LAMMPS (24 Jan 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 = 3.18057 3.18057 3.18057 Created orthogonal box = (0 0 0) to (31.8057 31.8057 31.8057) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00068593 secs Initial system volume: 32174.6944849008 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 = 8.78363 ghost atom cutoff = 8.78363 binsize = 4.39181, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.78363 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 -16469.839 -16469.839 -16555.922 -16555.922 333.15 333.15 32174.694 32174.694 2857.7189 2857.7189 1000 -16381.057 -16381.057 -16469.804 -16469.804 343.45991 343.45991 32288.518 32288.518 1955.2456 1955.2456 Loop time of 13.0737 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.632 hours/ns, 76.489 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059508 | 0.059508 | 0.059508 | 0.0 | 0.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.17289 | 0.17289 | 0.17289 | 0.0 | 1.32 Other | | 0.04052 | | | 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: 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 -16381.057 -16381.057 -16469.804 -16469.804 343.45991 343.45991 32288.518 32288.518 1955.2456 1955.2456 2000 -16381.341 -16381.341 -16463.902 -16463.902 319.52008 319.52008 32314.084 32314.084 4.6340561 4.6340561 Loop time of 17.0611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.064 ns/day, 4.739 hours/ns, 58.613 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.61 | 16.61 | 16.61 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095043 | 0.095043 | 0.095043 | 0.0 | 0.56 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.31942 | 0.31942 | 0.31942 | 0.0 | 1.87 Other | | 0.037 | | | 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: 336050 ave 336050 max 336050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336050 Ave neighs/atom = 168.025 Neighbor list builds = 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 -16412.979 -16412.979 -16481.014 -16481.014 263.30211 263.30211 32272.879 32272.879 1656.4616 1656.4616 3000 -16415.6 -16415.6 -16484.642 -16484.642 267.19864 267.19864 32300.144 32300.144 -1451.821 -1451.821 Loop time of 12.6403 on 1 procs for 1000 steps with 2000 atoms Performance: 6.835 ns/day, 3.511 hours/ns, 79.112 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.321 | 12.321 | 12.321 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071935 | 0.071935 | 0.071935 | 0.0 | 0.57 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.2191 | 0.2191 | 0.2191 | 0.0 | 1.73 Other | | 0.0283 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 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 -16415.6 -16415.6 -16484.642 -16484.642 267.19864 267.19864 32300.144 32300.144 -1451.821 -1451.821 4000 -16413.948 -16413.948 -16483.022 -16483.022 267.32214 267.32214 32308.966 32308.966 -2107.8207 -2107.8207 Loop time of 14.8764 on 1 procs for 1000 steps with 2000 atoms Performance: 5.808 ns/day, 4.132 hours/ns, 67.221 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 | 14.469 | 14.469 | 14.469 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091082 | 0.091082 | 0.091082 | 0.0 | 0.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30062 | 0.30062 | 0.30062 | 0.0 | 2.02 Other | | 0.01581 | | | 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: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 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 -16413.948 -16413.948 -16483.022 -16483.022 267.32214 267.32214 32308.966 32308.966 -2107.8207 -2107.8207 5000 -16416.095 -16416.095 -16484.042 -16484.042 262.96061 262.96061 32304.556 32304.556 -1888.1529 -1888.1529 Loop time of 16.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.839 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.868 | 15.868 | 15.868 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062736 | 0.062736 | 0.062736 | 0.0 | 0.39 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22115 | 0.22115 | 0.22115 | 0.0 | 1.37 Other | | 0.01964 | | | 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 267.601504827865, Press = -5.5908619591299 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 -16416.095 -16416.095 -16484.042 -16484.042 262.96061 262.96061 32304.556 32304.556 -1888.1529 -1888.1529 6000 -16413.682 -16413.682 -16484.735 -16484.735 274.98039 274.98039 32296.735 32296.735 -1100.5728 -1100.5728 Loop time of 15.4177 on 1 procs for 1000 steps with 2000 atoms Performance: 5.604 ns/day, 4.283 hours/ns, 64.861 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.979 | 14.979 | 14.979 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26367 | 0.26367 | 0.26367 | 0.0 | 1.71 Other | | 0.01625 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867080487986, Press = -4.01637266459038 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 -16413.682 -16413.682 -16484.735 -16484.735 274.98039 274.98039 32296.735 32296.735 -1100.5728 -1100.5728 7000 -16415.831 -16415.831 -16485.944 -16485.944 271.34096 271.34096 32285.089 32285.089 -113.33277 -113.33277 Loop time of 12.3753 on 1 procs for 1000 steps with 2000 atoms Performance: 6.982 ns/day, 3.438 hours/ns, 80.806 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.942 | 11.942 | 11.942 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.96 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28682 | 0.28682 | 0.28682 | 0.0 | 2.32 Other | | 0.02812 | | | 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 00 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.767215791042, Press = -39.5583038703753 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 -16405.881 -16405.881 -16481.217 -16481.217 291.55971 291.55971 32300.197 32300.197 -883.81381 -883.81381 8000 -16401.231 -16401.231 -16479.03 -16479.03 301.08904 301.08904 32318.096 32318.096 -2349.4204 -2349.4204 Loop time of 14.9648 on 1 procs for 1000 steps with 2000 atoms Performance: 5.774 ns/day, 4.157 hours/ns, 66.823 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 | 14.637 | 14.637 | 14.637 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12488 | 0.12488 | 0.12488 | 0.0 | 0.83 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 1.16 Other | | 0.02845 | | | 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652427609027, Press = -17.8155211913663 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 -16401.231 -16401.231 -16479.03 -16479.03 301.08904 301.08904 32318.096 32318.096 -2349.4204 -2349.4204 9000 -16404.108 -16404.108 -16479.428 -16479.428 291.49566 291.49566 32303.109 32303.109 -925.10746 -925.10746 Loop time of 14.6262 on 1 procs for 1000 steps with 2000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.370 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.33 | 14.33 | 14.33 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059217 | 0.059217 | 0.059217 | 0.0 | 0.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22192 | 0.22192 | 0.22192 | 0.0 | 1.52 Other | | 0.01524 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016463623203, Press = -0.304765669494753 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 -16404.108 -16404.108 -16479.428 -16479.428 291.49566 291.49566 32303.109 32303.109 -925.10746 -925.10746 10000 -16403.648 -16403.648 -16477.626 -16477.626 286.30218 286.30218 32268.872 32268.872 2515.492 2515.492 Loop time of 16.5999 on 1 procs for 1000 steps with 2000 atoms Performance: 5.205 ns/day, 4.611 hours/ns, 60.241 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.143 | 16.143 | 16.143 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098023 | 0.098023 | 0.098023 | 0.0 | 0.59 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.32581 | 0.32581 | 0.32581 | 0.0 | 1.96 Other | | 0.0333 | | | 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: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032632846827, Press = 0.492549483895204 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 -16403.648 -16403.648 -16477.626 -16477.626 286.30218 286.30218 32268.872 32268.872 2515.492 2515.492 11000 -16405.893 -16405.893 -16481.244 -16481.244 291.61758 291.61758 32250.18 32250.18 4064.1403 4064.1403 Loop time of 15.6529 on 1 procs for 1000 steps with 2000 atoms Performance: 5.520 ns/day, 4.348 hours/ns, 63.886 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060154 | 0.060154 | 0.060154 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 2.24 Other | | 0.04157 | | | 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: 336048 ave 336048 max 336048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336048 Ave neighs/atom = 168.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91091721549, Press = -9.89378380090589 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 -16405.893 -16405.893 -16481.244 -16481.244 291.61758 291.61758 32250.18 32250.18 4064.1403 4064.1403 12000 -16404.461 -16404.461 -16480.04 -16480.04 292.50148 292.50148 32295.552 32295.552 -342.80999 -342.80999 Loop time of 12.4124 on 1 procs for 1000 steps with 2000 atoms Performance: 6.961 ns/day, 3.448 hours/ns, 80.565 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.152 | 12.152 | 12.152 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058855 | 0.058855 | 0.058855 | 0.0 | 0.47 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18635 | 0.18635 | 0.18635 0.0 | 2.03 Other | | 0.01589 | | | 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: 336034 ave 336034 max 336034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336034 Ave neighs/atom = 168.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.79906002679, Press = -8.42467844016093 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 -16384.01 -16384.01 -16468.172 -16468.172 325.7164 325.7164 32325.396 32325.396 -1656.9125 -1656.9125 13000 -16383.15 -16383.15 -16467.566 -16467.566 326.6982 326.6982 32336.726 32336.726 -2686.3563 -2686.3563 Loop time of 14.4985 on 1 procs for 1000 steps with 2000 atoms Performance: 5.959 ns/day, 4.027 hours/ns, 68.972 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 | 14.172 | 14.172 | 14.172 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091944 | 0.091944 | 0.091944 | 0.0 | 0.63 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.19717 | 0.19717 | 0.19717 | 0.0 | 1.36 Other | | 0.0377 | | | 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: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.859373345983, Press = -15.9744906443417 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 -16383.15 -16383.15 -16467.566 -16467.566 326.6982 326.6982 32336.726 32336.726 -2686.3563 -2686.3563 14000 -16385.834 -16385.834 -16470.864 -16470.864 329.07371 329.07371 32293.746 32293.746 1203.1902 1203.1902 Loop time of 17.2681 on 1 procs for 1000 steps with 2000 atoms Performance: 5.003 ns/day, 4.797 hours/ns, 57.910 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 | 16.818 | 16.818 | 16.818 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090254 | 0.090254 | 0.090254 | 0.0 | 0.52 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29252 | 0.29252 | 0.29252 | 0.0 | 1.69 Other | | 0.06737 | | | 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.904304032092, Press = -12.492552645654 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 P PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16402.239 -16402.239 -16479.651 -16479.651 299.59271 299.59271 32307.472 32307.472 -1410.9161 -1410.9161 15000 -16409.72 -16409.72 -16480.857 -16480.857 275.30968 275.30968 32283.802 32283.802 650.3433 650.3433 Loop time of 14.2097 on 1 procs for 1000 steps with 2000 atoms Performance: 6.080 ns/day, 3.947 hours/ns, 70.375 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096403 | 0.096403 | 0.096403 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2243 | 0.2243 | 0.2243 | 0.0 | 1.58 Other | | 0.02815 | | | 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: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.46337823851, Press = -0.875852811632138 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 -16409.72 -16409.72 -16480.857 -16480.857 275.30968 275.30968 32283.802 32283.802 650.3433 650.3433 16000 -16402.653 -16402.653 -16477.173 -16477.173 288.40109 288.40109 32238.421 32238.421 5557.6603 5557.6603 Loop time of 13.2865 on 1 procs for 1000 steps with 2000 atoms Performance: 6.503 ns/day, 3.691 hours/ns, 75.265 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14514 | 0.14514 | 0.14514 | 0.0 | 1.