Loop time of 7.71345 on 1 procs for 1000 steps with 2000 atoms Performance: 11.201 ns/day, 2.143 hours/ns, 129.644 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5636 | 7.5636 | 7.5636 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040088 | 0.040088 | 0.040088 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.094969 | 0.094969 | 0.094969 | 0.0 | 1.23 Other | | 0.0148 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333660 ave 333660 max 333660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333660 Ave neighs/atom = 166.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887260959747, Press = -0.0677068040009842 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8091.4517 -8091.4517 -8165.6835 -8165.6835 287.28466 287.28466 23379.408 23379.408 -944.93852 -944.93852 167000 -8087.1022 -8087.1022 -8163.1463 -8163.1463 294.29868 294.29868 23366.269 23366.269 212.28531 212.28531 Loop time of 9.39293 on 1 procs for 1000 steps with 2000 atoms Performance: 9.198 ns/day, 2.609 hours/ns, 106.463 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2126 | 9.2126 | 9.2126 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 1.32 Other | | 0.01585 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333980 ave 333980 max 333980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333980 Ave neighs/atom = 166.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872188345231, Press = 0.152523469139126 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8087.1022 -8087.1022 -8163.1463 -8163.1463 294.29868 294.29868 23366.269 23366.269 212.28531 212.28531 168000 -8089.4794 -8089.4794 -8164.9769 -8164.9769 292.18323 292.18323 23330.436 23330.436 2510.7027 2510.7027 Loop time of 8.67341 on 1 procs for 1000 steps with 2000 atoms Performance: 9.961 ns/day, 2.409 hours/ns, 115.295 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4661 | 8.4661 | 8.4661 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061656 | 0.061656 | 0.061656 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.49 Other | | 0.01606 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333760 ave 333760 max 333760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333760 Ave neighs/atom = 166.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875635955841, Press = 0.0645342022231283 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8089.4794 -8089.4794 -8164.9769 -8164.9769 292.18323 292.18323 23330.436 23330.436 2510.7027 2510.7027 169000 -8087.9901 -8087.9901 -8162.8537 -8162.8537 289.7298 289.7298 23337.426 23337.426 1902.1585 1902.1585 Loop time of 9.61971 on 1 procs for 1000 steps with 2000 atoms Performance: 8.982 ns/day, 2.672 hours/ns, 103.953 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4038 | 9.4038 | 9.4038 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062182 | 0.062182 | 0.062182 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11796 | 0.11796 | 0.11796 | 0.0 | 1.23 Other | | 0.03573 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334138 ave 334138 max 334138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334138 Ave neighs/atom = 167.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894659199512, Press = -0.235817075988266 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8087.9901 -8087.9901 -8162.8537 -8162.8537 289.7298 289.7298 23337.426 23337.426 1902.1585 1902.1585 170000 -8088.9334 -8088.9334 -8165.2078 -8165.2078 295.18961 295.18961 23365.78 23365.78 56.122746 56.122746 Loop time of 9.54611 on 1 procs for 1000 steps with 2000 atoms Performance: 9.051 ns/day, 2.652 hours/ns, 104.755 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3748 | 9.3748 | 9.3748 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039949 | 0.039949 | 0.039949 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.096362 | 0.096362 | 0.096362 | 0.0 | 1.01 Other | | 0.03494 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333864 ave 333864 max 333864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333864 Ave neighs/atom = 166.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901986662366, Press = -0.325556159385987 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8088.9334 -8088.9334 -8165.2078 -8165.2078 295.18961 295.18961 23365.78 23365.78 56.122746 56.122746 171000 -8090.6894 -8090.6894 -8165.4988 -8165.4988 289.52006 289.52006 23369.763 23369.763 -398.46447 -398.46447 Loop time of 8.6883 on 1 procs for 1000 steps with 2000 atoms Performance: 9.944 ns/day, 2.413 hours/ns, 115.097 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5324 | 8.5324 | 8.5324 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040834 | 0.040834 | 0.040834 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.098674 | 0.098674 | 0.098674 | 0.0 | 1.14 Other | | 0.01638 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334046 ave 334046 max 334046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334046 Ave neighs/atom = 167.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918591465394, Press = -0.347570913656679 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8090.6894 -8090.6894 -8165.4988 -8165.4988 289.52006 289.52006 23369.763 23369.763 -398.46447 -398.46447 172000 -8087.3026 -8087.3026 -8162.8999 -8162.8999 292.56945 292.56945 23377.219 23377.219 -800.88218 -800.88218 Loop time of 8.57394 on 1 procs for 1000 steps with 2000 atoms Performance: 10.077 ns/day, 2.382 hours/ns, 116.632 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.373 | 8.373 | 8.373 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041037 | 0.041037 | 0.041037 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14499 | 0.14499 | 0.14499 | 0.0 | 1.69 Other | | 0.0149 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333852 ave 333852 max 333852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333852 Ave neighs/atom = 166.