LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5321110 3.5321110 3.5321110 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.321110 35.321110 35.321110) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 44065.9406253475 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3221.0314 -3221.0314 -3296.7787 -3296.7787 293.15 293.15 44065.941 44065.941 1836.0463 1836.0463 1000 -3133.1378 -3133.1378 -3211.7086 -3211.7086 304.07709 304.07709 44925.784 44925.784 -453.25147 -453.25147 Loop time of 44.7597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.930 ns/day, 12.433 hours/ns, 22.342 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.492 | 44.492 | 44.492 | 0.0 | 99.40 Neigh | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.25 Comm | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.05 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.28 Other | | 0.009928 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3275.00 ave 3275 max 3275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120718.0 ave 120718 max 120718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120718 Ave neighs/atom = 60.359000 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3133.1378 -3133.1378 -3211.7086 -3211.7086 304.07709 304.07709 44925.784 44925.784 -453.25147 -453.25147 2000 -3141.0779 -3141.0779 -3216.627 -3216.627 292.38275 292.38275 44479.186 44479.186 364.22951 364.22951 Loop time of 48.2574 on 1 procs for 1000 steps with 2000 atoms Performance: 1.790 ns/day, 13.405 hours/ns, 20.722 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.936 | 47.936 | 47.936 | 0.0 | 99.33 Neigh | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.32 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 0.05 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.27 Other | | 0.009693 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3271.00 ave 3271 max 3271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121062.0 ave 121062 max 121062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121062 Ave neighs/atom = 60.531000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3152.0256 -3152.0256 -3221.0522 -3221.0522 267.14014 267.14014 44347.607 44347.607 373.53814 373.53814 3000 -3146.2425 -3146.2425 -3216.2449 -3216.2449 270.91638 270.91638 44684.556 44684.556 -275.54492 -275.54492 Loop time of 46.0192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.877 ns/day, 12.783 hours/ns, 21.730 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.778 | 45.778 | 45.778 | 0.0 | 99.48 Neigh | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.23 Comm | 0.042677 | 0.042677 | 0.042677 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.085193 | 0.085193 | 0.085193 | 0.0 | 0.19 Other | | 0.00978 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398.00 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120972.0 ave 120972 max 120972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120972 Ave neighs/atom = 60.486000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3146.2425 -3146.2425 -3216.2449 -3216.2449 270.91638 270.91638 44684.556 44684.556 -275.54492 -275.54492 4000 -3151.7548 -3151.7548 -3220.9569 -3220.9569 267.81921 267.81921 44524.169 44524.169 -85.557834 -85.557834 Loop time of 47.8145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.807 ns/day, 13.282 hours/ns, 20.914 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.471 | 47.471 | 47.471 | 0.0 | 99.28 Neigh | 0.20221 | 0.20221 | 0.20221 | 0.0 | 0.42 Comm | 0.026717 | 0.026717 | 0.026717 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.10468 | 0.10468 | 0.10468 | 0.0 | 0.22 Other | | 0.01007 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3275.00 ave 3275 max 3275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120834.0 ave 120834 max 120834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120834 Ave neighs/atom = 60.417000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3151.7548 -3151.7548 -3220.9569 -3220.9569 267.81921 267.81921 44524.169 44524.169 -85.557834 -85.557834 5000 -3146.1813 -3146.1813 -3218.7906 -3218.7906 281.00535 281.00535 44516.862 44516.862 120.85658 120.85658 Loop time of 48.4266 on 1 procs for 1000 steps with 2000 atoms Performance: 1.784 ns/day, 13.452 hours/ns, 20.650 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.168 | 48.168 | 48.168 | 0.0 | 99.47 Neigh | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.21 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.25 Other | | 0.00973 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318.00 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121322.0 ave 121322 max 121322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121322 Ave neighs/atom = 60.661000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 275.41125181303, Press = 121.350237578466 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3146.1813 -3146.1813 -3218.7906 -3218.7906 281.00535 281.00535 44516.862 44516.862 120.85658 120.85658 6000 -3151.6829 -3151.6829 -3219.4355 -3219.4355 