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25449 | 0.25449 | 0.25449 | 0.0 | 1.92 Other | | 0.03354 | | | 0.25 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: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.367179402613, Press = -2.86616982276809 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 -16402.653 -16402.653 -16477.173 -16477.173 288.40109 288.40109 32238.421 32238.421 5557.6603 5557.6603 17000 -16407.33 -16407.33 -16480.602 -16480.602 283.57083 283.57083 32283.582 32283.582 751.84908 751.84908 Loop time of 13.291 on 1 procs for 1000 steps with 2000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.239 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.949 | 12.949 | 12.949 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098342 | 0.098342 | 0.098342 | 0.0 | 0.74 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22797 | 0.22797 | 0.22797 | 0.0 | 1.72 Other | | 0.01569 | | | 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: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.388497504394, Press = -6.95870765765452 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 -16407.33 -16407.33 -16480.602 -16480.602 283.57083 283.57083 32283.582 32283.582 751.84908 751.84908 18000 -16403.32 -16403.32 -16480.071 -16480.071 297.03325 297.03325 32312.573 32312.573 -1939.7215 -1939.7215 Loop time of 14.2151 on 1 procs for 1000 steps with 2000 atoms Performance: 6.078 ns/day, 3.949 hours/ns, 70.348 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 | 13.803 | 13.803 | 13.803 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27971 | 0.27971 | 0.27971 | 0.0 | 1.97 Other | | 0.02845 | | | 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: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.335639868296, Press = -5.59414257096752 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 -16403.32 -16403.32 -16480.071 -16480.071 297.03325 297.03325 32312.573 32312.573 -1939.7215 -1939.7215 19000 -16406.411 -16406.411 -16481.86 -16481.86 291.99542 291.99542 32312.445 32312.445 -2192.2707 -2192.2707 Loop time of 16.106 on 1 procs for 1000 steps with 2000 atoms Performance: 5.364 ns/day, 4.474 hours/ns, 62.089 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.702 | 15.702 | 15.702 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080455 | 0.080455 | 0.080455 | 0.0 | 0.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29485 | 0.29485 | 0.29485 | 0.0 | 1.83 Other | | 0.02847 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.261833115146, Press = -2.78186992618212 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 -16406.411 -16406.411 -16481.86 -16481.86 291.99542 291.99542 32312.445 32312.445 -2192.2707 -2192.2707 20000 -16403.078 -16403.078 -16480.574 -16480.574 299.9168 299.9168 32295.132 32295.132 -195.24185 -195.24185 Loop time of 12.8951 on 1 procs for 1000 steps with 2000 atoms Performance: 6.700 ns/day, 3.582 hours/ns, 77.549 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24331 | 0.24331 | 0.24331 | 0.0 | 1.89 Other | | 0.04417 | | | 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.297474969333, Press = -1.20939722024085 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 -16403.078 -16403.078 -16480.574 -16480.574 299.9168 299.9168 32295.132 32295.132 -195.24185 -195.24185 21000 -16405.151 -16405.151 -16479.848 -16479.848 289.08346 289.08346 32263.532 32263.532 2860.1926 2860.1926 Loop time of 14.226 on 1 procs for 1000 steps with 2000 atoms Performance: 6.073 ns/day, 3.952 hours/ns, 70.294 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.941 | 13.941 | 13.941 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081435 | 0.081435 | 0.081435 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 1.32 Other | | 0.0159 | | | 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: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.182052962119, Press = 0.107755084908354 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 -16405.151 -16405.151 -16479.848 -16479.848 289.08346 289.08346 32263.532 32263.532 2860.1926 2860.1926 22000 -16405.629 -16405.629 -16481.448 -16481.448 293.42675 293.42675 32250.782 32250.782 3968.5326 3968.5326 Loop time of 11.1539 on 1 procs for 1000 steps with 2000 atoms Performance: 7.746 ns/day, 3.098 hours/ns, 89.655 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084175 | 0.084175 | 0.084175 | 0.0 | 0.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21658 | 0.21658 | 0.21658 | 0.0 | 1.94 Other | | 0.02546 | | | 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: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.174224193623, Press = -3.96266540041962 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 -16405.629 -16405.629 -16481.448 -16481.448 293.42675 293.42675 32250.782 32250.782 3968.5326 3968.5326 23000 -16402.155 -16402.155 -16478.966 -16478.966 297.26477 297.26477 32297.902 32297.902 -391.01963 -391.01963 Loop time of 12.6182 on 1 procs for 1000 steps with 2000 atoms Performance: 6.847 ns/day, 3.505 hours/ns, 79.250 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.271 | 12.271 | 12.271 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081871 | 0.081871 | 0.081871 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20936 | 0.20936 | 0.20936 | 0.0 | 1.66 Other | | 0.05567 | | | 0.44 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.104922375329, Press = -4.99530320643674 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 -16402.155 -16402.155 -16478.966 -16478.966 297.26477 297.26477 32297.902 32297.902 -391.01963 -391.01963 24000 -16404.087 -16404.087 -16478.589 -16478.589 288.32877 288.32877 32309.785 32309.785 -1560.4659 -1560.4659 Loop time of 14.511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.954 ns/day, 4.031 hours/ns, 68.913 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077817 | 0.077817 | 0.077817 | 0.0 | 0.54 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23912 | 0.23912 | 0.23912 | 0.0 | 1.65 Other | | 0.01515 | | | 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: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.159049622107, Press = -3.38490540363349 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 -16404.087 -16404.087 -16478.589 -16478.589 288.32877 288.32877 32309.785 32309.785 -1560.4659 -1560.4659 25000 -16408.527 -16408.527 -16482.377 -16482.377 285.80672 285.80672 32311.515 32311.515 -2122.3552 -2122.3552 Loop time of 14.1609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.101 ns/day, 3.934 hours/ns, 70.617 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085543 | 0.085543 | 0.085543 | 0.0 | 0.60 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2457 | 0.2457 | 0.2457 | 0.0 | 1.74 Other | | 0.01569 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.165811898681, Press = -1.20695119120365 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 -16408.527 -16408.527 -16482.377 -16482.377 285.80672 285.80672 32311.515 32311.515 -2122.3552 -2122.3552 26000 -16403.096 -16403.096 -16481.058 -16481.058 301.72215 301.72215 32289.561 32289.561 259.39895 259.39895 Loop time of 13.9593 on 1 procs for 1000 steps with 2000 atoms Performance: 6.189 ns/day, 3.878 hours/ns, 71.637 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.646 | 13.646 | 13.646 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.73 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.19658 | 0.19658 | 0.19658 | 0.0 | 1.41 Other | | 0.01527 | | | 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: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.099448237985, Press = -0.660400680387913 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 -16403.096 -16403.096 -16481.058 -16481.058 301.72215 301.72215 32289.561 32289.561 259.39895 259.39895 27000 -16404.037 -16404.037 -16479.547 -16479.547 292.23122 292.23122 32264.841 32264.841 2860.2886 2860.2886 Loop time of 12.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 6.734 ns/day, 3.564 hours/ns, 77.946 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.51 | 12.51 | 12.51 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063288 | 0.063288 | 0.063288 | 0.0 | 0.49 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.21046 | 0.21046 | 0.21046 | 0.0 | 1.64 Other | | 0.04599 | | | 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: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.105076606358, Press = -1.54506612437051 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 -16404.037 -16404.037 -16479.547 -16479.547 292.23122 292.23122 32264.841 32264.841 2860.2886 2860.2886 28000 -16406.543 -16406.543 -16480.461 -16480.461 286.07078 286.07078 32277.652 32277.652 1463.3835 1463.3835 Loop time of 12.1124 on 1 procs for 1000 steps with 2000 atoms Performance: 7.133 ns/day, 3.365 hours/ns, 82.560 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 | 11.801 | 11.801 | 11.801 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077005 | 0.077005 | 0.077005 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20091 | 0.20091 | 0.20091 | 0.0 | 1.66 Other | | 0.03358 | | | 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: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.077537306248, Press = -3.56081034122699 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 -16406.543 -16406.543 -16480.461 -16480.461 286.07078 286.07078 32277.652 32277.652 1463.3835 1463.3835 29000 -16402.574 -16402.574 -16479.597 -16479.597 298.08591 298.08591 32314.563 32314.563 -2047.2615 -2047.2615 Loop time of 10.1317 on 1 procs for 1000 steps with 2000 atoms Performance: 8.528 ns/day, 2.814 hours/ns, 98.700 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9089 | 9.9089 | 9.9089 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060666 | 0.060666 | 0.060666 | 0.0 | 0.60 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14707 | 0.14707 | 0.14707 | 0.0 | 1.45 Other | | 0.01505 | | | 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: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.147168367231, Press = -3.92115118864058 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 -16402.574 -16402.574 -16479.597 -16479.597 298.08591 298.08591 32314.563 32314.563 -2047.2615 -2047.2615 30000 -16403.625 -16403.625 -16480.688 -16480.688 298.24331 298.24331 32321.875 32321.875 -2882.745 -2882.745 Loop time of 8.28336 on 1 procs for 1000 steps with 2000 atoms Performance: 10.431 ns/day, 2.301 hours/ns, 120.724 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0768 | 8.0768 | 8.0768 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045541 | 0.045541 | 0.045541 | 0.0 | 0.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 1.76 Other | | 0.01505 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.25763138143, Press = -1.52498020166119 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 -16403.625 -16403.625 -16480.688 -16480.688 298.24331 298.24331 32321.875 32321.875 -2882.745 -2882.745 31000 -16403.007 -16403.007 -16481.318 -16481.318 303.07114 303.07114 32298.242 32298.242 -634.99028 -634.99028 Loop time of 10.7228 on 1 procs for 1000 steps with 2000 atoms Performance: 8.058 ns/day, 2.979 hours/ns, 93.260 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058005 | 0.058005 | 0.058005 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18303 | 0.18303 | 0.18303 | 0.0 | 1.71 Other | | 0.02757 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.310783919613, Press = -0.657879101129555 Setting up Verlet run ... Unit style : metal Current step : 31000 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 31000 -16403.007 -16403.007 -16481.318 -16481.318 303.07114 303.07114 32298.242 32298.242 -634.99028 -634.99028 32000 -16404.972 -16404.972 -16480.875 -16480.875 293.75141 293.75141 32287.125 32287.125 427.60837 427.60837 Loop time of 10.0859 on 1 procs for 1000 steps with 2000 atoms Performance: 8.566 ns/day, 2.802 hours/ns, 99.148 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 | 9.8287 | 9.8287 | 9.8287 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046084 | 0.046084 | 0.046084 | 0.0 | 0.46 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19623 | 0.19623 | 0.19623 | 0.0 | 1.95 Other | | 0.0149 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.329746118732, Press = -1.53223263164069 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 -16404.972 -16404.972 -16480.875 -16480.875 293.75141 293.75141 32287.125 32287.125 427.60837 427.60837 33000 -16403.972 -16403.972 -16477.491 -16477.491 284.52918 284.52918 32289.97 32289.97 534.03133 534.03133 Loop time of 10.