LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 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 = 0.000307083 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 14.2156 on 1 procs for 1000 steps with 2000 atoms Performance: 6.078 ns/day, 3.949 hours/ns, 70.345 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.904 | 13.904 | 13.904 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046811 | 0.046811 | 0.046811 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25278 | 0.25278 | 0.25278 | 0.0 | 1.78 Other | | 0.01208 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 14.6891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.078 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.24 | 14.24 | 14.24 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093054 | 0.093054 | 0.093054 | 0.0 | 0.63 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30388 | 0.30388 | 0.30388 | 0.0 | 2.07 Other | | 0.05232 | | | 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: 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 = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16381.341 -16381.341 -16463.902 -16463.902 319.52008 319.52008 32314.084 32314.084 4.6340561 4.6340561 3000 -16384.361 -16384.361 -16469.749 -16469.749 330.45856 330.45856 32311.94 32311.94 -393.84794 -393.84794 Loop time of 14.502 on 1 procs for 1000 steps with 2000 atoms Performance: 5.958 ns/day, 4.028 hours/ns, 68.956 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.193 | 14.193 | 14.193 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 0.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22409 | 0.22409 | 0.22409 | 0.0 | 1.55 Other | | 0.01212 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 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 -16384.361 -16384.361 -16469.749 -16469.749 330.45856 330.45856 32311.94 32311.94 -393.84794 -393.84794 4000 -16382.31 -16382.31 -16467.284 -16467.284 328.85734 328.85734 32294.401 32294.401 1575.9448 1575.9448 Loop time of 14.4051 on 1 procs for 1000 steps with 2000 atoms Performance: 5.998 ns/day, 4.001 hours/ns, 69.420 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052978 | 0.052978 | 0.052978 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20416 | 0.20416 | 0.20416 | 0.0 | 1.42 Other | | 0.0522 | | | 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 = 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 -16382.31 -16382.31 -16467.284 -16467.284 328.85734 328.85734 32294.401 32294.401 1575.9448 1575.9448 5000 -16385.384 -16385.384 -16468.574 -16468.574 321.95273 321.95273 32277.702 32277.702 2965.5115 2965.5115 Loop time of 13.8519 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.192 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 | 13.543 | 13.543 | 13.543 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073393 | 0.073393 | 0.073393 | 0.0 | 0.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2238 | 0.2238 | 0.2238 | 0.0 | 1.62 Other | | 0.01216 | | | 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: 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 = 325.680473732191, Press = -148.631112310645 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 -16385.384 -16385.384 -16468.574 -16468.574 321.95273 321.95273 32277.702 32277.702 2965.5115 2965.5115 6000 -16382.314 -16382.314 -16469.53 -16469.53 337.53344 337.53344 32310.573 32310.573 -256.24198 -256.24198 Loop time of 13.9538 on 1 procs for 1000 steps with 2000 atoms Performance: 6.192 ns/day, 3.876 hours/ns, 71.665 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.581 | 13.581 | 13.581 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073432 | 0.073432 | 0.073432 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28762 | 0.28762 | 0.28762 | 0.0 | 2.06 Other | | 0.01212 | | | 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: 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 = 332.417683774165, Press = 2.90134872207124 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 -16382.314 -16382.314 -16469.53 -16469.53 337.53344 337.53344 32310.573 32310.573 -256.24198 -256.24198 7000 -16386.007 -16386.007 -16471.837 -16471.837 332.16795 332.16795 32331.021 32331.021 -2508.3728 -2508.3728 Loop time of 13.2634 on 1 procs for 1000 steps with 2000 atoms Performance: 6.514 ns/day, 3.684 hours/ns, 75.395 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.013 | 13.013 | 13.013 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072512 | 0.072512 | 0.072512 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16587 | 0.16587 | 0.16587 | 0.0 | 1.25 Other | | 0.01188 | | | 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: 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 = 332.554131080715, Press = -22.4750076202684 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 -16386.007 -16386.007 -16471.837 -16471.837 332.16795 332.16795 32331.021 32331.021 -2508.3728 -2508.3728 8000 -16384.53 -16384.53 -16471.307 -16471.307 335.83657 335.83657 32315.923 32315.923 -979.91575 -979.91575 Loop time of 13.3115 on 1 procs for 1000 steps with 2000 atoms Performance: 6.491 ns/day, 3.698 hours/ns, 75.123 timesteps/s 37.3% 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 | 13 | 13 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052747 | 0.052747 | 0.052747 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2463 | 0.2463 | 0.2463 | 0.0 | 1.85 Other | | 0.01212 | | | 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: 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 = 332.968683179893, Press = -24.9035150960806 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 -16384.53 -16384.53 -16471.307 -16471.307 335.83657 335.83657 32315.923 32315.923 -979.91575 -979.91575 9000 -16381.692 -16381.692 -16467.552 -16467.552 332.2847 332.2847 32303.126 32303.126 759.14146 759.14146 Loop time of 13.355 on 1 procs for 1000 steps with 2000 atoms Performance: 6.469 ns/day, 3.710 hours/ns, 74.878 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.935 | 12.935 | 12.935 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17223 | 0.17223 | 0.17223 | 0.0 | 1.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23607 | 0.23607 | 0.23607 | 0.0 | 1.77 Other | | 0.01162 | | | 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: 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 = 333.326014515212, Press = -18.5453547674327 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 -16381.692 -16381.692 -16467.552 -16467.552 332.2847 332.2847 32303.126 32303.126 759.14146 759.14146 10000 -16382.561 -16382.561 -16466.749 -16466.749 325.8163 325.8163 32303.007 32303.007 676.91981 676.91981 Loop time of 13.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.622 hours/ns, 76.699 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.807 | 12.807 | 12.807 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032453 | 0.032453 | 0.032453 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16661 | 0.16661 | 0.16661 | 0.0 | 1.28 Other | | 0.03198 | | | 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: 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 = 333.908055157266, Press = -9.79817360400171 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 -16382.561 -16382.561 -16466.749 -16466.749 325.8163 325.8163 32303.007 32303.007 676.91981 676.91981 11000 -16381.112 -16381.112 -16469.807 -16469.807 343.26044 343.26044 32312.226 32312.226 -372.89968 -372.89968 Loop time of 12.8131 on 1 procs for 1000 steps with 2000 atoms Performance: 6.743 ns/day, 3.559 hours/ns, 78.045 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.46 | 12.46 | 12.46 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23559 | 0.23559 | 0.23559 | 0.0 | 1.84 Other | | 0.01197 | | | 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: 336056 ave 336056 max 336056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336056 Ave neighs/atom = 168.