262.20975 262.20975 44498.318 44498.318 84.336924 84.336924 Loop time of 45.3681 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.602 hours/ns, 22.042 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 | 45.103 | 45.103 | 45.103 | 0.0 | 99.42 Neigh | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.27 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.05 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.24 Other | | 0.009578 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3294.00 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121136.0 ave 121136 max 121136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121136 Ave neighs/atom = 60.568000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.487293549619, Press = 41.7613269755035 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3151.6829 -3151.6829 -3219.4355 -3219.4355 262.20975 262.20975 44498.318 44498.318 84.336924 84.336924 7000 -3145.9429 -3145.9429 -3218.1924 -3218.1924 279.61314 279.61314 44769.966 44769.966 -511.73237 -511.73237 Loop time of 46.2431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.868 ns/day, 12.845 hours/ns, 21.625 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- Pair | 48.629 | 48.629 | 48.629 | 0.0 | 99.41 Neigh | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.26 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 0.05 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.26 Other | | 0.009771 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391.00 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121012.0 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121012 Ave neighs/atom = 60.506000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.463420835008, Press = -3.53566182753638 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3159.8417 -3159.8417 -3225.7664 -3225.7664 255.13542 255.13542 44273.369 44273.369 241.86031 241.86031 8000 -3155.9792 -3155.9792 -3223.1752 -3223.1752 260.05556 260.05556 44761.958 44761.958 -849.5965 -849.5965 Loop time of 46.1828 on 1 procs for 1000 steps with 2000 atoms Performance: 1.871 ns/day, 12.829 hours/ns, 21.653 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 | 45.879 | 45.879 | 45.879 | 0.0 | 99.34 Neigh | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.27 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.32 Other | | 0.009779 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287.00 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120700.0 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 60.350000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.40653429909, Press = -10.5118368095105 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3155.9792 -3155.9792 -3223.1752 -3223.1752 260.05556 260.05556 44761.958 44761.958 -849.5965 -849.5965 9000 -3155.7806 -3155.7806 -3222.9822 -3222.9822 260.07741 260.07741 44197.705 44197.705 605.57316 605.57316 Loop time of 47.0473 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.069 hours/ns, 21.255 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.744 | 46.744 | 46.744 | 0.0 | 99.36 Neigh | 0.14351 | 0.14351 | 0.14351 | 0.0 | 0.31 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.27 Other | | 0.009621 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121278.0 ave 121278 max 121278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121278 Ave neighs/atom = 60.639000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 254.046367436141, Press = -10.1528978315868 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3155.7806 -3155.7806 -3222.9822 -3222.9822 260.07741 260.07741 44197.705 44197.705 605.57316 605.57316 10000 -3160.3325 -3160.3325 -3225.9023 -3225.9023 253.76203 253.76203 44405.164 44405.164 -125.49954 -125.49954 Loop time of 46.2308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.842 hours/ns, 21.631 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.985 | 45.985 | 45.985 | 0.0 | 99.47 Neigh | 0.1051 | 0.1051 | 0.1051 | 0.0 | 0.23 Comm | 0.043207 | 0.043207 | 0.043207 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.087482 | 0.087482 | 0.087482 | 0.0 | 0.19 Other | | 0.009811 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121082.0 ave 121082 max 121082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121082 Ave neighs/atom = 60.541000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.966404052355, Press = 0.690474016391945 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3160.3325 -3160.3325 -3225.9023 -3225.9023 253.76203 253.76203 44405.164 44405.164 -125.49954 -125.49954 11000 -3160.541 -3160.541 -3226.4833 -3226.4833 255.20376 255.20376 44450.311 44450.311 -219.08778 -219.08778 Loop time of 47.0777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.835 ns/day, 13.077 hours/ns, 21.241 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.802 | 46.802 | 46.802 | 0.0 | 99.41 Neigh | 0.13456 | 0.13456 | 0.13456 | 0.0 | 0.29 Comm | 0.043009 | 0.043009 | 0.043009 | 0.0 | 0.09 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.088773 | 0.088773 | 0.088773 | 0.0 | 0.19 Other | | 0.009708 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334.00 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120842.0 ave 120842 max 120842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120842 Ave neighs/atom = 60.421000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 254.107242548997, Press = -6.00086535219253 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3160.541 -3160.541 -3226.4833 -3226.4833 255.20376 255.20376 44450.311 44450.311 -219.08778 -219.08778 12000 -3157.4191 -3157.4191 -3224.527 -3224.527 259.71415 259.71415 44277.616 44277.616 355.47463 355.47463 Loop time of 46.8474 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.346 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.598 | 46.598 | 46.598 | 0.0 | 99.47 Neigh | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.23 Comm | 0.023164 | 0.023164 | 0.023164 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088143 | 0.088143 | 0.088143 | 0.0 | 0.19 Other | | 0.0309 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322.00 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121206.0 ave 121206 max 121206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121206 Ave neighs/atom = 60.603000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 254.037666559527, Press = -0.731992293830637 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3157.4191 -3157.4191 -3224.527 -3224.527 259.71415 259.71415 44277.616 44277.616 355.47463 355.47463 13000 -3160.8482 -3160.8482 -3226.411 -3226.411 253.73473 253.73473 44417.458 44417.458 -193.61345 -193.61345 Loop time of 47.2617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.128 hours/ns, 21.159 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 | 46.999 | 46.999 | 46.999 | 0.0 | 99.44 Neigh | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.26 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.23 Other | | 0.009984 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308.00 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120914.0 ave 120914 max 120914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120914 Ave neighs/atom = 60.457000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.902672906943, Press = -2.94203353217335 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3160.8482 -3160.8482 -3226.411 -3226.411 253.73473 253.73473 44417.458 44417.458 -193.61345 -193.61345 14000 -3156.4727 -3156.4727 -3223.6751 -3223.6751 260.08045 260.08045 44196.932 44196.932 535.39408 535.39408 Loop time of 46.152 on 1 procs for 1000 steps with 2000 atoms Performance: 1.872 ns/day, 12.820 hours/ns, 21.668 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.889 | 45.889 | 45.889 | 0.0 | 99.43 Neigh | 0.12207 | 0.12207 | 0.12207 | 0.0 | 0.26 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.24 Other | | 0.009597 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379.00 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121132.0 ave 121132 max 121132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121132 Ave neighs/atom = 60.566000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.973384204971, Press = -1.34879810582248 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3156.4727 -3156.4727 -3223.6751 -3223.6751 260.08045 260.08045 44196.932 44196.932 535.39408 535.39408 15000 -3159.7286 -3159.7286 -3224.5403 -3224.5403 250.82809 250.82809 44673.025 44673.025 -766.73893 -766.73893 Loop time of 49.1281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.647 hours/ns, 20.355 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.859 | 48.859 | 48.859 | 0.0 | 99.45 Neigh | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.22 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 0.05 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.26 Other | | 0.009944 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314.00 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120662.0 ave 120662 max 120662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120662 Ave neighs/atom = 60.331000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.772823215579, Press = 1.31073125152435 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3159.7286 -3159.7286 -3224.5403 -3224.5403 250.82809 250.82809 44673.025 44673.025 -766.73893 -766.73893 16000 -3159.9037 -3159.9037 -3226.4979 -3226.4979 257.7264 257.7264 44309.931 44309.931 124.57563 124.57563 Loop time of 45.9662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.880 ns/day, 12.768 hours/ns, 21.755 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.635 | 45.635 | 45.635 | 0.0 | 99.28 Neigh | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.33 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.1075 | 0.1075 | 0.1075 | 0.0 | 0.23 Other | | 0.02976 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121062.0 ave 121062 max 121062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121062 Ave neighs/atom = 60.531000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.683372998163, Press = -2.84095738967549 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3159.9037 -3159.9037 -3226.4979 -3226.4979 257.7264 257.7264 44309.931 44309.931 124.57563 124.57563 17000 -3159.7895 -3159.7895 -3225.8374 -3225.8374 255.61207 255.61207 44377.859 44377.859 23.854549 23.854549 Loop time of 46.