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.246 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088813 | 0.088813 | 0.088813 | 0.0 | 0.81 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26674 | 0.26674 | 0.26674 | 0.0 | 2.43 Other | | 0.02957 | | | 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: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.458794434394, Press = -1.28293796616465 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 -16403.972 -16403.972 -16477.491 -16477.491 284.52918 284.52918 32289.97 32289.97 534.03133 534.03133 34000 -16401.2 -16401.2 -16477.977 -16477.977 297.13809 297.13809 32289.569 32289.569 595.0296 595.0296 Loop time of 10.5248 on 1 procs for 1000 steps with 2000 atoms Performance: 8.209 ns/day, 2.924 hours/ns, 95.014 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total -------------------------------------- Pair | 9.8372 | 9.8372 | 9.8372 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058375 | 0.058375 | 0.058375 | 0.0 | 0.58 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16452 | 0.16452 | 0.16452 | 0.0 | 1.63 Other | | 0.01515 | | | 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: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390469497473, Press = 1.76891467846299 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 -16424.332 -16424.332 -16489.539 -16489.539 252.35856 252.35856 32312.369 32312.369 -3314.3989 -3314.3989 35000 -16421.914 -16421.914 -16488.307 -16488.307 256.94911 256.94911 32263.629 32263.629 1611.3005 1611.3005 Loop time of 16.2043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.332 ns/day, 4.501 hours/ns, 61.712 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.733 | 15.733 | 15.733 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31237 | 0.31237 | 0.31237 | 0.0 | 1.93 Other | | 0.03207 | | | 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: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393255234153, Press = 2.02307761045579 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 -16421.914 -16421.914 -16488.307 -16488.307 256.94911 256.94911 32263.629 32263.629 1611.3005 1611.3005 36000 -16424.718 -16424.718 -16490.414 -16490.414 254.2503 254.2503 32289.79 32289.79 -1215.7655 -1215.7655 Loop time of 9.9803 on 1 procs for 1000 steps with 2000 atoms Performance: 8.657 ns/day, 2.772 hours/ns, 100.197 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7134 | 9.7134 | 9.7134 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084539 | 0.084539 | 0.084539 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16743 | 0.16743 | 0.16743 | 0.0 | 1.68 Other | | 0.01491 | | | 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: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33600otal # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.635707391164, Press = -1.60717533558151 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 -16405.806 -16405.806 -16479.675 -16479.675 285.87859 285.87859 32296.626 32296.626 -438.49049 -438.49049 37000 -16404.006 -16404.006 -16479.906 -16479.906 293.74163 293.74163 32297.657 32297.657 -484.31853 -484.31853 Loop time of 10.2026 on 1 procs for 1000 steps with 2000 atoms Performance: 8.468 ns/day, 2.834 hours/ns, 98.014 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 | 9.9805 | 9.9805 | 9.9805 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045951 | 0.045951 | 0.045951 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 1.57 Other | | 0.01543 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.645586095368, Press = -0.328260265553977 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 -16404.006 -16404.006 -16479.906 -16479.906 293.74163 293.74163 32297.657 32297.657 -484.31853 -484.31853 38000 -16400.214 -16400.214 -16478.401 -16478.401 302.59176 302.59176 32269.113 32269.113 2542.0904 2542.0904 Loop time of 11.7123 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.253 hours/ns, 85.381 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045315 | 0.045315 | 0.045315 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 1.35 Other | | 0.01488 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.682298378527, Press = -0.426971974421563 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 -16400.214 -16400.214 -16478.401 -16478.401 302.59176 302.59176 32269.113 32269.113 2542.0904 2542.0904 39000 -16404.663 -16404.663 -16480.084 -16480.084 291.88639 291.88639 32258.782 32258.782 3355.7849 3355.7849 Loop r 1000 steps with 2000 atoms Performance: 7.039 ns/day, 3.410 hours/ns, 81.469 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.902 | 11.902 | 11.902 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13908 | 0.13908 | 0.13908 | 0.0 | 1.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21761 | 0.21761 | 0.21761 | 0.0 | 1.77 Other | | 0.01621 | | | 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: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326963158916, Press = 2.91546107519141 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 -16423.362 -16423.362 -16489.332 -16489.332 255.31229 255.31229 32261.234 32261.234 1717.3188 1717.3188 40000 -16426.787 -16426.787 -16490.887 -16490.887 248.07361 248.07361 32273.303 32273.303 333.07267 333.07267 Loop time of 20.9802 on 1 procs for 1000 steps with 2000 atoms Performance: 4.118 ns/day, 5.828 hours/ns, 47.664 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.407 | 20.407 | 20.407 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17908 | 0.17908 | 0.17908 | 0.0 | 0.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36528 | 0.36528 | 0.36528 | 0.0 | 1.74 Other | | 0.02868 | | | 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.294965236644, Press = 0.489221731144835 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 -16426.787 -16426.787 -16490.887 -16490.887 248.07361 248.07361 32273.303 32273.303 333.07267 333.07267 41000 -16424.848 -16424.848 -16491.119 -16491.119 256.47667 256.47667 32289.634 32289.634 -1204.1026 -1204.1026 Loop time of 12.8085 on 1 procs for 1000 steps with 2000 atoms Performance: 6.746 ns/day, 3.558 hours/ns, 78.073 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.49 | 12.49 | 12.49 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078627 | 0.078627 | 0.078627 | 0.0 | 0.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21152 | 0.21152 | 0.21152 | 0.0 | 1.65 Other | | 0.02835 | | | 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: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.28816394658, Press = 1.7509714413586 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 -16424.848 -16424.848 -16491.119 -16491.119 256.47667 256.47667 32289.634 32289.634 -1204.1026 -1204.1026 42000 -16425.648 -16425.648 -16490.886 -16490.886 252.47446 252.47446 32262.13 32262.13 1505.4281 1505.4281 Loop time of 12.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.900 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15337 | 0.15337 | 0.15337 | 0.0 | 1.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19471 | 0.19471 | 0.19471 | 0.0 | 1.52 Other | | 0.03334 | | | 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: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.201411550822, Press = 1.22626973586859 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 -16425.648 -16425.648 -16490.886 -16490.886 252.47446 252.47446 32262.13 32262.13 1505.4281 1505.4281 43000 -16424.963 -16424.963 -16490.137 -16490.137 252.22766 252.22766 32293.556 32293.556 -1544.9974 -1544.9974 Loop time of 9.43457 on 1 procs for 1000 steps with 2000 atoms Performance: 9.158 ns/day, 2.621 hours/ns, 105.993 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1717 | 9.1717 | 9.1717 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072601 | 0.072601 | 0.072601 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13875 | 0.13875 | 0.13875 | 0.0 | 1.47 Other | | 0.05146 | | | 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: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.213529565559, Press = 0.870077344667727 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 -16424.963 -16424.963 -16490.137 423 -16405.423 -16478.233 -16478.233 281.78398 281.78398 32289.471 32289.471 448.48878 448.48878 44000 -16402.465 -16402.465 -16479.083 -16479.083 296.52016 296.52016 32294.824 32294.824 -55.033281 -55.033281 Loop time of 14.3534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.019 ns/day, 3.987 hours/ns, 69.670 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.936 | 13.936 | 13.936 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27632 | 0.27632 | 0.27632 | 0.0 | 1.93 Other | | 0.02891 | | | 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: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033396222083, Press = -0.851098518708018 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 -16402.465 -16402.465 -16479.083 -16479.083 296.52016 296.52016 32294.824 32294.824 -55.033281 -55.033281 45000 -16404.829 -16404.829 -16478.921 -16478.921 286.74436 286.74436 32278.292 32278.292 1465.1222 1465.1222 Loop time of 12.8743 on 1 procs for 1000 steps with 2000 atoms Performance: 6.711 ns/day, 3.576 hours/ns, 77.674 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.575 | 12.575 | 12.575 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080316 | 0.080316 | 0.080316 | 0.0 | 0.62 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20359 | 0.20359 | 0.20359 | 0.0 | 1.58 Other | | 0.01578 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046179760644, Press = -1.3394436365525 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 -16404.829 -16404.829 -16478.921 -16478.921 286.74436 286.74436 32278.292 32278.292 1465.1222 1465.1222 46000 -16403.791 -16403.791 -16479.536 -16479.536 293.13879 293.13879 32286.268 32286.268 687.15953 687.15953 Loop time of 11.5686 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.441 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.337 | 11.337 | 11.337 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046225 | 0.046225 | 0.046225 | 0.0 | 0.40 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 1.40 Other | | 0.02413 | | | 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: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.121252926509, Press = -2.28994133797839 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 -16403.791 -16403.791 -16479.536 -16479.536 293.13879 293.13879 32286.268 32286.268 687.15953 687.15953 47000 -16408.46 -16408.46 -16482.89 -16482.89 288.05115 288.05115 32313.63 32313.63 -2501.9181 -2501.9181 Loop time of 7.43571 on 1 procs for 1000 steps with 2000 atoms Performance: 11.620 ns/day, 2.065 hours/ns, 134.486 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2572 | 7.2572 | 7.2572 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044997 | 0.044997 | 0.044997 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11874 | 0.11874 | 0.11874 | 0.0 | 1.60 Other | | 0.01476 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110368570742, Press = -2.56533065283022 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 -16408.46 -16408.46 -16482.89 -16482.89 288.05115 288.05115 32313.63 32313.63 -2501.9181 -2501.9181 48000 -16403.492 -16403.492 -16479.833 -16479.833 295.44966 295.44966 32324.47 32324.47 -3039.2215 -3039.2215 Loop time of 8.21993 on 1 procs for 1000 steps with 2000 atoms Performance: 10.511 ns/day, 2.283 hours/ns, 121.655 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9803 | 7.9803 | 7.9803 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 0.