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.908350233351, Press = -8.13113159802154 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 -16381.112 -16381.112 -16469.807 -16469.807 343.26044 343.26044 32312.226 32312.226 -372.89968 -372.89968 12000 -16384.01 -16384.01 -16468.172 -16468.172 325.7164 325.7164 32325.396 32325.396 -1656.9125 -1656.9125 Loop time of 13.3396 on 1 procs for 1000 steps with 2000 atoms Performance: 6.477 ns/day, 3.705 hours/ns, 74.965 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.84 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20162 | 0.20162 | 0.20162 | 0.0 | 1.51 Other | | 0.04205 | | | 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: 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 12.7447 on 1 procs for 1000 steps with 2000 atoms Performance: 6.779 ns/day, 3.540 hours/ns, 78.464 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.403 | 12.403 | 12.403 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032736 | 0.032736 | 0.032736 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23613 | 0.23613 | 0.23613 | 0.0 | 1.85 Other | | 0.07244 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 12.5866 on 1 procs for 1000 steps with 2000 atoms Performance: 6.864 ns/day, 3.496 hours/ns, 79.449 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.226 | 12.226 | 12.226 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092665 | 0.092665 | 0.092665 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25593 | 0.25593 | 0.25593 | 0.0 | 2.03 Other | | 0.01198 | | | 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: 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 PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16385.834 -16385.834 -16470.864 -16470.864 329.07371 329.07371 32293.746 32293.746 1203.1902 1203.1902 15000 -16379.412 -16379.412 -16465.774 -16465.774 334.23112 334.23112 32293.452 32293.452 1822.6207 1822.6207 Loop time of 12.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 6.887 ns/day, 3.485 hours/ns, 79.716 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.257 | 12.257 | 12.257 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089127 | 0.089127 | 0.089127 | 0.0 | 0.71 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14621 | 0.14621 | 0.14621 | 0.0 | 1.17 Other | | 0.05196 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 333.969177427185, Press = -6.03021046743354 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 -16379.412 -16379.412 -16465.774 -16465.774 334.23112 334.23112 32293.452 32293.452 1822.6207 1822.6207 16000 -16383.47 -16383.47 -16470.243 -16470.243 335.82163 335.82163 32299.623 32299.623 717.47055 717.47055 Loop time of 12.6362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.837 ns/day, 3.510 hours/ns, 79.138 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.306 | 12.306 | 12.306 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11226 | 0.11226 | 0.11226 | 0.0 | 0.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18576 | 0.18576 | 0.18576 | 0.0 | 1.47 Other | | 0.03179 | | | 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: 336062 ave 336062 max 336062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336062 Ave neighs/atom = 168.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.054290901022, Press = -3.93575268531185 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 -16383.47 -16383.47 -16470.243 -16470.243 335.82163 335.82163 32299.623 32299.623 717.47055 717.47055 17000 -16382.081 -16382.081 -16468.169 -16468.169 333.16909 333.16909 32313.215 32313.215 -337.31529 -337.31529 Loop time of 11.7875 on 1 procs for 1000 steps with 2000 atoms Performance: 7.330 ns/day, 3.274 hours/ns, 84.836 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.398 | 11.398 | 11.398 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072234 | 0.072234 | 0.072234 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22581 | 0.22581 | 0.22581 | 0.0 | 1.92 Other | | 0.0919 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 = 333.92083656663, Press = -3.7341502488223 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 -16382.081 -16382.081 -16468.169 -16468.169 333.16909 333.16909 32313.215 32313.215 -337.31529 -337.31529 18000 -16384.58 -16384.58 -16471.034 -16471.034 334.58637 334.58637 32345.246 32345.246 -3738.3727 -3738.3727 Loop time of 12.924 on 1 procs for 1000 steps with 2000 atoms Performance: 6.685 ns/day, 3.590 hours/ns, 77.376 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.653 | 12.653 | 12.653 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052421 | 0.052421 | 0.052421 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16635 | 0.16635 | 0.16635 | 0.0 | 1.29 Other | | 0.0519 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 333.642049988946, Press = -5.30847228788069 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 -16384.58 -16384.58 -16471.034 -16471.034 334.58637 334.58637 32345.246 32345.246 -3738.3727 -3738.3727 19000 -16385.486 -16385.486 -16469.335 -16469.335 324.50295 324.50295 32327.684 32327.684 -2003.464 -2003.464 Loop time of 12.2749 on 1 procs for 1000 steps with 2000 atoms Performance: 7.039 ns/day, 3.410 hours/ns, 81.467 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.025 | 12.025 | 12.025 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052155 | 0.052155 | 0.052155 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18566 | 0.18566 | 0.18566 | 0.0 | 1.51 Other | | 0.01179 | | | 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: 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 = 333.62578220254, Press = -10.4324283931182 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 -16385.486 -16385.486 -16469.335 -16469.335 324.50295 324.50295 32327.684 32327.684 -2003.464 -2003.464 20000 -16382.374 -16382.374 -16468.878 -16468.878 334.77929 334.77929 32292.704 32292.704 1628.315 1628.315 Loop time of 12.2288 on 1 procs for 1000 steps with 2000 atoms Performance: 7.065 ns/day, 3.397 hours/ns, 81.774 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.953 | 11.953 | 11.953 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082537 | 0.082537 | 0.082537 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 1.48 Other | | 0.01195 | | | 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: 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 = 333.41531839584, Press = -5.9840004046076 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 -16382.374 -16382.374 -16468.878 -16468.878 334.77929 334.77929 32292.704 32292.704 1628.315 1628.315 21000 -16388.183 -16388.183 -16471.305 -16471.305 321.69181 321.69181 32285.764 32285.764 1878.0715 1878.0715 Loop time of 12.1715 on 1 procs for 1000 steps with 2000 atoms Performance: 7.099 ns/day, 3.381 hours/ns, 82.159 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.901 | 11.901 | 11.901 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072245 | 0.072245 | 0.072245 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1869 | 0.1869 | 0.1869 | 0.0 | 1.54 Other | | 0.01185 | | | 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: 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 = 333.289541703708, Press = -2.61307828035972 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 -16388.183 -16388.183 -16471.305 -16471.305 321.69181 321.69181 32285.764 32285.764 1878.0715 1878.0715 22000 -16382.675 -16382.675 -16468.177 -16468.177 330.90129 330.90129 32303.186 32303.186 589.41257 589.41257 Loop time of 12.3654 on 1 procs for 1000 steps with 2000 atoms Performance: 6.987 ns/day, 3.435 hours/ns, 80.871 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09214 | 0.09214 | 0.09214 | 0.0 | 0.75 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22653 | 0.22653 | 0.22653 | 0.0 | 1.83 Other | | 0.01185 | | | 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: 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 = 333.245107379637, Press = -1.79332292299363 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 -16382.675 -16382.675 -16468.177 -16468.177 330.90129 330.90129 32303.186 32303.186 589.41257 589.41257 23000 -16382.131 -16382.131 -16468.641 -16468.641 334.80203 334.80203 32340.17 32340.17 -2973.1474 -2973.1474 Loop time of 11.6458 on 1 procs for 1000 steps with 2000 atoms Performance: 7.419 ns/day, 3.235 hours/ns, 85.868 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 | 11.257 | 11.257 | 11.257 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051936 | 0.051936 | 0.051936 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23498 | 0.23498 | 0.23498 | 0.0 | 2.02 Other | | 0.1019 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336062 ave 336062 max 336062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336062 Ave neighs/atom = 168.