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.044 hours/ns, 21.296 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.681 | 46.681 | 46.681 | 0.0 | 99.41 Neigh | 0.13473 | 0.13473 | 0.13473 | 0.0 | 0.29 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.23 Other | | 0.009821 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121046.0 ave 121046 max 121046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121046 Ave neighs/atom = 60.523000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.706271686891, Press = -0.140299495646576 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3159.7895 -3159.7895 -3225.8374 -3225.8374 255.61207 255.61207 44377.859 44377.859 23.854549 23.854549 18000 -3157.9532 -3157.9532 -3223.6449 -3223.6449 254.23375 254.23375 44470.604 44470.604 -140.25651 -140.25651 Loop time of 43.8403 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.178 hours/ns, 22.810 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.593 | 43.593 | 43.593 | 0.0 | 99.44 Neigh | 0.12375 | 0.12375 | 0.12375 | 0.0 | 0.28 Comm | 0.023435 | 0.023435 | 0.023435 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090181 | 0.090181 | 0.090181 | 0.0 | 0.21 Other | | 0.009926 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288.00 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120730.0 ave 120730 max 120730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120730 Ave neighs/atom = 60.365000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.759967917448, Press = -2.59118239158452 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3157.9532 -3157.9532 -3223.6449 -3223.6449 254.23375 254.23375 44470.604 44470.604 -140.25651 -140.25651 19000 -3159.7177 -3159.7177 -3225.0321 -3225.0321 252.77343 252.77343 44285.082 44285.082 243.09656 243.09656 Loop time of 44.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.887 | 43.887 | 43.887 | 0.0 | 99.44 Neigh | 0.11373 | 0.11373 | 0.11373 | 0.0 | 0.26 Comm | 0.033284 | 0.033284 | 0.033284 | 0.0 | 0.08 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.08845 | 0.08845 | 0.08845 | 0.0 | 0.20 Other | | 0.009964 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382.00 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121048.0 ave 121048 max 121048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121048 Ave neighs/atom = 60.524000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.787385566332, Press = 0.187020762558947 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3159.7177 -3159.7177 -3225.0321 -3225.0321 252.77343 252.77343 44285.082 44285.082 243.09656 243.09656 20000 -3156.6802 -3156.6802 -3224.1059 -3224.1059 260.94453 260.94453 44661.67 44661.67 -615.40379 -615.40379 Loop time of 42.3521 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.764 hours/ns, 23.612 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.11 | 42.11 | 42.11 | 0.0 | 99.43 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 0.24 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.25 Other | | 0.0098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259.00 ave 3259 max 3259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120926.0 ave 120926 max 120926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120926 Ave neighs/atom = 60.463000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.743700644863, Press = -2.86395385722506 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3156.6802 -3156.6802 -3224.1059 -3224.1059 260.94453 260.94453 44661.67 44661.67 -615.40379 -615.40379 21000 -3159.3466 -3159.3466 -3225.1809 -3225.1809 254.78542 254.78542 44203.198 44203.198 511.76983 511.76983 Loop time of 43.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.005 hours/ns, 23.139 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.975 | 42.975 | 42.975 | 0.0 | 99.44 Neigh | 0.099451 | 0.099451 | 0.099451 | 0.0 | 0.23 Comm | 0.042859 | 0.042859 | 0.042859 | 0.0 | 0.10 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.089179 | 0.089179 | 0.089179 | 0.0 | 0.21 Other | | 0.009805 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121060.0 ave 121060 max 121060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121060 Ave neighs/atom = 60.530000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.742488581429, Press = -0.954341287283895 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3159.3466 -3159.3466 -3225.1809 -3225.1809 254.78542 254.78542 44203.198 44203.198 511.76983 511.76983 22000 -3158.3919 -3158.3919 -3225.2175 -3225.2175 258.62211 258.62211 44492.732 44492.732 -246.6267 -246.6267 Loop time of 42.526 on 1 procs for 1000 steps with 2000 atoms Performance: 2.032 ns/day, 11.813 hours/ns, 23.515 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.288 | 42.288 | 42.288 | 0.0 | 99.44 Neigh | 0.11585 | 0.11585 | 0.11585 | 0.0 | 0.27 Comm | 0.022946 | 0.022946 | 0.022946 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088996 | 0.088996 | 0.088996 | 0.0 | 0.21 Other | | 0.009913 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121016.0 ave 121016 max 121016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121016 Ave neighs/atom = 60.508000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.66953931011, Press = -0.173979400741901 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3158.3919 -3158.3919 -3225.2175 -3225.2175 258.62211 258.62211 44492.732 44492.732 -246.6267 -246.6267 23000 -3160.8911 -3160.8911 -3225.2174 -3225.2174 248.94935 248.94935 44327.281 44327.281 144.32517 144.32517 Loop time of 42.8498 on 1 procs for 1000 steps with 2000 atoms Performance: 2.016 ns/day, 11.903 hours/ns, 23.337 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.568 | 42.568 | 42.568 | 0.0 | 99.34 Neigh | 0.14152 | 0.14152 | 0.14152 | 0.0 | 0.33 Comm | 0.023027 | 0.023027 | 0.023027 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.25 Other | | 0.009802 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308.00 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120966.0 ave 120966 max 120966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120966 Ave neighs/atom = 60.483000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.520601370702, Press = -1.34545685195715 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3160.8911 -3160.8911 -3225.2174 -3225.2174 248.94935 248.94935 44327.281 44327.281 144.32517 144.32517 24000 -3158.6069 -3158.6069 -3224.7572 -3224.7572 256.00835 256.00835 44397.827 44397.827 -42.645638 -42.645638 Loop time of 40.6242 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.285 hours/ns, 24.616 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.369 | 40.369 | 40.369 | 0.0 | 99.37 Neigh | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.33 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 0.06 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.088237 | 0.088237 | 0.088237 | 0.0 | 0.22 Other | | 0.01003 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120986.0 ave 120986 max 120986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120986 Ave neighs/atom = 60.493000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.421805856413, Press = -0.491468449062767 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3158.6069 -3158.6069 -3224.7572 -3224.7572 256.00835 256.00835 44397.827 44397.827 -42.645638 -42.645638 25000 -3158.8382 -3158.8382 -3225.278 -3225.278 257.12866 257.12866 44423.578 44423.578 -97.231048 -97.231048 Loop time of 40.0153 on 1 procs for 1000 steps with 2000 atoms Performance: 2.159 ns/day, 11.115 hours/ns, 24.990 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.769 | 39.769 | 39.769 | 0.0 | 99.38 Neigh | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.26 Comm | 0.023059 | 0.023059 | 0.023059 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.27 Other | | 0.009785 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299.00 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120904.0 ave 120904 max 120904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120904 Ave neighs/atom = 60.452000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.418717890408, Press = -0.58741400894456 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3158.8382 -3158.8382 -3225.278 -3225.278 257.12866 257.12866 44423.578 44423.578 -97.231048 -97.231048 26000 -3160.6127 -3160.6127 -3224.1815 -3224.1815 246.01748 246.01748 44370.373 44370.373 -6.7340275 -6.7340275 Loop time of 39.4335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.191 ns/day, 10.954 hours/ns, 25.359 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.217 | 39.217 | 39.217 | 0.0 | 99.45 Neigh | 0.095015 | 0.095015 | 0.095015 | 0.0 | 0.24 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088712 | 0.088712 | 0.088712 | 0.0 | 0.22 Other | | 0.009831 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334.00 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120782.0 ave 120782 max 120782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120782 Ave neighs/atom = 60.391000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.431516470088, Press = -2.12791733708429 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3160.6127 -3160.6127 -3224.1815 -3224.1815 246.01748 246.01748 44370.373 44370.373 -6.7340275 -6.7340275 27000 -3159.1882 -3159.1882 -3225.7442 -3225.7442 257.57843 257.57843 44296.155 44296.155 187.2159 187.2159 Loop time of 38.3883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.251 ns/day, 10.663 hours/ns, 26.050 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.16 | 38.16 | 38.16 | 0.0 | 99.40 Neigh | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.28 Comm | 0.023129 | 0.023129 | 0.023129 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087573 | 0.087573 | 0.087573 | 0.0 | 0.23 Other | | 