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 2.00 Other | | 0.01612 | | | 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: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.051861839898, Press = -1.07548962788697 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 -16403.492 -16403.492 -16479.833 -16479.833 295.44966 295.44966 32324.47 32324.47 -3039.2215 -3039.2215 49000 -16404.455 -16404.455 -16479.65 -16479.65 291.01134 291.01134 32295.635 32295.635 -274.02362 -274.02362 Loop time of 8.10313 on 1 procs for 1000 steps with 2000 atoms Performance: 10.663 ns/day, 2.251 hours/ns, 123.409 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8839 | 7.8839 | 7.8839 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045279 | 0.045279 | 0.045279 | 0.0 | 0.56 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 1.96 Other | | 0.01487 | | | 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: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.070390395631, Press = -0.724400849770773 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 -16404.455 -16404.455 -16479.65 -16479.65 291.01134 291.01134 32295.635 32295.635 -274.02362 -274.02362 50000 -16403.939 -16403.939 -16479.08 -16479.08 290.80135 290.80135 32285.663 32285.663 766.62226 766.62226 Loop time of 7.91553 on 1 procs for 1000 steps with 2000 atoms Performance: 10.915 ns/day, 2.199 hours/ns, 126.334 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7376 | 7.7376 | 7.7376 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04487 | 0.04487 | 0.04487 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11837 | 0.11837 | 0.11837 | 0.0 | 1.50 Other | | 0.01465 | | | 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073762031483, Press = -1.05325386243218 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 -16403.939 -16403.939 -16479.08 -16479.08 290.80135 290.80135 32285.663 32285.663 766.62226 766.62226 51000 -16401.021 -16401.021 -16476.892 -16476.892 293.62994 293.62994 32283.659 32283.659 1250.0839 1250.0839 Loop time of 8.33405 on 1 procs for 1000 steps with 2000 atoms Performance: 10.367 ns/day, 2.315 hours/ns, 119.990 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP thrin time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3808 | 7.3808 | 7.3808 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045282 | 0.045282 | 0.045282 | 0.0 | 0.60 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13231 | 0.13231 | 0.13231 | 0.0 | 1.75 Other | | 0.01511 | | | 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: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.19735198626, Press = 1.95805734227047 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 -16424.045 -16424.045 -16489.371 -16489.371 252.81665 252.81665 32260.222 32260.222 1761.0146 1761.0146 52000 -16426.584 -16426.584 -16492.001 -16492.001 253.16754 253.16754 32279.047 32279.047 -395.31327 -395.31327 Loop time of 11.0096 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.830 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 | 10.678 | 10.678 | 10.678 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 1.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19769 | 0.19769 | 0.19769 | 0.0 | 1.80 Other | | 0.01591 | | | 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: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.201393729556, Press = 0.591382992905442 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 -16426.584 -16426.584 -16492.001 -16492.001 253.16754 253.16754 32279.047 32279.047 -395.31327 -395.31327 53000 -16424.5 -16424.5 -16491.361 -16491.361 258.75814 258.75814 32275.182 32275.182 160.16465 160.16465 Loop time of 8.122 on 1 procs for 1000 steps with 2000 atoms Performance: 10.638 ns/day, 2.256 hours/ns, 123.122 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9156 | 7.9156 | 7.9156 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045698 | 0.045698 | 0.045698 | 0.0 | 0.56 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 1.80 Other | | 0.01486 | | | 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190544180237, Press = 1.24412347284442 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 -16424.5 -16424.5 -16491.361 -16491.361 258.75814 258.75814 32275.182 32275.182 160.16465 160.16465 54000 -16427.781 -16427.781 -16491.962 -16491.962 248.38789 248.38789 32270.527 32270.527 442.18171 442.18171 Loop time of 10.3908 on 1 procs for 1000 steps with 2000 atoms Performance: 8.315 ns/day, 2.886 hours/ns, 96.239 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.083 | 10.083 | 10.083 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082058 | 0.082058 | 0.082058 | 0.0 | 0.79 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2115 | 0.2115 | 0.2115 | 0.0 | 2.04 Other | | 0.01446 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151477770845, Press = 0.643377599851031 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 -16427.781 -16427.781 -16491.962 -16491.962 248.38789 248.38789 32270.527 32270.527 442.18171 442.18171 55000 -16423.98 -16423.98 -16489.815 -16489.815 254.78716 254.78716 32301.515 32301.515 -2360.5305 -2360.5305 Loop time of 8.532 on 1 procs for 1000 steps with 2000 atoms Performance: 10.127 ns/day, 2.370 hours/ns, 117.206 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3152 | 8.3152 | 8.3152 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055614 | 0.055614 | 0.055614 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14616 | 0.14616 | 0.14616 | 0.0 | 1.71 Other | | 0.01498 | | | 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120396356761, Press = 2.00132478819579 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 -16423.98 -16423.98 -16489.815 -16489.815 254.78716 254.78716 32301.515 32301.515 -2360.5305 -2360.5305 56000 -16428.972 -16428.972 -16493.306 -16493.306 248.97886 248.97886 32.289 336.63108 336.63108 32319.957 32319.957 -1015.5973 -1015.5973 Loop time of 8.28183 on 1 procs for 1000 steps with 2000 atoms Performance: 10.432 ns/day, 2.301 hours/ns, 120.746 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0511 | 8.0511 | 8.0511 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063869 | 0.063869 | 0.063869 | 0.0 | 0.77 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.14081 | 0.14081 | 0.14081 | 0.0 | 1.70 Other | | 0.02601 | | | 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.214115753709, Press = -1.16622766026277 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 -16381.306 -16381.306 -16468.289 -16468.289 336.63108 336.63108 32319.957 32319.957 -1015.5973 -1015.5973 57000 -16378.941 -16378.941 -16466.7 -16466.7 339.63591 339.63591 32325.327 32325.327 -1208.4739 -1208.4739 Loop time of 9.02115 on 1 procs for 1000 steps with 2000 atoms Performance: 9.577 ns/day, 2.506 hours/ns, 110.851 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8037 | 8.8037 | 8.8037 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058801 | 0.058801 | 0.058801 | 0.0 | 0.65 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14312 | 0.14312 | 0.14312 | 0.0 | 1.59 Other | | 0.01548 | | | 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: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208430869468, Press = -1.61483909838192 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 -16378.941 -16378.941 -16466.7 -16466.7 339.63591 339.63591 32325.327 32325.327 -1208.4739 -1208.4739 58000 -16380.917 -16380.917 -16468.806 -16468.806 340.13856 340.13856 32306.63 32306.63 346.58832 346.58832 Loop time of 9.14569 on 1 procs for 1000 steps with 2000 atoms Performance: 9.447 ns/day, 2.540 hours/ns, 109.341 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8727 | 8.8727 | 8.8727 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092453 | 0.092453 | 0.092453 | 0.0 | 1.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16571 | 0.16571 | 0.16571 | 0.0 | 1.81 Other | | 0.01477 | | | 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.21273756862, Press = -2.05291944989728 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 -16380.917 -16380.917 -16468.806 -16468.806 340.13856 340.13856 32306.63 32306.63 346.58832 346.58832 59000 -16390.295 -16390.295 -16472.726 -16472.726 319.0137 319.0137 32277.075 32277.075 2649.4274 2649.4274 Loop time of 9.81838 on 1 procs for 1000 steps with 2000 atoms Performance: 8.800 ns/day, 2.727 hours/ns, 101.850 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 | 9.591 | 9.591 | 9.591 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045401 | 0.045401 | 0.045401 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.156 | 0.156 | 0.156 | 0.0 | 1.59 Other | | 0.02593 | | | 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180415816176, Press = -1.46082906964982 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 -16390.295 -16390.295 -16472.726 -16472.726 319.0137 319.0137 32277.075 32277.075 2649.4274 2649.4274 60000 -16380.56 -16380.56 -16467.703 -16467.703 337.25372 337.25372 32291.154 32291.154 2003.3119 2003.3119 Loop time of 8.86643 on 1 procs for 1000 steps with 2000 atoms Performance: 9.745 ns/day, 2.463 hours/ns, 112.785 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6311 | 8.6311 | 8.6311 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076041 | 0.076041 | 0.076041 | 0.0 | 0.86 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14423 | 0.14423 | 0.14423 | 0.0 | 1.63 Other | | 0.01499 | | | 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.124461749832, Press = -0.546410448380446 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 -16380.56 -16380.56 -16467.703 -16467.703 337.25372 337.25372 32291.154 32291.154 2003.3119 2003.3119 61000 -16384.744 -16384.744 -16472.29 -16472.29 338.81153 338.81153 32327.477 32327.477 -2157.3689 -2157.3689 Loop time of 7.66888 on 1 procs for 1000 steps with 2000 atoms Performance: 11.266 ns/day, 2.130 hours/ns, 130.397 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4861 | 7.4861 | 7.4861 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045862 | 0.045862 | 0.045862 | 0.0 | 0.60 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 1.59 Other | | 0.01525 | | | 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: 336044 ave 336044 max 336044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336044 Ave neighs/atom = 168.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158501578848, Press = -0.477055665740868 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 -16384.744 -16384.744 -16472.29 -16472.29 338.81153 338.81153 32327.477 32327.477 -2157.3689 -2157.3689 62000 -16379.228 -16379.228 -16466.715 -16466.715 338.58487 338.58487 32374.127 32374.127 -6043.0222 -6043.0222 Loop time of 8.76255 on 1 procs for 1000 steps with 2000 atoms Performance: 9.860 ns/day, 2.434 hours/ns, 114.122 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 | 8.5343 | 8.5343 | 8.5343 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046643 | 0.046643 | 0.046643 | 0.0 | 0.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1662 | 0.1662 | 0.1662 | 0.0 | 1.90 Other | | 0.01539 | | | 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: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.214245598428, Press = -1.64447293123852 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 -16379.228 -16379.228 -16466.715 -16466.715 338.58487 338.58487 32374.127 32374.127 -6043.0222 -6043.0222 63000 -16380.219 -16380.219 -16466.595 -16466.595 334.28565 334.28565 32325.797 32325.797 -1413.6927 -1413.6927 Loop time of 9.88217 on 1 procs for 1000 steps with 2000 atoms Performance: 8.743 ns/day, 2.745 hours/ns, 101.192 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 | 9.6288 | 9.6288 | 9.6288 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075271 | 0.075271 | 0.075271 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 1.51 Other | | 0.02845 | | | 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: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.213346698676, Press = -2.68974436292268 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 -16380.219 -16380.219 -16466.595 -16466.595 334.28565 334.28565 32325.797 32325.797 -1413.6927 -1413.6927 64000 -16383.584 -16383.584 -16468.192 -16468.192 327.44276 327.44276 32283.156 32283.156 2611.0839 2611.0839 Loop time of 9.3304 on 1 procs for 1000 steps with 2000 atoms Performance: 9.260 ns/day, 2.592 hours/ns, 107.177 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 | 9.1131 | 9.1131 | 9.1131 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044456 | 0.044456 | 0.044456 | 0.0 | 0.48 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.15779 | 0.15779 | 0.15779 | 0.0 | 1.69 Other | | 0.01504 | | | 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.245378678551, Press = -1.34029140063106 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 -16383.584 -16383.584 -16468.192 -16468.192 327.44276 327.44276 32283.156 32283.156 2611.0839 2611.0839 65000 -16380.757 -16380.757 -16468.713 -16468.713 340.3967 340.3967 32285.213 32285.213 2369.3929 2369.3929 Loop time of 8.47031 on 1 procs for 1000 steps with 2000 atoms Performance: 10.200 ns/day, 2.353 hours/ns, 118.059 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2527 | 8.2527 | 8.2527 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071846 | 0.071846 | 0.071846 | 0.0 | 0.85 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13069 | 0.13069 | 0.13069 | 0.0 | 1.54 Other | | 0.01506 | | | 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: 336034 ave 336034 max 336034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336034 Ave neighs/atom = 168.