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221837737555, Press = -1.29134020127644 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 -16382.131 -16382.131 -16468.641 -16468.641 334.80203 334.80203 32340.17 32340.17 -2973.1474 -2973.1474 24000 -16386.739 -16386.739 -16470.868 -16470.868 325.59062 325.59062 32365.646 32365.646 -5885.7568 -5885.7568 Loop time of 11.8086 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.684 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.546 | 11.546 | 11.546 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052093 | 0.052093 | 0.052093 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17825 | 0.17825 | 0.17825 | 0.0 | 1.51 Other | | 0.03195 | | | 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: 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 = 333.215956472251, Press = -5.68738468873728 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 -16386.739 -16386.739 -16470.868 -16470.868 325.59062 325.59062 32365.646 32365.646 -5885.7568 -5885.7568 25000 -16382.289 -16382.289 -16467.103 -16467.103 328.23723 328.23723 32308.991 32308.991 122.97559 122.97559 Loop time of 10.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.204 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 | 10.551 | 10.551 | 10.551 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 1.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22668 | 0.22668 | 0.22668 | 0.0 | 2.07 Other | | 0.01169 | | | 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: 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 = 333.100289735898, Press = -5.29404067215097 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 -16382.289 -16382.289 -16467.103 -16467.103 328.23723 328.23723 32308.991 32308.991 122.97559 122.97559 26000 -16383.612 -16383.612 -16470.392 -16470.392 335.84752 335.84752 32284.229 32284.229 2241.5977 2241.5977 Loop time of 11.306 on 1 procs for 1000 steps with 2000 atoms Performance: 7.642 ns/day, 3.141 hours/ns, 88.448 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.057 | 11.057 | 11.057 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052054 | 0.052054 | 0.052054 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14507 | 0.14507 | 0.14507 | 0.0 | 1.28 Other | | 0.0517 | | | 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: 336056 ave 336056 max 336056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336056 Ave neighs/atom = 168.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.243640408401, Press = -2.99856703487715 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 000 -16413.168 -16413.168 -16484.224 -16484.224 274.99361 274.99361 32245.22 32245.22 4036.6813 4036.6813 27000 -16416.627 -16416.627 -16488.043 -16488.043 276.38545 276.38545 32276.272 32276.272 645.23488 645.23488 Loop time of 11.2765 on 1 procs for 1000 steps with 2000 atoms Performance: 7.662 ns/day, 3.132 hours/ns, 88.680 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.066 | 11.066 | 11.066 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072666 | 0.072666 | 0.072666 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.94 Other | | 0.03192 | | | 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 = 272.735515479718, Press = 1.4723187402679 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 -16416.627 -16416.627 -16488.043 -16488.043 276.38545 276.38545 32276.272 32276.272 645.23488 645.23488 28000 -16414.238 -16414.238 -16483.665 -16483.665 268.68961 268.68961 32283.991 32283.991 227.34511 227.34511 Loop time of 11.3265 on 1 procs for 1000 steps with 2000 atoms Performance: 7.628 ns/day, 3.146 hours/ns, 88.289 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089961 | 0.089961 | 0.089961 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20844 | 0.20844 | 0.20844 | 0.0 | 1.84 Other | | 0.0319 | | | 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 = 272.687643150705, Press = 0.637152412661507 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 -16414.238 -16414.238 -16483.665 -16483.665 268.68961 268.68961 32283.991 32283.991 227.34511 227.34511 29000 -16416.82 -16416.82 -16485.264 -16485.264 264.88641 264.88641 32279.222 32279.222 500.82944 500.82944 Loop time of 11.3009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.488 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.03 | 11.03 | 11.03 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094322 | 0.094322 | 0.094322 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 1.46 Other | | 0.01185 | | | 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: 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 = 272.675987108109, Press = 1.10135368874714 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 -16416.82 -16416.82 -16485.264 -16485.264 264.88641 264.88641 32279.222 32279.222 500.82944 500.82944 30000 -16415.969 -16415.969 -16485.206 -16485.206 267.95298 267.95298 32303.197 32303.197 -1840.3408 -1840.3408 Loop time of 11.2514 on 1 procs for 1000 steps with 2000 atoms Performance: 7.679 ns/day, 3.125 hours/ns, 88.878 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 1.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20564 | 0.20564 | 0.20564 | 0.0 | 1.83 Other | | 0.07197 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 = 272.704984553515, Press = 1.56049923438687 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 -16415.969 -16415.969 -16485.206 -16485.206 267.95298 267.95298 32303.197 32303.197 -1840.3408 -1840.3408 31000 -16413.865 -16413.865 -16485.058 -16485.058 275.52236 275.52236 32311.146 32311.146 -2530.2348 -2530.2348 Loop time of 11.1398 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.094 hours/ns, 89.768 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.769 | 10.769 | 10.769 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052776 | 0.052776 | 0.052776 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28577 | 0.28577 | 0.28577 | 0.0 | 2.57 Other | | 0.03217 | | | 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: 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 = 272.731102391717, Press = -0.711122944317468 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 -16413.865 -16413.865 -16485.058 -16485.058 275.52236 275.52236 32311.146 32311.146 -2530.2348 -2530.2348 32000 -16414.993 -16414.993 -16486.032 -16486.032 274.9296 274.9296 32284.371 32284.371 -52.509995 -52.509995 Loop time of 10.7417 on 1 procs for 1000 steps with 2000 atoms Performance: 8.043 ns/day, 2.984 hours/ns, 93.096 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.461 | 10.461 | 10.461 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092379 | 0.092379 | 0.092379 | 0.0 | 0.86 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15625 | 0.15625 | 0.15625 | 0.0 | 1.45 Other | | 0.03189 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 272.662396013641, Press = -1.41396875448413 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 -16414.993 -16414.993 -16486.032 -16486.032 274.9296 274.9296 32284.371 32284.371 -52.509995 -52.509995 33000 -16414.341 -16414.341 -16485.24 -16485.24 274.38713 274.38713 32268.255 32268.255 1675.6938 1675.6938 Loop time of 11.2053 on 1 procs for 1000 steps with 2000 atoms Performance: 7.711 ns/day, 3.113 hours/ns, 89.243 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09699 | 0.09699 | 0.09699 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21463 | 0.21463 | 0.21463 | 0.0 | 1.92 Other | | 0.03191 | | | 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: 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 = 272.667070100386, Press = 0.149941174033337 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 -16414.341 -16414.341 -16485.24 -16485.24 274.38713 274.38713 32268.255 32268.255 1675.6938 1675.6938 34000 -16415.62 -16415.62 -16486.702 -16486.702 275.09499 275.09499 32272.298 32272.298 1172.5151 1172.5151 Loop time of 12.