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919954536775, Press = -0.381047483726015 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8087.3026 -8087.3026 -8162.8999 -8162.8999 292.56945 292.56945 23377.219 23377.219 -800.88218 -800.88218 173000 -8090.5157 -8090.5157 -8166.5157 -8166.5157 294.12775 294.12775 23371.54 23371.54 -735.00204 -735.00204 Loop time of 8.93575 on 1 procs for 1000 steps with 2000 atoms Performance: 9.669 ns/day, 2.482 hours/ns, 111.910 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7202 | 8.7202 | 8.7202 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13795 | 0.13795 | 0.13795 | 0.0 | 1.54 Other | | 0.01589 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333640 ave 333640 max 333640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333640 Ave neighs/atom = 166.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924475273314, Press = -0.225592419508742 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8090.5157 -8090.5157 -8166.5157 -8166.5157 294.12775 294.12775 23371.54 23371.54 -735.00204 -735.00204 174000 -8093.1139 -8093.1139 -8168.4084 -8168.4084 291.39757 291.39757 23371.892 23371.892 -986.1536 -986.1536 Loop time of 8.35934 on 1 procs for 1000 steps with 2000 atoms Performance: 10.336 ns/day, 2.322 hours/ns, 119.627 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 | 8.1671 | 8.1671 | 8.1671 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080007 | 0.080007 | 0.080007 | 0.0 | 0.96 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.096865 | 0.096865 | 0.096865 | 0.0 | 1.16 Other | | 0.01533 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333924 ave 333924 max 333924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333924 Ave neighs/atom = 166.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919562347415, Press = -0.456955519945061 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8093.1139 -8093.1139 -8168.4084 -8168.4084 291.39757 291.39757 23371.892 23371.892 -986.1536 -986.1536 175000 -8088.4063 -8088.4063 -8164.5997 -8164.5997 294.87619 294.87619 23387.479 23387.479 -1449.6023 -1449.6023 Loop time of 7.03522 on 1 procs for 1000 steps with 2000 atoms Performance: 12.281 ns/day, 1.954 hours/ns, 142.142 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.881 | 6.881 | 6.881 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041243 | 0.041243 | 0.041243 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.097289 | 0.097289 | 0.097289 | 0.0 | 1.38 Other | | 0.01565 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334012 ave 334012 max 334012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334012 Ave neighs/atom = 167.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912924253415, Press = -0.393222546206686 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8088.4063 -8088.4063 -8164.5997 -8164.5997 294.87619 294.87619 23387.479 23387.479 -1449.6023 -1449.6023 176000 -8085.4154 -8085.4154 -8163.8559 -8163.8559 303.57273 303.57273 23411.351 23411.351 -2956.8148 -2956.8148 Loop time of 10.8762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.944 ns/day, 3.021 hours/ns, 91.944 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1746 | 0.1746 | 0.1746 | 0.0 | 1.61 Other | | 0.03497 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333632 ave 333632 max 333632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333632 Ave neighs/atom = 166.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911257797034, Press = -0.161263303902033 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8085.4154 -8085.4154 -8163.8559 -8163.8559 303.57273 303.57273 23411.351 23411.351 -2956.8148 -2956.8148 177000 -8090.188 -8090.188 -8163.5825 -8163.5825 284.04418 284.04418 23391.71 23391.71 -1830.2087 -1830.2087 Loop time of 15.6625 on 1 procs for 1000 steps with 2000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.847 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077673 | 0.077673 | 0.077673 | 0.0 | 0.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.41225 | 0.41225 | 0.41225 | 0.0 | 2.63 Other | | 0.01418 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333428 ave 333428 max 333428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333428 Ave neighs/atom = 166.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926665447481, Press = 0.0888334640114344 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8090.188 -8090.188 -8163.5825 -8163.5825 284.04418 284.04418 23391.71 23391.71 -1830.2087 -1830.2087 178000 -8083.6318 -8083.6318 -8163.9789 -8163.9789 310.9517 310.9517 23370.727 23370.727 119.407 119.407 Loop time of 15.8207 on 1 procs for 1000 steps with 2000 atoms Performance: 5.461 ns/day, 4.395 hours/ns, 63.208 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.461 | 15.461 | 15.461 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077117 | 0.077117 | 0.077117 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26796 | 0.26796 | 0.26796 | 0.0 | 1.69 Other | | 0.01441 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333416 ave 333416 max 333416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333416 Ave neighs/atom = 166.