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.299933855283, Press = -0.749797257142352 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 -16380.757 -16380.757 -16468.713 -16468.713 340.3967 340.3967 32285.213 32285.213 2369.3929 2369.3929 66000 -16383.646 -16383.646 -16469.155 -16469.155 330.92513 330.92513 32303.237 32303.237 572.04276 572.04276 Loop time of 8.78193 on 1 procs for 1000 steps with 2000 atoms Performance: 9.838 ns/day, 2.439 hours/ns, 113.870 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5375 | 8.5375 | 8.5375 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045499 | 0.045499 | 0.045499 | 0.0 | 0.52 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18385 | 0.18385 | 0.18385 | 0.0 | 2.09 Other | | 0.01499 | | | 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: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.29879272311, Press = -0.620656988519386 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 -16383.646 -16383.646 -16469.155 -16469.155 330.92513 330.92513 32303.237 32303.237 572.04276 572.04276 67000 -16382.656 -16382.656 -16469.678 -16469.678 336.78526 336.78526 32329.531 32329.531 -1996.2695 -1996.2695 Loop time of 8.40294 on 1 procs for 1000 steps with 2000 atoms Performance: 10.282 ns/day, 2.334 hours/ns, 119.006 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 | 8.1923 | 8.1923 | 8.1923 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046164 | 0.046164 | 0.046164 | 0.0 | 0.55 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14894 | 0.14894 | 0.14894 | 0.0 | 1.77 Other | | 0.0155 | | | 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.304702651634, Press = -1.05621037262557 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 -16382.656 -16382.656 -16469.678 -16469.678 336.78526 336.78526 32329.531 32329.531 -1996.2695 -1996.2695 68000 -16381.574 -16381.574 -16468.068 -16468.068 334.73871 334.73871 32338.177 32338.177 -2836.7914 -2836.7914 Loop time of 7.62302 on 1 procs for 1000 steps with 2000 atoms Performance: 11.334 ns/day, 2.118 hours/ns, 131.182 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4395 | 7.4395 | 7.4395 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046187 | 0.046187 | 0.046187 | 0.0 | 0.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12214 | 0.12214 | 0.12214 | 0.0 | 1.60 Other | | 0.01513 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.290947501519, Press = -2.1154481384539 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 -16381.574 -16381.574 -16468.068 -16468.068 334.73871 334.73871 32338.177 32338.177 -2836.7914 -2836.7914 69000 -16382.695 -16382.695 -16470.905 -16470.905 341.38484 341.38484 32280.393 32280.393 2742.5046 2742.5046 Loop time of 8.41158 on 1 procs for 1000 steps with 2000 atoms Performance: 10.272 ns/day, 2.337 hours/ns, 118.884 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2083 | 8.2083 | 8.2083 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063677 | 0.063677 | 0.063677 | 0.0 | 0.76 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12431 | 0.12431 | 0.12431 | 0.0 | 1.48 Other | | 0.01521 | | | 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: 336038 ave 336038 max 336038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336038 Ave neighs/atom = 168.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.297193144789, Press = -2.03570160364818 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 -16382.695 -16382.695 -16470.905 -16470.905 341.38484 341.38484 32280.393 32280.393 2742.5046 2742.5046 70000 -16384.237 -16384.237 -16467.776 -16467.776 323.30076 323.30076 32278.924 32278.924 3095.188 3095.188 Loop time of 8.80191 on 1 procs for 1000 steps with 2000 atoms Performance: 9.816 ns/day, 2.445 hours/ns, 113.612 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5417 | 8.5417 | 8.5417 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082806 | 0.082806 | 0.082806 | 0.0 | 0.94 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 1.83 Other | | 0.01606 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.293408393436, Press = -0.642076267863751 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 -16384.237 -16384.237 -16467.776 -16467.776 323.30076 323.30076 32278.924 32278.924 3095.188 3095.188 71000 -16385.715 -16385.715 -16468.606 -16468.606 320.79593 320.79593 32308.327 32308.327 -30.539538 -30.539538 Loop time of 8.11212 on 1 procs for 1000 steps with 2000 atoms Performance: 10.651 ns/day, 2.253 hours/ns, 123.272 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9278 | 7.9278 | 7.9278 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045992 | 0.045992 | 0.045992 | 0.0 | 0.57 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 1.51 Other | | 0.01562 | | | 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: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312240178299, Press = -0.435310061853675 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 -16385.715 -16385.715 -16468.606 -16468.606 320.79593 320.79593 32308.327 32308.327 -30.539538 -30.539538 72000 -16379.008 -16379.008 -16469.264 -16469.264 349.30112 349.30112 32331 32331 -2137.0527 -2137.0527 Loop time of 7.82505 on 1 procs for 1000 steps with 2000 atoms Performance: 11.041 ns/day, 2.174 hours/ns, 127.795 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6398 | 7.6398 | 7.6398 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046095 | 0.046095 | 0.046095 | 0.0 | 0.59 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 1.59 Other | | 0.01489 | | | 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: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.320211115234, Press = -0.704877159025472 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 -16379.008 -16379.008 -16469.264 -16469.264 349.30112 349.30112 32331 32331 -2137.0527 -2137.0527 73000 -16384.771 -16384.771 -16468.864 -16468.864 325.44991 325.44991 32333.732 32333.732 -2459.3382 -2459.3382 Loop time of 7.73942 on 1 procs for 1000 steps with 2000 atoms Performance: 11.164 ns/day, 2.150 hours/ns, 129.209 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5569 | 7.5569 | 7.5569 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045184 | 0.045184 | 0.045184 | 0.0 | 0.58 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 1.58 Other | | 0.01487 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341202558535, Press = -1.41669340716955 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 -16384.771 -16384.771 -16468.864 -16468.864 325.44991 325.44991 32333.732 32333.732 -2459.3382 -2459.3382 74000 -16382.705 -16382.705 -16467.314 -16467.314 327.44555 327.44555 32306.906 32306.906 324.39114 324.39114 Loop time of 8.66234 on 1 procs for 1000 steps with 2000 atoms Performance: 9.974 ns/day, 2.406 hours/ns, 115.442 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4317 | 8.4317 | 8.4317 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081793 | 0.081793 | 0.081793 | 0.0 | 0.94 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.13409 | 0.13409 | 0.13409 | 0.0 | 1.55 Other | | 0.01469 | | | 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345704597202, Press = -1.79008647934503 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 -16382.705 -16382.705 -16467.314 -16467.314 327.44555 327.44555 32306.906 32306.906 324.39114 324.39114 75000 -16387.73 -16387.73 -16471.621 -16471.621 324.66422 324.66422 32277.263 32277.263 2738.3051 2738.3051 Loop time of 7.58974 on 1 procs for 1000 steps with 2000 atoms Performance: 11.384 ns/day, 2.108 hours/ns, 131.757 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4048 | 7.4048 | 7.4048 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045233 | 0.045233 | 0.045233 | 0.0 | 0.60 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12487 | 0.12487 | 0.12487 | 0.0 | 1.65 Other | | 0.01481 | | | 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: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.29769227194, Press = -1.24657292741093 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 -16387.73 -16387.73 -16471.621 -16471.621 324.66422 324.66422 32277.263 32277.263 2738.3051 2738.3051 76000 -16383.211 -16383.211 -16470.834 -16470.834 339.11313 339.11313 32301.98 32301.98 469.68705 469.68705 Loop time of 7.66971 on 1 procs for 1000 steps with 2000 atoms Performance: 11.265 ns/day, 2.130 hours/ns, 130.383 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4922 | 7.4922 | 7.4922 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.11838 | 0.11838 | 0.11838 | 0.0 | 1.54 Other | | 0.01465 | | | 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: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30092971835, Press = -0.817298817463678 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 -16383.211 -16383.211 -16470.834 -16470.834 339.11313 339.11313 32301.98 32301.98 469.68705 469.68705 77000 -16382.224 -16382.224 -16466.751 -16466.751 327.12548 327.12548 32310.012 32310.012 89.239345 89.239345 Loop time of 8.3093 on 1 procs for 1000 steps with 2000 atoms Performance: 10.398 ns/day, 2.308 hours/ns, 120.347 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.127 | 8.127 | 8.127 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045887 | 0.045887 | 0.045887 | 0.0 | 0.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 1.46 Other | | 0.01477 | | | 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312236280492, Press = -0.775745878319921 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 -16382.224 -16382.224 -16466.751 -16466.751 327.12548 327.12548 32310.012 32310.012 89.239345 89.239345 78000 -16383.944 -16383.944 -16468.798 -16468.798 328.39188 328.39188 32314.077 32314.077 -591.33854 -591.33854 Loop time of 7.92214 on 1 procs for 1000 steps with 2000 atoms Performance: 10.906 ns/day, 2.201 hours/ns, 126.229 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 | 7.7274 | 7.7274 | 7.7274 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045995 | 0.045995 | 0.045995 | 0.0 | 0.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 1.53 Other | | 0.02776 | | | 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: 336048 ave 336048 max 336048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336048 Ave neighs/atom = 168.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353527357029, Press = -0.643842811074246 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 -16383.944 -16383.944 -16468.798 -16468.798 328.39188 328.39188 32314.077 32314.077 -591.33854 -591.33854 79000 -16381.186 -16381.186 -16467.478 -16467.478 333.95939 333.95939 32343.034 32343.034 -3165.0778 -3165.0778 Loop time of 8.35125 on 1 procs for 1000 steps with 2000 atoms Performance: 10.346 ns/day, 2.320 hours/ns, 119.743 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1565 | 8.1565 | 8.1565 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045501 | 0.045501 | 0.045501 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13393 | 0.13393 | 0.13393 | 0.0 | 1.60 Other | | 0.01529 | | | 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: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368163320653, Press = -1.03921792507289 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 -16381.186 -16381.186 -16467.478 -16467.478 333.95939 333.95939 32343.034 32343.034 -3165.0778 -3165.0778 80000 -16384.916 -16384.916 -16468.553 -16468.553 323.68577 323.68577 32333.859 32333.859 -2511.3409 -2511.3409 Loop time of 8.07633 on 1 procs for 1000 steps with 2000 atoms Performance: 10.698 ns/day, 2.243 hours/ns, 123.819 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8844 | 7.8844 | 7.8844 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044261 | 0.044261 | 0.044261 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13334 | 0.13334 | 0.13334 | 0.0 | 1.65 Other | | 0.01433 | | | 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: 336042 ave 336042 max 336042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336042 Ave neighs/atom = 168.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402443425768, Press = -1.69159031150553 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 -16384.916 -16384.916 -16468.553 -16468.553 323.68577 323.68577 32333.859 32333.859 -2511.3409 -2511.3409 81000 -16381.173 -16381.173 -16467.877 -16467.877 335.55507 335.55507 32291.379 32291.379 1858.7388 1858.7388 Loop time of 7.72352 on 1 procs for 1000 steps with 2000 atoms Performance: 11.187 ns/day, 2.145 hours/ns, 129.475 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5426 | 7.5426 | 7.5426 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045205 | 0.045205 | 0.045205 | 0.0 | 0.59 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.12043 | 0.12043 | 0.12043 | 0.0 | 1.56 Other | | 0.01525 | | | 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: 336040 ave 336040 max 336040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336040 Ave neighs/atom = 168.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408344999252, Press = -1.40772012340208 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 -16381.173 -16381.173 -16467.877 -16467.877 335.55507 335.55507 32291.379 32291.379 1858.7388 1858.7388 82000 -16383.068 -16383.068 -16469.791 -16469.791 335.62643 335.62643 32282.589 32282.589 2512.3422 2512.3422 Loop time of 8.02531 on 1 procs for 1000 steps with 2000 atoms Performance: 10.766 ns/day, 2.229 hours/ns, 124.606 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8348 | 7.8348 | 7.8348 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048595 | 0.048595 | 0.048595 | 0.0 | 0.61 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 1.58 Other | | 0.01489 | | | 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: 336040 ave 336040 max 336040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336040 Ave neighs/atom = 168.