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.177 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.647 | 12.647 | 12.647 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052478 | 0.052478 | 0.052478 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22538 | 0.22538 | 0.22538 | 0.0 | 1.74 Other | | 0.03201 | | | 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: 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 = 272.634476338006, Press = 1.46140866179623 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 -16415.62 -16415.62 -16486.702 -16486.702 275.09499 275.09499 32272.298 32272.298 1172.5151 1172.5151 35000 -16413.837 -16413.837 -16485.4 -16485.4 276.9547 276.9547 32305.211 32305.211 -1970.4661 -1970.4661 Loop time of 12.8595 on 1 procs for 1000 steps with 2000 atoms Performance: 6.719 ns/day, 3.572 hours/ns, 77.763 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032122 | 0.032122 | 0.032122 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25426 | 0.25426 | 0.25426 | 0.0 | 1.98 Other | | 0.05178 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 272.644052951368, Press = 2.20226405091594 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 -16413.837 -16413.837 -16485.4 -16485.4 276.9547 276.9547 32305.211 32305.211 -1970.4661 -1970.4661 36000 -16414.228 -16414.228 -16482.945 -16482.945 265.94426 265.94426 32328.881 32328.881 -4131.4395 -4131.4395 Loop time of 12.3666 on 1 procs for 1000 steps with 2000 atoms Performance: 6.987 ns/day, 3.435 hours/ns, 80.863 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.072 | 12.072 | 12.072 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077327 | 0.077327 | 0.077327 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2052 | 0.2052 | 0.2052 | 0.0 | 1.66 Other | | 0.01187 | | | 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: 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 = 272.670409176071, Press = -0.049452080600682 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 -16414.228 -16414.228 -16482.945 -16482.945 265.94426 265.94426 32328.881 32328.881 -4131.4395 -4131.4395 37000 -16417.651 -16417.651 -16487.347 -16487.347 269.73253 269.73253 32289.143 32289.143 -672.81988 -672.81988 Loop time of 13.2251 on 1 procs for 1000 steps with 2000 atoms Performance: 6.533 ns/day, 3.674 hours/ns, 75.614 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092308 | 0.092308 | 0.092308 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17961 | 0.17961 | 0.17961 | 0.0 | 1.36 Other | | 0.05184 | | | 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: 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 = 272.71029143133, Press = -0.968829863917671 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 -16417.651 -16417.651 -16487.347 -16487.347 269.73253 269.73253 32289.143 32289.143 -672.81988 -672.81988 38000 -16413.92 -16413.92 -16486.242 -16486.242 279.89433 279.89433 32265.408 32265.408 1896.2344 1896.2344 Loop time of 13.1919 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.664 hours/ns, 75.804 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052279 | 0.052279 | 0.052279 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16404 | 0.16404 | 0.16404 | 0.0 | 1.24 Other | | 0.0319 | | | 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: 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 = 272.743715033204, Press = 0.10699835906733 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 -16413.92 -16413.92 -16486.242 -16486.242 279.89433 279.89433 32265.408 32265.408 1896.2344 1896.2344 39000 -16412.988 -16412.988 -16484.531 -16484.531 276.87948 276.87948 32273.741 32273.741 1289.1176 1289.1176 Loop time of 12.7651 on 1 procs for 1000 steps with 2000 atoms Performance: 6.768 ns/day, 3.546 hours/ns, 78.338 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092399 | 0.092399 | 0.092399 | 0.0 | 0.72 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 1.13 Other | | 0.01192 | | | 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: 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 = 272.78954883253, Press = 1.28028246135475 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 -16412.988 -16412.988 -16484.531 -16484.531 276.87948 276.87948 32273.741 32273.741 1289.1176 1289.1176 40000 -16410.381 -16410.381 -16483.122 -16483.122 281.51649 281.51649 32292.913 32292.913 -484.10563 -484.10563 Loop time of 13.5021 on 1 procs for 1000 steps with 2000 atoms Performance: 6.399 ns/day, 3.751 hours/ns, 74.063 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.13 | 13.13 | 13.13 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29808 | 0.29808 | 0.29808 | 0.0 | 2.21 Other | | 0.03189 | | | 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: 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 = 272.908719782717, Press = 1.4381765574609 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 -16410.381 -16410.381 -16483.122 -16483.122 281.51649 281.51649 32292.913 32292.913 -484.10563 -484.10563 41000 -16412.857 -16412.857 -16483.012 -16483.012 271.50616 271.50616 32332.184 32332.184 -4450.8405 -4450.8405 Loop time of 12.7499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.777 ns/day, 3.542 hours/ns, 78.432 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.442 | 12.442 | 12.442 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052277 | 0.052277 | 0.052277 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2437 | 0.2437 | 0.2437 | 0.0 | 1.91 Other | | 0.01183 | | | 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: 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 = 272.89532722134, Press = 0.742470410740403 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 -16412.857 -16412.857 -16483.012 -16483.012 271.50616 271.50616 32332.184 32332.184 -4450.8405 -4450.8405 42000 -16414.95 -16414.95 -16485.218 -16485.218 271.94443 271.94443 32323.836 32323.836 -3802.3696 -3802.3696 Loop time of 12.9687 on 1 procs for 1000 steps with 2000 atoms Performance: 6.662 ns/day, 3.602 hours/ns, 77.109 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.508 | 12.508 | 12.508 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052618 | 0.052618 | 0.052618 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32546 | 0.32546 | 0.32546 | 0.0 | 2.51 Other | | 0.0823 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 = 272.898010756075, Press = -0.960059023372269 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 -16414.95 -16414.95 -16485.218 -16485.218 271.94443 271.94443 32323.836 32323.836 -3802.3696 -3802.3696 43000 -16415.653 -16415.653 -16484.983 -16484.983 268.31157 268.31157 32283.098 32283.098 156.30176 156.30176 Loop time of 12.0543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.168 ns/day, 3.348 hours/ns, 82.958 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.799 | 11.799 | 11.799 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081221 | 0.081221 | 0.081221 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14221 | 0.14221 | 0.14221 | 0.0 | 1.18 Other | | 0.03173 | | | 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: 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 = 272.965562994779, Press = -0.647109378718823 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_eotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16384.065 -16384.065 -16467.897 -16467.897 324.43795 324.43795 32296.127 32296.127 1279.9866 1279.9866 44000 -16381.728 -16381.728 -16466.885 -16466.885 329.56654 329.56654 32321.546 32321.546 -1112.6436 -1112.6436 Loop time of 12.9616 on 1 procs for 1000 steps with 2000 atoms Performance: 6.666 ns/day, 3.600 hours/ns, 77.151 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.573 | 12.573 | 12.573 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072014 | 0.072014 | 0.072014 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28478 | 0.28478 | 0.28478 | 0.0 | 2.20 Other | | 0.03186 | | | 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 = 333.360762878926, Press = -1.36227628563076 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 -16381.728 -16381.728 -16466.885 -16466.885 329.56654 329.56654 32321.546 32321.546 -1112.6436 -1112.6436 45000 -16386.77 -16386.77 -16468.432 -16468.432 316.04177 316.04177 32328.387 32328.387 -2017.1635 -2017.1635 Loop time of 13.1805 on 1 procs for 1000 steps with 2000 atoms Performance: 6.555 ns/day, 3.661 hours/ns, 75.870 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.933 | 12.933 | 12.933 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031799 | 0.031799 | 0.031799 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20405 | 0.20405 | 0.20405 | 0.0 | 1.55 Other | | 0.01169 | | | 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: 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 = 333.314851200547, Press = -2.29918700109384 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 -16386.77 -16386.77 -16468.432 -16468.432 316.04177 316.04177 32328.387 32328.387 -2017.1635 -2017.1635 46000 -16381.754 -16381.754 -16468.807 -16468.807 336.90304 336.90304 32313.631 32313.631 -395.27436 -395.27436 Loop time of 12.5683 on 1 procs for 1000 steps with 2000 atoms Performance: 6.874 ns/day, 3.491 hours/ns, 79.565 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.216 | 12.216 | 12.216 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20876 | 0.20876 | 0.20876 | 0.0 | 1.66 Other | | 0.03176 | | | 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: 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 = 333.274859066184, Press = -3.12411274342914 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 -16381.754 -16381.754 -16468.807 -16468.807 336.90304 336.90304 32313.631 32313.631 -395.27436 -395.27436 47000 -16384.387 -16384.387 -16471.03 -16471.03 335.31899 335.31899 32266.974 32266.974 3896.4948 3896.4948 Loop time of 12.8934 on 1 procs for 1000 steps with 2000 atoms Performance: 6.701 ns/day, 3.582 hours/ns, 77.559 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.545 | 12.545 | 12.545 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17189 | 0.17189 | 0.17189 | 0.0 | 1.