0.00972 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338.00 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121064.0 ave 121064 max 121064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121064 Ave neighs/atom = 60.532000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.448066449547, Press = 0.784921438781099 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3159.1882 -3159.1882 -3225.7442 -3225.7442 257.57843 257.57843 44296.155 44296.155 187.2159 187.2159 28000 -3160.2168 -3160.2168 -3226.7236 -3226.7236 257.38815 257.38815 44498.882 44498.882 -341.08006 -341.08006 Loop time of 39.8749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.076 hours/ns, 25.078 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.63 | 39.63 | 39.63 | 0.0 | 99.39 Neigh | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.31 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.08807 | 0.08807 | 0.08807 | 0.0 | 0.22 Other | | 0.01098 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298.00 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120762.0 ave 120762 max 120762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120762 Ave neighs/atom = 60.381000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.34703855099, Press = -1.7106908369215 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3160.2168 -3160.2168 -3226.7236 -3226.7236 257.38815 257.38815 44498.882 44498.882 -341.08006 -341.08006 29000 -3158.4336 -3158.4336 -3224.1702 -3224.1702 254.40747 254.40747 44309.453 44309.453 223.65201 223.65201 Loop time of 39.6076 on 1 procs for 1000 steps with 2000 atoms Performance: 2.181 ns/day, 11.002 hours/ns, 25.248 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.365 | 39.365 | 39.365 | 0.0 | 99.39 Neigh | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.30 Comm | 0.023205 | 0.023205 | 0.023205 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.088134 | 0.088134 | 0.088134 | 0.0 | 0.22 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376.00 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121036.0 ave 121036 max 121036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121036 Ave neighs/atom = 60.518000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.269915459788, Press = -0.602022709265998 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3158.4336 -3158.4336 -3224.1702 -3224.1702 254.40747 254.40747 44309.453 44309.453 223.65201 223.65201 30000 -3163.2774 -3163.2774 -3226.856 -3226.856 246.0557 246.0557 44393.678 44393.678 -139.37905 -139.37905 Loop time of 40.0019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.160 ns/day, 11.112 hours/ns, 24.999 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.655 | 38.655 | 38.655 | 0.0 | 99.37 Neigh | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.27 Comm | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.11 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.088338 | 0.088338 | 0.088338 | 0.0 | 0.23 Other | | 0.00965 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391.00 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121148.0 ave 121148 max 121148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121148 Ave neighs/atom = 60.574000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 292.941086184053, Press = 0.0451507538958854 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3137.1134 -3137.1134 -3212.824 -3212.824 293.00794 293.00794 44658.886 44658.886 65.21937 65.21937 31000 -3133.4131 -3133.4131 -3210.4775 -3210.4775 298.24693 298.24693 44840.631 44840.631 -251.55789 -251.55789 Loop time of 39.4834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.968 hours/ns, 25.327 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.237 | 39.237 | 39.237 | 0.0 | 99.38 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.27 Comm | 0.042659 | 0.042659 | 0.042659 | 0.0 | 0.11 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087962 | 0.087962 | 0.087962 | 0.0 | 0.22 Other | | 0.009668 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259.00 ave 3259 max 3259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120968.0 ave 120968 max 120968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120968 Ave neighs/atom = 60.484000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.009670958755, Press = -0.875018029021485 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3133.4131 -3133.4131 -3210.4775 -3210.4775 298.24693 298.24693 44840.631 44840.631 -251.55789 -251.55789 32000 -3138.2511 -3138.2511 -3216.0819 -3216.0819 301.21328 301.21328 44655.507 44655.507 21.281839 21.281839 Loop time of 36.7737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.350 ns/day, 10.215 hours/ns, 27.193 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.542 | 36.542 | 36.542 | 0.0 | 99.37 Neigh | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.30 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.088166 | 0.088166 | 0.088166 | 0.0 | 0.24 Other | | 0.009673 | | | 0.03 Nlocal: 2000.00 ave 2000 max : 