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401224345994, Press = -0.838711788563689 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 -16383.068 -16383.068 -16469.791 -16469.791 335.62643 335.62643 32282.589 32282.589 2512.3422 2512.3422 83000 -16381.274 -16381.274 -16467.029 -16467.029 331.87997 331.87997 32301.723 32301.723 850.16283 850.16283 Loop time of 7.80385 on 1 procs for 1000 steps with 2000 atoms Performance: 11.071 ns/day, 2.168 hours/ns, 128.142 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5966 | 7.5966 | 7.5966 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05736 | 0.05736 | 0.05736 | 0.0 | 0.74 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.13416 | 0.13416 | 0.13416 | 0.0 | 1.72 Other | | 0.01568 | | | 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: 336040 ave 336040 max 336040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336040 Ave neighs/atom = 168.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39737652495, Press = -0.562570651138988 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 -16381.274 -16381.274 -16467.029 -16467.029 331.87997 331.87997 32301.723 32301.723 850.16283 850.16283 84000 -16385.815 -16385.815 -16469.183 -16469.183 322.64283 322.64283 32310.737 32310.737 -297.90774 -297.90774 Loop time of 7.44885 on 1 procs for 1000 steps with 2000 atoms Performance: 11.599 ns/day, 2.069 hours/ns, 134.249 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2665 | 7.2665 | 7.2665 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045421 | 0.045421 | 0.045421 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 1.63 Other | | 0.0153 | | | 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362038188354, Press = -0.817245000736324 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 -16385.815 -16385.815 -16469.183 -16469.183 322.64283 322.64283 32310.737 32310.737 -297.90774 -297.90774 85000 -16381.346 -16381.346 -16469.911 -16469.911 342.75526 342.75526 32314.575 32314.575 -585.14811 -585.14811 Loop time of 7.35675 on 1 procs for 1000 steps with 2000 atoms Performance: 11.744 ns/day, 2.044 hours/ns, 135.930 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1778 | 7.1778 | 7.1778 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044644 | 0.044644 | 0.044644 | 0.0 | 0.61 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.11936 | 0.11936 | 0.11936 | 0.0 | 1.62 Other | | 0.01492 | | | 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: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.354086272273, Press = -0.889579240326828 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 -16381.346 -16381.346 -16469.911 -16469.911 342.75526 342.75526 32314.575 32314.575 -585.14811 -585.14811 86000 -16381.912 -16381.912 -16468.118 -16468.118 333.62476 333.62476 32313.105 32313.105 -292.48685 -292.48685 Loop time of 9.33293 on 1 procs for 1000 steps with 2000 atoms Performance: 9.258 ns/day, 2.592 hours/ns, 107.148 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 | 9.1144 | 9.1144 | 9.1144 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043243 | 0.043243 | 0.043243 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 1.63 Other | | 0.02271 | | | 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: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350541840642, Press = -0.962889377322982 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 -16381.912 -16381.912 -16468.118 -16468.118 333.62476 333.62476 32313.105 32313.105 -292.48685 -292.48685 87000 -16383.967 -16383.967 -16469.009 -16469.009 329.12097 329.12097 32315.78 32315.78 -693.00003 -693.00003 Loop time of 7.82997 on 1 procs for 1000 steps with 2000 atoms Performance: 11.035 ns/day, 2.175 hours/ns, 127.714 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6252 | 7.6252 | 7.6252 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057906 | 0.057906 | 0.057906 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13207 | 0.13207 | 0.13207 | 0.0 | 1.69 Other | | 0.01477 | | | 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: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381654557735, Press = -0.749774556336273 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 -16383.967 -16383.967 -16469.009 -16469.009 329.12097 329.12097 32315.78 32315.78 -693.00003 -693.00003 88000 -16381.145 -16381.145 -16464.269 -16464.269 321.70047 321.70047 32336.912 32336.912 -2280.2127 -2280.2127 Loop time of 9.29684 on 1 procs for 1000 steps with 2000 atoms Performance: 9.293 ns/day, 2.582 hours/ns, 107.563 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4059 | 8.4059 | 8.4059 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72333 | 0.72333 | 0.72333 | 0.0 | 7.78 Output | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.01 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 1.60 Other | | 0.0177 | | | 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: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395805594115, Press = -0.983135030884691 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 -16381.145 -16381.145 -16464.269 -16464.269 321.70047 321.70047 32336.912 32336.912 -2280.2127 -2280.2127 89000 -16380.554 -16380.554 -16468.18 -16468.18 339.12118 339.12118 32322.624 32322.624 -1247.4177 -1247.4177 Loop time of 7.73535 on 1 procs for 1000 steps with 2000 atoms Performance: 11.169 ns/day, 2.149 hours/ns, 129.277 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5284 | 7.5284 | 7.5284 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045288 | 0.045288 | 0.045288 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14657 | 0.14657 | 0.14657 | 0.0 | 1.89 Other | | 0.01508 | | | 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: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40144890263, Press = -1.50039438973591 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 -16380.554 -16380.554 -16468.18 -16468.18 339.12118 339.12118 32322.624 32322.624 -1247.4177 -1247.4177 90000 -16383.939 -16383.939 -16471.418 -16471.418 338.55217 338.55217 32279.747 32279.747 2656.4103 2656.4103 Loop time of 17.0058 on 1 procs for 1000 steps with 2000 atoms Performance: 5.081 ns/day, 4.724 hours/ns, 58.803 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.618 | 16.618 | 16.618 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.78 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.24019 | 0.24019 | 0.24019 | 0.0 | 1.41 Other | | 0.01541 | | | 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: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401535948899, Press = -1.27190976933696 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 -16383.939 -16383.939 -16471.418 -16471.418 338.55217 338.55217 32279.747 32279.747 2656.4103 2656.4103 91000 -16381.33 -16381.33 -16467.518 -16467.518 333.55601 333.55601 32266.667 32266.667 4312.0679 4312.0679 Loop time of 10.926 on 1 procs for 1000 steps with 2000 atoms Performance: 7.908 ns/day, 3.035 hours/ns, 91.525 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.623 | 10.623 | 10.623 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070594 | 0.070594 | 0.070594 | 0.0 | 0.65 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20489 | 0.20489 | 0.20489 | 0.0 | 1.88 Other | | 0.0279 | | | 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: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428110082788, Press = -0.386072056895033 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 -16381.33 -16381.33 -16467.518 -16467.518 333.55601 333.55601 32266.667 32266.667 4312.0679 4312.0679 92000 -16380.339 -16380.339 -16468.776 -16468.776 342.26063 342.26063 32310.503 32310.503 -37.627128 -37.627128 Loop time of 11.0958 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.124 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.8 | 10.8 | 10.8 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059942 | 0.059942 | 0.059942 | 0.0 | 0.54 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22082 | 0.22082 | 0.22082 | 0.0 | 1.99 Other | | 0.01543 | | | 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42726867632, Press = -0.325128754103769 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 -16380.339 -16380.339 -16468.776 -16468.776 342.26063 342.26063 32310.503 32310.503 -37.627128 -37.627128 93000 -16382.598 -16382.598 -16469.237 -16469.237 335.30109 335.30109 32319.586 32319.586 -1087.0165 -1087.0165 Loop time of 10.9063 on 1 procs for 1000 steps with 2000 atoms Performance: 7.922 ns/day, 3.030 hours/ns, 91.690 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063697 | 0.063697 | 0.063697 | 0.0 | 0.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15811 | 0.15811 | 0.15811 | 0.0 | 1.45 Other | | 0.01535 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430926912299, Press = -0.704309152743433 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 -16382.598 -16382.598 -16469.237 -16469.237 335.30109 335.30109 32319.586 32319.586 -1087.0165 -1087.0165 94000 -16383.182 -16383.182 -16467.553 -16467.553 326.52511 326.52511 32319.76 32319.76 -934.03204 -934.03204 Loop time of 10.0226 on 1 procs for 1000 steps with 2000 atoms Performance: 8.621 ns/day, 2.784 hours/ns, 99.775 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8015 | 9.8015 | 9.8015 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045159 | 0.045159 | 0.045159 | 0.0 | 0.45 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 1.59 Other | | 0.01667 | | | 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.435381020944, Press = -0.847765278187289 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 -16383.182 -16383.182 -16467.553 -16467.553 326.52511 326.52511 32319.76 32319.76 -934.03204 -934.03204 95000 -16383.059 -16383.059 -16471.175 -16471.175 341.02002 341.02002 32316.396 32316.396 -903.66138 -903.66138 Loop time of 13.2606 on 1 procs for 1000 steps with 2000 atoms Performance: 6.516 ns/day, 3.684 hours/ns, 75.411 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 | 12.941 | 12.941 | 12.941 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076551 | 0.076551 | 0.076551 | 0.0 | 0.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22777 | 0.22777 | 0.22777 | 0.0 | 1.72 Other | | 0.01526 | | | 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: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397434840956, Press = -1.07622983924113 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 -16383.059 -16383.059 -16471.175 -16471.175 341.02002 341.02002 32316.396 32316.396 -903.66138 -903.66138 96000 -16379.378 -16379.378 -16466.125 -16466.125 335.72212 335.72212 32295.278 32295.278 1749.445 1749.445 Loop time of 9.3856 on 1 procs for 1000 steps with 2000 atoms Performance: 9.206 ns/day, 2.607 hours/ns, 106.546 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.151 | 9.151 | 9.151 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05874 | 0.05874 | 0.05874 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 1.71 Other | | 0.01523 | | | 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406916255832, Press = -1.22357981112694 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 -16379.378 -16379.378 -16466.125 -16466.125 335.72212 335.72212 32295.278 32295.278 1749.445 1749.445 97000 -16384.151 -16384.151 -16469.366 -16469.366 329.79016 329.79016 32268.943 32268.943 3825.0633 3825.0633 Loop time of 9.45218 on 1 procs for 1000 steps with 2000 atoms Performance: 9.141 ns/day, 2.626 hours/ns, 105.796 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2332 | 9.2332 | 9.2332 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058765 | 0.058765 | 0.058765 | 0.0 | 0.62 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14569 | 0.14569 | 0.14569 | 0.0 | 1.54 Other | | 0.01451 | | | 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: 336034 ave 336034 max 336034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336034 Ave neighs/atom = 168.