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14433 | 0.14433 | 0.14433 | 0.0 | 1.12 Other | | 0.03169 | | | 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: 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 = 333.199868736035, Press = -2.13250633849122 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 -16384.387 -16384.387 -16471.03 -16471.03 335.31899 335.31899 32266.974 32266.974 3896.4948 3896.4948 48000 -16379.741 -16379.741 -16467.599 -16467.599 340.01879 340.01879 32286.172 32286.172 2422.2904 2422.2904 Loop time of 13.6906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.311 ns/day, 3.803 hours/ns, 73.043 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.373 | 13.373 | 13.373 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13427 | 0.13427 | 0.13427 | 0.0 | 0.98 Other | | 0.07166 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 = 333.234503414757, Press = -0.452039272262874 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 -16379.741 -16379.741 -16467.599 -16467.599 340.01879 340.01879 32286.172 32286.172 2422.2904 2422.2904 49000 -16384.202 -16384.202 -16470.485 -16470.485 333.92542 333.92542 32314.196 32314.196 -662.23896 -662.23896 Loop time of 12.2561 on 1 procs for 1000 steps with 2000 atoms Performance: 7.050 ns/day, 3.404 hours/ns, 81.592 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.007 | 12.007 | 12.007 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052214 | 0.052214 | 0.052214 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14541 | 0.14541 | 0.14541 | 0.0 | 1.19 Other | | 0.05172 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 333.258347975401, Press = -1.04105603471583 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 -16384.202 -16384.202 -16470.485 -16470.485 333.92542 333.92542 32314.196 32314.196 -662.23896 -662.23896 50000 -16380.628 -16380.628 -16467.594 -16467.594 336.56665 336.56665 32316.647 32316.647 -588.85813 -588.85813 Loop time of 11.8482 on 1 procs for 1000 steps with 2000 atoms Performance: 7.292 ns/day, 3.291 hours/ns, 84.401 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.549 | 11.549 | 11.549 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051635 | 0.051635 | 0.051635 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23589 | 0.23589 | 0.23589 | 0.0 | 1.99 Other | | 0.01152 | | | 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: 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 = 333.248823440653, Press = -1.44510548668893 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 -16380.628 -16380.628 -16467.594 -16467.594 336.56665 336.56665 32316.647 32316.647 -588.85813 -588.85813 51000 -16386.038 -16386.038 -16470.304 -16470.304 326.11569 326.11569 32322.797 32322.797 -1569.1786 -1569.1786 Loop time of 12.4017 on 1 procs for 1000 steps with 2000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.634 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.033 | 12.033 | 12.033 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2452 | 0.2452 | 0.2452 | 0.0 | 1.98 Other | | 0.01163 | | | 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: 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 = 333.249782004379, Press = -1.66204367326278 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 -16386.038 -16386.038 -16470.304 -16470.304 326.11569 326.11569 32322.797 32322.797 -1569.1786 -1569.1786 52000 -16375.329 -16375.329 -16466.529 -16466.529 352.94963 352.94963 32339.138 32339.138 -2506.6355 -2506.6355 Loop time of 11.0735 on 1 procs for 1000 steps with 2000 atoms Performance: 7.802 ns/day, 3.076 hours/ns, 90.306 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071376 | 0.071376 | 0.071376 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16369 | 0.16369 | 0.16369 | 0.0 | 1.48 Other | | 0.01146 | | | 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: 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 = 333.273743973736, Press = -2.60063086900492 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 -16375.329 -16375.329 -16466.529 -16466.529 352.94963 352.94963 32339.138 32339.138 -2506.6355 -2506.6355 53000 -16385.902 -16385.902 -16470.439 -16470.439 327.16714 327.16714 32287.093 32287.093 1969.9638 1969.9638 Loop time of 11.7015 on 1 procs for 1000 steps with 2000 atoms Performance: 7.384 ns/day, 3.250 hours/ns, 85.459 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083936 | 0.083936 | 0.083936 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26425 | 0.26425 | 0.26425 | 0.0 | 2.26 Other | | 0.03168 | | | 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: 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 = 333.293648961986, Press = -3.08663402577279 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 -16385.902 -16385.902 -16470.439 -16470.439 327.16714 327.16714 32287.093 32287.093 1969.9638 1969.9638 54000 -16382.452 -16382.452 -16468.854 -16468.854 334.38299 334.38299 32280.652 32280.652 2823.1772 2823.1772 Loop time of 11.8351 on 1 procs for 1000 steps with 2000 atoms Performance: 7.300 ns/day, 3.288 hours/ns, 84.494 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031482 | 0.031482 | 0.031482 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31451 | 0.31451 | 0.31451 | 0.0 | 2.66 Other | | 0.05162 | | | 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: 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 = 333.278621558968, Press = -1.24740148314325 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 -16382.452 -16382.452 -16468.854 -16468.854 334.38299 334.38299 32280.652 32280.652 2823.1772 2823.1772 55000 -16387.11 -16387.11 -16471.71 -16471.71 327.41024 327.41024 32292.43 32292.43 1254.6715 1254.6715 Loop time of 11.7457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.356 ns/day, 3.263 hours/ns, 85.137 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.334 | 11.334 | 11.334 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092196 | 0.092196 | 0.092196 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28775 | 0.28775 | 0.28775 | 0.0 | 2.45 Other | | 0.03172 | | | 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: 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 = 333.258536094178, Press = -1.00952347856461 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 -16387.11 -16387.11 -16471.71 -16471.71 327.41024 327.41024 32292.43 32292.43 1254.6715 1254.6715 56000 -16381.306 -16381.306 -16468.289 -16468.289 336.63108 336.63108 32319.957 32319.957 -1015.5973 -1015.5973 Loop time of 11.5744 on 1 procs for 1000 steps with 2000 atoms Performance: 7.465 ns/day, 3.215 hours/ns, 86.398 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.266 | 11.266 | 11.266 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 1.42 Other | | 0.03166 | | | 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: 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 11.1686 on 1 procs for 1000 steps with 2000 atoms Performance: 7.736 ns/day, 3.102 hours/ns, 89.537 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05144 | 0.05144 | 0.05144 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 1.77 Other | | 0.03178 | | | 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: 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 11.2216 on 1 procs for 1000 steps with 2000 atoms Performance: 7.699 ns/day, 3.117 hours/ns, 89.114 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048844 | 0.048844 | 0.048844 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18532 | 0.18532 | 0.18532 | 0.0 | 1.65 Other | | 0.08179 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 11.5149 on 1 procs for 1000 steps with 2000 atoms Performance: 7.503 ns/day, 3.199 hours/ns, 86.844 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.099 | 11.099 | 11.099 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13194 | 0.13194 | 0.13194 | 0.0 | 1.