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121048.0 ave 121048 max 121048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121048 Ave neighs/atom = 60.524000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 332.980029531883, Press = 2.26534869155435 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3116.31 -3116.31 -3202.8737 -3202.8737 335.01044 335.01044 45150.991 45150.991 -513.9043 -513.9043 33000 -3110.3414 -3110.3414 -3196.4095 -3196.4095 333.09236 333.09236 45176.564 45176.564 -206.70384 -206.70384 Loop time of 35.9306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.405 ns/day, 9.981 hours/ns, 27.831 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.684 | 35.684 | 35.684 | 0.0 | 99.31 Neigh | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.35 Comm | 0.023137 | 0.023137 | 0.023137 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088883 | 0.088883 | 0.088883 | 0.0 | 0.25 Other | | 0.009388 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273.00 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120952.0 ave 120952 max 120952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120952 Ave neighs/atom = 60.476000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.056948056519, Press = 1.06797000009678 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3110.3414 -3110.3414 -3196.4095 -3196.4095 333.09236 333.09236 45176.564 45176.564 -206.70384 -206.70384 34000 -3115.0743 -3115.0743 -3200.0522 -3200.0522 328.87332 328.87332 44980.709 44980.709 109.1735 109.1735 Loop time of 34.9423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.706 hours/ns, 28.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.707 | 34.707 | 34.707 | 0.0 | 99.33 Neigh | 0.11608 | 0.11608 | 0.11608 | 0.0 | 0.33 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087617 | 0.087617 | 0.087617 | 0.0 | 0.25 Other | | 0.009242 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3267.00 ave 3267 max 3267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121048.0 ave 121048 max 121048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121048 Ave neighs/atom = 60.524000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.129416882751, Press = 0.642369896160451 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3115.0743 -3115.0743 -3200.0522 -3200.0522 328.87332 328.87332 44980.709 44980.709 109.1735 109.1735 35000 -3114.7956 -3114.7956 -3199.5896 -3199.5896 328.16153 328.16153 44972.725 44972.725 111.25702 111.25702 Loop time of 34.1335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.531 ns/day, 9.482 hours/ns, 29.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.902 | 33.902 | 33.902 | 0.0 | 99.32 Neigh | 0.11374 | 0.11374 | 0.11374 | 0.0 | 0.33 Comm | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.085847 | 0.085847 | 0.085847 | 0.0 | 0.25 Other | | 0.009227 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121300.0 ave 121300 max 121300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121300 Ave neighs/atom = 60.650000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.080163069554, Press = 1.7947074556569 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3114.7956 -3114.7956 -3199.5896 -3199.5896 328.16153 328.16153 44972.725 44972.725 111.25702 111.25702 36000 -3112.7587 -3112.7587 -3199.743 -3199.743 336.63813 336.63813 45142.504 45142.504 -254.46627 -254.46627 Loop time of 34.4564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.571 hours/ns, 29.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.226 | 34.226 | 34.226 | 0.0 | 99.33 Neigh | 0.11188 | 0.11188 | 0.11188 | 0.0 | 0.32 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.07 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.086583 | 0.086583 | 0.086583 | 0.0 | 0.25 Other | | 0.009214 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281.00 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120886.0 ave 120886 max 120886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120886 Ave neighs/atom = 60.443000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.022269495021, Press = 0.92556391023004 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3112.7587 -3112.7587 -3199.743 -3199.743 336.63813 336.63813 45142.504 45142.504 -254.46627 -254.46627 37000 -3114.3337 -3114.3337 -3200.1637 -3200.1637 332.17119 332.17119 45127.18 45127.18 -214.47434 -214.47434 Loop time of 34.6075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.613 hours/ns, 28.895 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.376 | 34.376 | 34.376 | 0.0 | 99.33 Neigh | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.32 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.086968 | 0.086968 | 0.086968 | 0.0 | 0.25 Other | | 0.00918 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309.00 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120724.0 ave 120724 max 120724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120724 Ave neighs/atom = 60.362000 Neighbor list builds = 24 Dangerous builds = 0 45002.5783698648 LAMMPS calculation completed