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40729760555, Press = -0.433089743429058 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 -16384.151 -16384.151 -16469.366 -16469.366 329.79016 329.79016 32268.943 32268.943 3825.0633 3825.0633 98000 -16380.263 -16380.263 -16468.934 -16468.934 343.16513 343.16513 32316.07 32316.07 -577.38364 -577.38364 Loop time of 10.041 on 1 procs for 1000 steps with 2000 atoms Performance: 8.605 ns/day, 2.789 hours/ns, 99.592 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8142 | 9.8142 | 9.8142 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064984 | 0.064984 | 0.064984 | 0.0 | 0.65 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14684 | 0.14684 | 0.14684 | 0.0 | 1.46 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394978507138, Press = -0.145709629780064 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 -16380.263 -16380.263 -16468.934 -16468.934 343.16513 343.16513 32316.07 32316.07 -577.38364 -577.38364 99000 -16382.081 -16382.081 -16468.312 -16468.312 333.72047 333.72047 32336.616 32336.616 -2650.9098 -2650.9098 Loop time of 9.74542 on 1 procs for 1000 steps with 2000 atoms Performance: 8.866 ns/day, 2.707 hours/ns, 102.612 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 | 9.4927 | 9.4927 | 9.4927 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045779 | 0.045779 | 0.045779 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17886 | 0.17886 | 0.17886 | 0.0 | 1.84 Other | | 0.02804 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406564708272, Press = -0.881514953754329 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 -16382.081 -16382.081 -16468.312 -16468.312 333.72047 333.72047 32336.616 32336.616 -2650.9098 -2650.9098 100000 -16386.719 -16386.719 -16472.329 -16472.329 331.31751 331.31751 32311.298 32311.298 -622.82856 -622.82856 Loop time of 9.88806 on 1 procs for 1000 steps with 2000 atoms Performance: 8.738 ns/day, 2.747 hours/ns, 101.132 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6437 | 9.6437 | 9.6437 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083921 | 0.083921 | 0.083921 | 0.0 | 0.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14554 | 0.14554 | 0.14554 | 0.0 | 1.47 Other | | 0.0149 | | | 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: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392797097095, Press = -1.11417787368451 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 -16386.719 -16386.719 -16472.329 -16472.329 331.31751 331.31751 32311.298 32311.298 -622.82856 -622.82856 101000 -16383.116 -16383.116 -16469.713 -16469.713 335.14223 335.14223 32301.951 32301.951 593.91264 593.91264 Loop time of 12.7578 on 1 procs for 1000 steps with 2000 atoms Performance: 6.772 ns/day, 3.544 hours/ns, 78.384 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.452 | 12.452 | 12.452 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068905 | 0.068905 | 0.068905 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22118 | 0.22118 | 0.22118 | 0.0 | 1.73 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: 336034 ave 336034 max 336034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336034 Ave neighs/atom = 168.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365680244947, Press = -1.00582208939945 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 -16383.116 -16383.116 -16469.713 -16469.713 335.14223 335.14223 32301.951 32301.951 593.91264 593.91264 102000 -16384.477 -16384.477 -16470.496 -16470.496 332.90251 332.90251 32298.857 32298.857 853.39138 853.39138 Loop time of 9.8659 on 1 procs for 1000 steps with 2000 atoms Performance: 8.757 ns/day, 2.741 hours/ns, 101.359 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 | 9.6193 | 9.6193 | 9.6193 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075169 | 0.075169 | 0.075169 | 0.0 | 0.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15674 | 0.15674 | 0.15674 | 0.0 | 1.59 Other | | 0.01463 | | | 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: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36434892489, Press = -0.765954038677174 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 -16384.477 -16384.477 -16470.496 -16470.496 332.90251 332.90251 32298.857 32298.857 853.39138 853.39138 103000 -16379.735 -16379.735 -16468.575 -16468.575 343.82089 343.82089 32313.231 32313.231 -339.47206 -339.47206 Loop time of 16.7385 on 1 procs for 1000 steps with 2000 atoms Performance: 5.162 ns/day, 4.650 hours/ns, 59.742 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.42 | 16.42 | 16.42 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 0.71 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.18398 | 0.18398 | 0.18398 | 0.0 | 1.10 Other | | 0.01569 | | | 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: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353424937416, Press = -0.446255147556351 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 -16379.735 -16379.735 -16468.575 -16468.575 343.82089 343.82089 32313.231 32313.231 -339.47206 -339.47206 104000 -16384.387 -16384.387 -16472.284 -16472.284 340.16872 340.16872 32343.657 32343.657 -3726.462 -3726.462 Loop time of 10.7781 on 1 procs for 1000 steps with 2000 atoms Performance: 8.016 ns/day, 2.994 hours/ns, 92.781 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.46 | 10.46 | 10.46 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060682 | 0.060682 | 0.060682 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24245 | 0.24245 | 0.24245 | 0.0 | 2.25 Other | | 0.01493 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377061536577, Press = -0.88397983171153 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 -16384.387 -16384.387 -16472.284 -16472.284 340.16872 340.16872 32343.657 32343.657 -3726.462 -3726.462 105000 -16380.348 -16380.348 -16466.535 -16466.535 333.55242 333.55242 32336.118 32336.118 -2389.3348 -2389.3348 Loop time of 10.4841 on 1 procs for 1000 steps with 2000 atoms Performance: 8.241 ns/day, 2.912 hours/ns, 95.383 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.191 | 10.191 | 10.191 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096896 | 0.096896 | 0.096896 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18098 | 0.18098 | 0.18098 | 0.0 | 1.73 Other | | 0.01504 | | | 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390219382813, Press = -1.47978651971155 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 -16380.348 -16380.348 -16466.535 -16466.535 333.55242 333.55242 32336.118 32336.118 -2389.3348 -2389.3348 106000 -16382.734 -16382.734 -16469.434 -16469.434 335.53868 335.53868 32286.628 32286.628 2139.7926 2139.7926 Loop time of 9.60316 on 1 procs for 1000 steps with 2000 atoms Performance: 8.997 ns/day, 2.668 hours/ns, 104.132 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 | 9.392 | 9.392 | 9.392 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045707 | 0.045707 | 0.045707 | 0.0 | 0.48 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 1.56 Other | | 0.01516 | | | 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: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368691248758, Press = -1.12063968790362 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 -16382.734 -16382.734 -16469.434 -16469.434 335.53868 335.53868 32286.628 32286.628 2139.7926 2139.7926 107000 -16381.111 -16381.111 -16468.332 -16468.332 337.55653 337.55653 32291.602 32291.602 1757.4954 1757.4954 Loop time of 8.93334 on 1 procs for 1000 steps with 2000 atoms Performance: 9.672 ns/day, 2.481 hours/ns, 111.940 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6791 | 8.6791 | 8.6791 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071058 | 0.071058 | 0.071058 | 0.0 | 0.80 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16854 | 0.16854 | 0.16854 | 0.0 | 1.89 Other | | 0.01456 | | | 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: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360711118394, Press = -0.711991980713521 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 -16381.111 -16381.111 -16468.332 -16468.332 337.55653 337.55653 32291.602 32291.602 1757.4954 1757.4954 108000 -16387.555 -16387.555 -16469.851 -16469.851 318.49701 318.49701 32303.711 32303.711 269.88259 269.88259 Loop time of 12.5266 on 1 procs for 1000 steps with 2000 atoms Performance: 6.897 ns/day, 3.480 hours/ns, 79.830 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.221 | 12.221 | 12.221 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.80 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17146 | 0.17146 | 0.17146 | 0.0 | 1.37 Other | | 0.03315 | | | 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: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35013817893, Press = -0.588508074763536 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 -16387.555 -16387.555 -16469.851 -16469.851 318.49701 318.49701 32303.711 32303.711 269.88259 269.88259 109000 -16382.503 -16382.503 -16468.354 -16468.354 332.25254 332.25254 32315.873 32315.873 -606.53267 -606.53267 Loop time of 12.8473 on 1 procs for 1000 steps with 2000 atoms Performance: 6.725 ns/day, 3.569 hours/ns, 77.837 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 | 12.589 | 12.589 | 12.589 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045006 | 0.045006 | 0.045006 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.198 | 0.198 | 0.198 | 0.0 | 1.54 Other | | 0.01488 | | | 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: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.315149859117, Press = -0.656572680595975 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 -16382.503 -16382.503 -16468.354 -16468.354 332.25254 332.25254 32315.873 32315.873 -606.53267 -606.53267 110000 -16385.388 -16385.388 -16470.729 -16470.729 330.28073 330.28073 32321.12 32321.12 -1479.8616 -1479.8616 Loop time of 10.6969 on 1 procs for 1000 steps with 2000 atoms Performance: 8.077 ns/day, 2.971 hours/ns, 93.485 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045287 | 0.045287 | 0.045287 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21982 | 0.21982 | 0.21982 | 0.0 | 2.06 Other | | 0.04916 | | | 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: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31238982325, Press = -0.753814495388547 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 -16385.388 -16385.388 -16470.729 -16470.729 330.28073 330.28073 32321.12 32321.12 -1479.8616 -1479.8616 111000 -16381.21 -16381.21 -16468.804 -16468.804 338.99878 338.99878 32313.517 32313.517 -390.58345 -390.58345 Loop time of 10.3725 on 1 procs for 1000 steps with 2000 atoms Performance: 8.330 ns/day, 2.881 hours/ns, 96.409 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 | 10.164 | 10.164 | 10.164 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044346 | 0.044346 | 0.044346 | 0.0 | 0.43 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 1.44 Other | | 0.01463 | | | 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: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306594023409, Press = -1.04169000382882 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 -16381.21 -16381.21 -16468.804 -16468.804 338.99878 338.99878 32313.517 32313.517 -390.58345 -390.58345 112000 -16383.771 -16383.771 -16469.45 -16469.45 331.58757 331.58757 32304.899 32304.899 364.43219 364.43219 Loop time of 9.41584 on 1 procs for 1000 steps with 2000 atoms Performance: 9.176 ns/day, 2.616 hours/ns, 106.204 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1583 | 9.1583 | 9.1583 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048032 | 0.048032 | 0.048032 | 0.0 | 0.51 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.17533 | 0.17533 | 0.17533 | 0.0 | 1.86 Other | | 0.0341 | | | 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: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319659196082, Press = -0.848544202887312 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 -16383.771 -16383.771 -16469.45 -16469.45 331.58757 331.58757 32304.899 32304.899 364.43219 364.43219 113000 -16380.684 -16380.684 -16467.406 -16467.406 335.61987 335.61987 32302.803 32302.803 711.65784 711.65784 Loop time of 13.564 on 1 procs for 1000 steps with 2000 atoms Performance: 6.370 ns/day, 3.768 hours/ns, 73.725 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 | 13.241 | 13.241 | 13.241 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066246 | 0.066246 | 0.066246 | 0.0 | 0.49 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.24195 | 0.24195 | 0.24195 | 0.0 | 1.78 Other | | 0.0151 | | | 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: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324874386245, Press = -0.716009029063124 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 -16380.684 -16380.684 -16467.406 -16467.406 335.61987 335.61987 32302.803 32302.803 711.65784 711.65784 114000 -16383.532 -16383.532 -16469.747 -16469.747 333.66169 333.66169 32304.484 32304.484 319.12301 319.12301 Loop time of 16.1232 on 1 procs for 1000 steps with 2000 atoms Performance: 5.359 ns/day, 4.479 hours/ns, 62.022 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.858 | 15.858 | 15.858 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08154 | 0.08154 | 0.08154 | 0.0 | 0.51 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 1.04 Other | | 0.01506 | | | 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: 336048 ave 336048 max 336048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336048 Ave neighs/atom = 168.