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27239 | 0.27239 | 0.27239 | 0.0 | 2.37 Other | | 0.0117 | | | 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: 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 10.4403 on 1 procs for 1000 steps with 2000 atoms Performance: 8.276 ns/day, 2.900 hours/ns, 95.783 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.253 | 10.253 | 10.253 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031876 | 0.031876 | 0.031876 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12396 | 0.12396 | 0.12396 | 0.0 | 1.19 Other | | 0.03173 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 11.1729 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.104 hours/ns, 89.502 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031528 | 0.031528 | 0.031528 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.144 | 0.144 | 0.144 | 0.0 | 1.29 Other | | 0.0114 | | | 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: 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 10.0861 on 1 procs for 1000 steps with 2000 atoms Performance: 8.566 ns/day, 2.802 hours/ns, 99.146 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7835 | 9.7835 | 9.7835 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 1.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18487 | 0.18487 | 0.18487 | 0.0 | 1.83 Other | | 0.01168 | | | 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: 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 10.6036 on 1 procs for 1000 steps with 2000 atoms Performance: 8.148 ns/day, 2.945 hours/ns, 94.307 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20418 | 0.20418 | 0.20418 | 0.0 | 1.93 Other | | 0.03133 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 10.3042 on 1 procs for 1000 steps with 2000 atoms Performance: 8.385 ns/day, 2.862 hours/ns, 97.047 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.097 | 10.097 | 10.097 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07124 | 0.07124 | 0.07124 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12373 | 0.12373 | 0.12373 | 0.0 | 1.20 Other | | 0.01176 | | | 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: 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 10.727 on 1 procs for 1000 steps with 2000 atoms Performance: 8.054 ns/day, 2.980 hours/ns, 93.223 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.478 | 10.478 | 10.478 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051838 | 0.051838 | 0.051838 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18549 | 0.18549 | 0.18549 | 0.0 | 1.73 Other | | 0.01156 | | | 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: 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 10.5623 on 1 procs for 1000 steps with 2000 atoms Performance: 8.180 ns/day, 2.934 hours/ns, 94.677 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.205 | 10.205 | 10.205 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071492 | 0.071492 | 0.071492 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25378 | 0.25378 | 0.25378 | 0.0 | 2.40 Other | | 0.03148 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 10.1973 on 1 procs for 1000 steps with 2000 atoms Performance: 8.473 ns/day, 2.833 hours/ns, 98.066 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8492 | 9.8492 | 9.8492 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091643 | 0.091643 | 0.091643 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21029 | 0.21029 | 0.21029 | 0.0 | 2.06 Other | | 0.04614 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 10.4207 on 1 procs for 1000 steps with 2000 atoms Performance: 8.291 ns/day, 2.895 hours/ns, 95.963 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.254 | 10.254 | 10.254 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031391 | 0.031391 | 0.031391 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12419 | 0.12419 | 0.12419 | 0.0 | 1.19 Other | | 0.01153 | | | 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 = 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 9.6816 on 1 procs for 1000 steps with 2000 atoms Performance: 8.924 ns/day, 2.689 hours/ns, 103.289 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.463 | 9.463 | 9.463 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10264 | 0.10264 | 0.10264 | 0.0 | 1.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10451 | 0.10451 | 0.10451 | 0.0 | 1.08 Other | | 0.01145 | | | 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: 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 9.76148 on 1 procs for 1000 steps with 2000 atoms Performance: 8.851 ns/day, 2.712 hours/ns, 102.443 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5146 | 9.5146 | 9.5146 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051166 | 0.051166 | 0.051166 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 1.89 Other | | 0.01139 | | | 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: 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 9.69166 on 1 procs for 1000 steps with 2000 atoms Performance: 8.915 ns/day, 2.692 hours/ns, 103.182 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4648 | 9.4648 | 9.4648 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05129 | 0.05129 | 0.05129 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16404 | 0.16404 | 0.16404 | 0.0 | 1.69 Other | | 0.01148 | | | 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 = 333.312240178299, 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 10.6625 on 1 procs for 1000 steps with 2000 atoms Performance: 8.103 ns/day, 2.962 hours/ns, 93.787 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.416 | 10.416 | 10.416 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051408 | 0.051408 | 0.051408 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 1.54 Other | | 0.03147 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 11.4001 on 1 procs for 1000 steps with 2000 atoms Performance: 7.579 ns/day, 3.167 hours/ns, 87.719 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.072 | 11.072 | 11.072 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031711 | 0.031711 | 0.031711 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28491 | 0.28491 | 0.28491 | 0.0 | 2.50 Other | | 0.01144 | | | 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 = 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 9.405 on 1 procs for 1000 steps with 2000 atoms Performance: 9.187 ns/day, 2.612 hours/ns, 106.326 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1176 | 9.1176 | 9.1176 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091494 | 0.091494 | 0.091494 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 1.96 Other | | 0.01153 | | | 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: 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 9.62695 on 1 procs for 1000 steps with 2000 atoms Performance: 8.975 ns/day, 2.674 hours/ns, 103.875 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 | 9.3397 | 9.3397 | 9.3397 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071242 | 0.071242 | 0.071242 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20471 | 0.20471 | 0.20471 | 0.0 | 2.13 Other | | 0.01131 | | | 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 = 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 9.96075 on 1 procs for 1000 steps with 2000 atoms Performance: 8.674 ns/day, 2.767 hours/ns, 100.394 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6831 | 9.6831 | 9.6831 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051686 | 0.051686 | 0.051686 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2144 | 0.2144 | 0.2144 | 0.0 | 2.15 Other | | 0.01156 | | | 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: 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 9.8233 on 1 procs for 1000 steps with 2000 atoms Performance: 8.795 ns/day, 2.729 hours/ns, 101.799 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5772 | 9.5772 | 9.5772 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 1.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12394 | 0.12394 | 0.12394 | 0.0 | 1.26 Other | | 0.01154 | | | 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: 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 9.8579 on 1 procs for 1000 steps with 2000 atoms Performance: 8.765 ns/day, 2.738 hours/ns, 101.441 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 | 9.5298 | 9.5298 | 9.5298 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05162 | 0.05162 | 0.05162 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24488 | 0.24488 | 0.24488 | 0.0 | 2.48 Other | | 0.03157 | | | 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: 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 9.7386 on 1 procs for 1000 steps with 2000 atoms Performance: 8.872 ns/day, 2.705 hours/ns, 102.684 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5318 | 9.5318 | 9.5318 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051248 | 0.051248 | 0.051248 | 0.0 | 0.