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935937352098, Press = 0.113469961403038 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8083.6318 -8083.6318 -8163.9789 -8163.9789 310.9517 310.9517 23370.727 23370.727 119.407 119.407 179000 -8091.3894 -8091.3894 -8166.1004 -8166.1004 289.13946 289.13946 23357.91 23357.91 180.98294 180.98294 Loop time of 15.4102 on 1 procs for 1000 steps with 2000 atoms Performance: 5.607 ns/day, 4.281 hours/ns, 64.892 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.126 | 15.126 | 15.126 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11705 | 0.11705 | 0.11705 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.87 Other | | 0.03401 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333772 ave 333772 max 333772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333772 Ave neighs/atom = 166.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943766336769, Press = -0.242092246231206 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8091.3894 -8091.3894 -8166.1004 -8166.1004 289.13946 289.13946 23357.91 23357.91 180.98294 180.98294 180000 -8088.8561 -8088.8561 -8166.2195 -8166.2195 299.40452 299.40452 23364.705 23364.705 -133.32905 -133.32905 Loop time of 16.0119 on 1 procs for 1000 steps with 2000 atoms Performance: 5.396 ns/day, 4.448 hours/ns, 62.454 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.787 | 15.787 | 15.787 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057822 | 0.057822 | 0.057822 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.83 Other | | 0.03411 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333986 ave 333986 max 333986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333986 Ave neighs/atom = 166.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942113831505, Press = -0.316005420536111 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8088.8561 -8088.8561 -8166.2195 -8166.2195 299.40452 299.40452 23364.705 23364.705 -133.32905 -133.32905 181000 -8092.004 -8092.004 -8167.9693 -8167.9693 293.99344 293.99344 23355.329 23355.329 114.56781 114.56781 Loop time of 17.1749 on 1 procs for 1000 steps with 2000 atoms Performance: 5.031 ns/day, 4.771 hours/ns, 58.224 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11808 | 0.11808 | 0.11808 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.204 | 0.204 | 0.204 | 0.0 | 1.19 Other | | 0.0141 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333808 ave 333808 max 333808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333808 Ave neighs/atom = 166.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927550357273, Press = -0.47937983899207 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8092.004 -8092.004 -8167.9693 -8167.9693 293.99344 293.99344 23355.329 23355.329 114.56781 114.56781 182000 -8089.9032 -8089.9032 -8165.2964 -8165.2964 291.77947 291.77947 23376.216 23376.216 -801.84129 -801.84129 Loop time of 15.8065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.466 ns/day, 4.391 hours/ns, 63.265 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.492 | 15.492 | 15.492 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17265 | 0.17265 | 0.17265 | 0.0 | 1.09 Other | | 0.03425 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334016 ave 334016 max 334016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334016 Ave neighs/atom = 167.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932484900073, Press = -0.547421027866007 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8089.9032 -8089.9032 -8165.2964 -8165.2964 291.77947 291.77947 23376.216 23376.216 -801.84129 -801.84129 183000 -8087.0276 -8087.0276 -8164.5762 -8164.5762 300.12119 300.12119 23414.968 23414.968 -3367.8539 -3367.8539 Loop time of 16.2056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.331 ns/day, 4.502 hours/ns, 61.707 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.763 | 15.763 | 15.763 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 0.74 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26865 | 0.26865 | 0.26865 | 0.0 | 1.66 Other | | 0.05409 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333768 ave 333768 max 333768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333768 Ave neighs/atom = 166.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932880659227, Press = -0.486459748692354 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8087.0276 -8087.0276 -8164.5762 -8164.5762 300.12119 300.12119 23414.968 23414.968 -3367.8539 -3367.8539 184000 -8090.094 -8090.094 -8163.7516 -8163.7516 285.06272 285.06272 23393.349 23393.349 -1897.6991 -1897.6991 Loop time of 16.4687 on 1 procs for 1000 steps with 2000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.721 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08874 | 0.08874 | 0.08874 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2923 | 0.2923 | 0.2923 | 0.0 | 1.77 Other | | 0.02408 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333590 ave 333590 max 333590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333590 Ave neighs/atom = 166.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947532715182, Press = -0.116255782579511 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8090.094 -8090.094 -8163.7516 -8163.7516 285.06272 285.06272 23393.349 23393.349 -1897.6991 -1897.6991 185000 -8086.8194 -8086.8194 -8163.7055 -8163.7055 297.55734 297.55734 23379.257 23379.257 -840.91017 -840.91017 Loop time of 16.5982 on 1 procs for 1000 steps with 2000 atoms Performance: 5.205 ns/day, 4.611 hours/ns, 60.248 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.234 | 16.234 | 16.234 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057924 | 0.057924 | 0.057924 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25177 | 0.25177 | 0.25177 | 0.0 | 1.52 Other | | 0.05409 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333588 ave 333588 max 333588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333588 Ave neighs/atom = 166.794 Neighbor list builds = 0 Dangerous builds = 0 23365.239371529 LAMMPS calculation completed