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341088409526, Press = -0.714452691444392 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 -16383.532 -16383.532 -16469.747 -16469.747 333.66169 333.66169 32304.484 32304.484 319.12301 319.12301 115000 -16381.321 -16381.321 -16467.766 -16467.766 334.55292 334.55292 32318.296 32318.296 -787.79525 -787.79525 Loop time of 11.3895 on 1 procs for 1000 steps with 2000 atoms Performance: 7.586 ns/day, 3.164 hours/ns, 87.800 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.125 | 11.125 | 11.125 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057847 | 0.057847 | 0.057847 | 0.0 | 0.51 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17115 | 0.17115 | 0.17115 | 0.0 | 1.50 Other | | 0.03593 | | | 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: 336046 ave 336046 max 336046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336046 Ave neighs/atom = 168.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353942629547, Press = -0.712952763939457 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 -16381.321 -16381.321 -16467.766 -16467.766 334.55292 334.55292 32318.296 32318.296 -787.79525 -787.79525 116000 -16383.092 -16383.092 -16470.147 -16470.147 336.91232 336.91232 32321.155 32321.155 -1212.2201 -1212.2201 Loop time of 9.27997 on 1 procs for 1000 steps with 2000 atoms Performance: 9.310 ns/day, 2.578 hours/ns, 107.759 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 | 9.0014 | 9.0014 | 9.0014 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07172 | 0.07172 | 0.07172 | 0.0 | 0.77 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.17945 | 0.17945 | 0.17945 | 0.0 | 1.93 Other | | 0.02738 | | | 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: 336034 ave 336034 max 336034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336034 Ave neighs/atom = 168.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.374652613279, Press = -0.887110717905654 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 -16383.092 -16383.092 -16470.147 -16470.147 336.91232 336.91232 32321.155 32321.155 -1212.2201 -1212.2201 117000 -16382.082 -16382.082 -16466.478 -16466.478 326.62301 326.62301 32303.888 32303.888 769.76542 769.76542 Loop time of 11.0001 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.908 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.765 | 10.765 | 10.765 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058477 | 0.058477 | 0.058477 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 1.47 Other | | 0.01512 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368024736151, Press = -1.01370259616904 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 -16382.082 -16382.082 -16466.478 -16466.478 326.62301 326.62301 32303.888 32303.888 769.76542 769.76542 118000 -16386.934 -16386.934 -16473.147 -16473.147 333.6544 333.6544 32282.775 32282.775 2095.2041 2095.2041 Loop time of 10.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.078 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059634 | 0.059634 | 0.059634 | 0.0 | 0.54 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1772 | 0.1772 | 0.1772 | 0.0 | 1.61 Other | | 0.01501 | | | 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349347599338, Press = -0.695087851005298 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 -16386.934 -16386.934 -16473.147 -16473.147 333.6544 333.6544 32282.775 32282.775 2095.2041 2095.2041 119000 -16379.626 -16379.626 -16467.417 -16467.417 339.76012 339.76012 32305.715 32305.715 508.03751 508.03751 Loop time of 10.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 8.562 ns/day, 2.803 hours/ns, 99.098 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 | 9.8691 | 9.8691 | 9.8691 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063967 | 0.063967 | 0.063967 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14283 | 0.14283 | 0.14283 | 0.0 | 1.42 Other | | 0.01512 | | | 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: 336034 ave 336034 max 336034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336034 Ave neighs/atom = 168.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34156967121, Press = -0.218488158749509 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 -16379.626 -16379.626 -16467.417 -16467.417 339.76012 339.76012 32305.715 32305.715 508.03751 508.03751 120000 -16381.247 -16381.247 -16466.212 -16466.212 328.82464 328.82464 32339.795 32339.795 -2752.4633 -2752.4633 Loop time of 9.63394 on 1 procs for 1000 steps with 2000 atoms Performance: 8.968 ns/day, 2.676 hours/ns, 103.800 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 | 9.3749 | 9.3749 | 9.3749 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044551 | 0.044551 | 0.044551 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19998 | 0.19998 | 0.19998 | 0.0 | 2.08 Other | | 0.01444 | | | 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: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350249474219, Press = -0.584413829015951 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 -16381.247 -16381.247 -16466.212 -16466.212 328.82464 328.82464 32339.795 32339.795 -2752.4633 -2752.4633 121000 -16385.338 -16385.338 -16470.626 -16470.626 330.07492 330.07492 32322.268 32322.268 -1476.2001 -1476.2001 Loop time of 13.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 6.498 ns/day, 3.693 hours/ns, 75.214 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 | 13.029 | 13.029 | 13.029 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045306 | 0.045306 | 0.045306 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18785 | 0.18785 | 0.18785 | 0.0 | 1.41 Other | | 0.03295 | | | 0.25 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: 336040 ave 336040 max 336040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336040 Ave neighs/atom = 168.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346956144481, Press = -1.04300616007527 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 -16385.338 -16385.338 -16470.626 -16470.626 330.07492 330.07492 32322.268 32322.268 -1476.2001 -1476.2001 122000 -16382.39 -16382.39 -16469.44 -16469.44 336.89258 336.89258 32300.248 32300.248 779.32445 779.32445 Loop time of 9.96828 on 1 procs for 1000 steps with 2000 atoms Performance: 8.667 ns/day, 2.769 hours/ns, 100.318 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6816 | 9.6816 | 9.6816 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21225 | 0.21225 | 0.21225 | 0.0 | 2.13 Other | | 0.0154 | | | 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: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.333454365265, Press = -0.843279725574771 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 -16382.39 -16382.39 -16469.44 -16469.44 336.89258 336.89258 32300.248 32300.248 779.32445 779.32445 123000 -16384.917 -16384.917 -16469.568 -16469.568 327.60738 327.60738 32298.298 32298.298 912.29228 912.29228 Loop time of 10.4262 on 1 procs for 1000 steps with 2000 atoms Performance: 8.287 ns/day, 2.896 hours/ns, 95.912 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.191 | 10.191 | 10.191 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044213 | 0.044213 | 0.044213 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1769 | 0.1769 | 0.1769 | 0.0 | 1.70 Other | | 0.01453 | | | 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: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301174429533, Press = -0.706876750730639 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 -16384.917 -16384.917 -16469.568 -16469.568 327.60738 327.60738 32298.298 32298.298 912.29228 912.29228 124000 -16383.493 -16383.493 -16469.478 -16469.478 332.77042 332.77042 32305.558 32305.558 236.24909 236.24909 Loop time of 9.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 9.092 ns/day, 2.640 hours/ns, 105.229 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3076 | 9.3076 | 9.3076 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042728 | 0.042728 | 0.042728 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12605 | 0.12605 | 0.12605 | 0.0 | 1.33 Other | | 0.02673 | | | 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295021252523, Press = -0.601588762962948 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 -16383.493 -16383.493 -16469.478 -16469.478 332.77042 332.77042 32305.558 32305.558 236.24909 236.24909 125000 -16383.878 -16383.878 -16470.482 -16470.482 335.16894 335.16894 32324.906 32324.906 -1741.1267 -1741.1267 Loop time of 9.50536 on 1 procs for 1000 steps with 2000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.204 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.251 | 9.251 | 9.251 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071827 | 0.071827 | 0.071827 | 0.0 | 0.76 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1671 | 0.1671 | 0.1671 | 0.0 | 1.76 Other | | 0.01542 | | | 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: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.28157735797, Press = -0.695650706806109 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 -16383.878 -16383.878 -16470.482 -16470.482 335.16894 335.16894 32324.906 32324.906 -1741.1267 -1741.1267 126000 -16384.023 -16384.023 -16469.298 -16469.298 330.02188 330.02188 32336.354 32336.354 -2814.6128 -2814.6128 Loop time of 11.7217 on 1 procs for 1000 steps with 2000 atoms Performance: 7.371 ns/day, 3.256 hours/ns, 85.312 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 | 11.453 | 11.453 | 11.453 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079173 | 0.079173 | 0.079173 | 0.0 | 0.68 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.15647 | 0.15647 | 0.15647 | 0.0 | 1.33 Other | | 0.03298 | | | 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: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272794008861, Press = -1.07791086279387 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 -16384.023 -16384.023 -16469.298 -16469.298 330.02188 330.02188 32336.354 32336.354 -2814.6128 -2814.6128 127000 -16383.525 -16383.525 -16471.37 -16471.37 339.96664 339.96664 32297.886 32297.886 853.2883 853.2883 Loop time of 9.19604 on 1 procs for 1000 steps with 2000 atoms Performance: 9.395 ns/day, 2.554 hours/ns, 108.743 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9813 | 8.9813 | 8.9813 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044903 | 0.044903 | 0.044903 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 1.69 Other | | 0.01487 | | | 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: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.279368325238, Press = -1.19135937902152 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 -16383.525 -16383.525 -16471.37 -16471.37 339.96664 339.96664 32297.886 32297.886 853.2883 853.2883 128000 -16379.397 -16379.397 -16467.572 -16467.572 341.24579 341.24579 32278.478 32278.478 3219.2473 3219.2473 Loop time of 10.3339 on 1 procs for 1000 steps with 2000 atoms Performance: 8.361 ns/day, 2.871 hours/ns, 96.768 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.06 | 10.06 | 10.06 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089207 | 0.089207 | 0.089207 | 0.0 | 0.86 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17043 | 0.17043 | 0.17043 | 0.0 | 1.65 Other | | 0.01472 | | | 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: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282744212603, Press = -0.747553279592411 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 -16379.397 -16379.397 -16467.572 -16467.572 341.24579 341.24579 32278.478 32278.478 3219.2473 3219.2473 129000 -16382.856 -16382.856 -16468.869 -16468.869 332.87963 332.87963 32290.758 32290.758 1759.907 1759.907 Loop time of 13.3012 on 1 procs for 1000 steps with 2000 atoms Performance: 6.496 ns/day, 3.695 hours/ns, 75.181 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094367 | 0.094367 | 0.094367 | 0.0 | 0.71 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 1.14 Other | | 0.03279 | | | 0.25 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: 336046 ave 336046 max 336046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336046 Ave neighs/atom = 168.023 Neighbor list builds = 0 Dangerous builds = 0 32308.6789542218 LAMMPS calculation completed