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14413 | 0.14413 | 0.14413 | 0.0 | 1.48 Other | | 0.01137 | | | 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 = 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 9.79662 on 1 procs for 1000 steps with 2000 atoms Performance: 8.819 ns/day, 2.721 hours/ns, 102.076 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5695 | 9.5695 | 9.5695 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051459 | 0.051459 | 0.051459 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16417 | 0.16417 | 0.16417 | 0.0 | 1.68 Other | | 0.01144 | | | 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: 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 9.85165 on 1 procs for 1000 steps with 2000 atoms Performance: 8.770 ns/day, 2.737 hours/ns, 101.506 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6408 | 9.6408 | 9.6408 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033763 | 0.033763 | 0.033763 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 1.48 Other | | 0.03156 | | | 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: 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 8.39405 on 1 procs for 1000 steps with 2000 atoms Performance: 10.293 ns/day, 2.332 hours/ns, 119.132 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1465 | 8.1465 | 8.1465 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031395 | 0.031395 | 0.031395 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20464 | 0.20464 | 0.20464 | 0.0 | 2.44 Other | | 0.01145 | | | 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: 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 9.81596 on 1 procs for 1000 steps with 2000 atoms Performance: 8.802 ns/day, 2.727 hours/ns, 101.875 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4833 | 9.4833 | 9.4833 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051395 | 0.051395 | 0.051395 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24076 | 0.24076 | 0.24076 | 0.0 | 2.45 Other | | 0.04047 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 9.75887 on 1 procs for 1000 steps with 2000 atoms Performance: 8.853 ns/day, 2.711 hours/ns, 102.471 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 | 9.5516 | 9.5516 | 9.5516 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051143 | 0.051143 | 0.051143 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1447 | 0.1447 | 0.1447 | 0.0 | 1.48 Other | | 0.01143 | | | 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: 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 8.06771 on 1 procs for 1000 steps with 2000 atoms Performance: 10.709 ns/day, 2.241 hours/ns, 123.951 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8809 | 7.8809 | 7.8809 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 0.38 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.1445 | 0.1445 | 0.1445 | 0.0 | 1.79 Other | | 0.01135 | | | 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 = 333.354086272273, 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 7.8746 on 1 procs for 1000 steps with 2000 atoms Performance: 10.972 ns/day, 2.187 hours/ns, 126.991 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6649 | 7.6649 | 7.6649 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051113 | 0.051113 | 0.051113 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 1.87 Other | | 0.01157 | | | 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: 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 9.09819 on 1 procs for 1000 steps with 2000 atoms Performance: 9.496 ns/day, 2.527 hours/ns, 109.912 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 | 8.8705 | 8.8705 | 8.8705 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091153 | 0.091153 | 0.091153 | 0.0 | 1.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 1.38 Other | | 0.01131 | | | 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: 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 7.81394 on 1 procs for 1000 steps with 2000 atoms Performance: 11.057 ns/day, 2.171 hours/ns, 127.976 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6456 | 7.6456 | 7.6456 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031281 | 0.031281 | 0.031281 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12551 | 0.12551 | 0.12551 | 0.0 | 1.61 Other | | 0.01155 | | | 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: 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 7.70408 on 1 procs for 1000 steps with 2000 atoms Performance: 11.215 ns/day, 2.140 hours/ns, 129.801 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4725 | 7.4725 | 7.4725 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073721 | 0.073721 | 0.073721 | 0.0 | 0.96 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14636 | 0.14636 | 0.14636 | 0.0 | 1.90 Other | | 0.01143 | | | 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: 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 7.44036 on 1 procs for 1000 steps with 2000 atoms Performance: 11.612 ns/day, 2.067 hours/ns, 134.402 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.253 | 7.253 | 7.253 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050694 | 0.050694 | 0.050694 | 0.0 | 0.68 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12527 | 0.12527 | 0.12527 | 0.0 | 1.68 Other | | 0.01134 | | | 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 = 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 7.32214 on 1 procs for 1000 steps with 2000 atoms Performance: 11.800 ns/day, 2.034 hours/ns, 136.572 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 | 7.1345 | 7.1345 | 7.1345 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030845 | 0.030845 | 0.030845 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1455 | 0.1455 | 0.1455 | 0.0 | 1.99 Other | | 0.01123 | | | 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 = 333.428110082788, 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 7.09657 on 1 procs for 1000 steps with 2000 atoms Performance: 12.175 ns/day, 1.971 hours/ns, 140.913 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9063 | 6.9063 | 6.9063 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052619 | 0.052619 | 0.052619 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12614 | 0.12614 | 0.12614 | 0.0 | 1.78 Other | | 0.01147 | | | 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 = 333.42726867632, 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 7.86296 on 1 procs for 1000 steps with 2000 atoms Performance: 10.988 ns/day, 2.184 hours/ns, 127.179 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7147 | 7.7147 | 7.7147 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0309 | 0.0309 | 0.0309 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10571 | 0.10571 | 0.10571 | 0.0 | 1.34 Other | | 0.01164 | | | 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 = 333.430926912299, 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 8.26907 on 1 procs for 1000 steps with 2000 atoms Performance: 10.449 ns/day, 2.297 hours/ns, 120.933 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 | 8.099 | 8.099 | 8.099 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10552 | 0.10552 | 0.10552 | 0.0 | 1.28 Other | | 0.03321 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 7.76063 on 1 procs for 1000 steps with 2000 atoms Performance: 11.133 ns/day, 2.156 hours/ns, 128.856 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4489 | 7.4489 | 7.4489 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 1.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19882 | 0.19882 | 0.19882 | 0.0 | 2.56 Other | | 0.01163 | | | 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: 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 9.91225 on 1 procs for 1000 steps with 2000 atoms Performance: 8.716 ns/day, 2.753 hours/ns, 100.885 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6528 | 9.6528 | 9.6528 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031948 | 0.031948 | 0.031948 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19542 | 0.19542 | 0.19542 | 0.0 | 1.97 Other | | 0.03203 | | | 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: 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 9.87432 on 1 procs for 1000 steps with 2000 atoms Performance: 8.750 ns/day, 2.743 hours/ns, 101.273 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6443 | 9.6443 | 9.6443 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052019 | 0.052019 | 0.052019 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1663 | 0.1663 | 0.1663 | 0.0 | 1.68 Other | | 0.01172 | | | 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 = 333.40729760555, 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 9.93342 on 1 procs for 1000 steps with 2000 atoms Performance: 8.698 ns/day, 2.759 hours/ns, 100.670 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6834 | 9.6834 | 9.6834 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052195 | 0.052195 | 0.052195 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 1.67 Other | | 0.03173 | | | 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: 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 9.87135 on 1 procs for 1000 steps with 2000 atoms Performance: 8.753 ns/day, 2.742 hours/ns, 101.303 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6021 | 9.6021 | 9.6021 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031778 | 0.031778 | 0.031778 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20588 | 0.20588 | 0.20588 | 0.0 | 2.09 Other | | 0.03161 | | | 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: 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 10.0411 on 1 procs for 1000 steps with 2000 atoms Performance: 8.605 ns/day, 2.789 hours/ns, 99.591 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8098 | 9.8098 | 9.8098 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072285 | 0.072285 | 0.072285 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12706 | 0.12706 | 0.12706 | 0.0 | 1.27 Other | | 0.0319 | | | 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: 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 10.0158 on 1 procs for 1000 steps with 2000 atoms Performance: 8.626 ns/day, 2.782 hours/ns, 99.842 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7859 | 9.7859 | 9.7859 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052305 | 0.052305 | 0.052305 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16576 | 0.16576 | 0.16576 | 0.0 | 1.65 Other | | 0.01179 | | | 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 9.94383 on 1 procs for 1000 steps with 2000 atoms Performance: 8.689 ns/day, 2.762 hours/ns, 100.565 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 | 9.7142 | 9.7142 | 9.7142 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052281 | 0.052281 | 0.052281 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14562 | 0.14562 | 0.14562 | 0.0 | 1.46 Other | | 0.03174 | | | 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: 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 9.92079 on 1 procs for 1000 steps with 2000 atoms Performance: 8.709 ns/day, 2.756 hours/ns, 100.798 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7104 | 9.7104 | 9.7104 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071989 | 0.071989 | 0.071989 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12554 | 0.12554 | 0.12554 | 0.0 | 1.27 Other | | 0.0128 | | | 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: 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 10.1387 on 1 procs for 1000 steps with 2000 atoms Performance: 8.522 ns/day, 2.816 hours/ns, 98.632 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9071 | 9.9071 | 9.9071 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11324 | 0.11324 | 0.11324 | 0.0 | 1.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10624 | 0.10624 | 0.10624 | 0.0 | 1.05 Other | | 0.01212 | | | 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: 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 9.84361 on 1 procs for 1000 steps with 2000 atoms Performance: 8.777 ns/day, 2.734 hours/ns, 101.589 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5946 | 9.5946 | 9.5946 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 1.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12567 | 0.12567 | 0.12567 | 0.0 | 1.28 Other | | 0.01158 | | | 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: 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 9.71839 on 1 procs for 1000 steps with 2000 atoms Performance: 8.890 ns/day, 2.700 hours/ns, 102.898 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4906 | 9.4906 | 9.4906 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091499 | 0.091499 | 0.091499 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 1.28 Other | | 0.01167 | | | 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: 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 9.82664 on 1 procs for 1000 steps with 2000 atoms Performance: 8.792 ns/day, 2.730 hours/ns, 101.764 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5378 | 9.5378 | 9.5378 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2453 | 0.2453 | 0.2453 | 0.0 | 2.50 Other | | 0.01165 | | | 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: 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 10.0109 on 1 procs for 1000 steps with 2000 atoms Performance: 8.631 ns/day, 2.781 hours/ns, 99.892 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7211 | 9.7211 | 9.7211 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072129 | 0.072129 | 0.072129 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20586 | 0.20586 | 0.20586 | 0.0 | 2.06 Other | | 0.01178 | | | 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 = 333.35013817893, 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 9.90295 on 1 procs for 1000 steps with 2000 atoms Performance: 8.725 ns/day, 2.751 hours/ns, 100.980 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7138 | 9.7138 | 9.7138 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051944 | 0.051944 | 0.051944 | 0.0 | 0.52 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.085325 | 0.085325 | 0.085325 | 0.0 | 0.86 Other | | 0.05182 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 9.88315 on 1 procs for 1000 steps with 2000 atoms Performance: 8.742 ns/day, 2.745 hours/ns, 101.182 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.654 | 9.654 | 9.654 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092084 | 0.092084 | 0.092084 | 0.0 | 0.93 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12527 | 0.12527 | 0.12527 | 0.0 | 1.27 Other | | 0.01179 | | | 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 = 333.31238982325, 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 9.86368 on 1 procs for 1000 steps with 2000 atoms Performance: 8.759 ns/day, 2.740 hours/ns, 101.382 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6545 | 9.6545 | 9.6545 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051994 | 0.051994 | 0.051994 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1456 | 0.1456 | 0.1456 | 0.0 | 1.48 Other | | 0.01159 | | | 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: 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 10.0909 on 1 procs for 1000 steps with 2000 atoms Performance: 8.562 ns/day, 2.803 hours/ns, 99.099 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 | 9.8805 | 9.8805 | 9.8805 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052027 | 0.052027 | 0.052027 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14665 | 0.14665 | 0.14665 | 0.0 | 1.45 Other | | 0.01166 | | | 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 = 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 10.0224 on 1 procs for 1000 steps with 2000 atoms Performance: 8.621 ns/day, 2.784 hours/ns, 99.777 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7719 | 9.7719 | 9.7719 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05226 | 0.05226 | 0.05226 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18639 | 0.18639 | 0.18639 | 0.0 | 1.86 Other | | 0.01174 | | | 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: 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 9.8445 on 1 procs for 1000 steps with 2000 atoms Performance: 8.776 ns/day, 2.735 hours/ns, 101.580 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6157 | 9.6157 | 9.6157 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031728 | 0.031728 | 0.031728 | 0.0 | 0.32 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.16532 | 0.16532 | 0.16532 | 0.0 | 1.68 Other | | 0.03167 | | | 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: 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 10.0346 on 1 procs for 1000 steps with 2000 atoms Performance: 8.610 ns/day, 2.787 hours/ns, 99.655 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.764 | 9.764 | 9.764 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052449 | 0.052449 | 0.052449 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18628 | 0.18628 | 0.18628 | 0.0 | 1.86 Other | | 0.03186 | | | 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 9.8797 on 1 procs for 1000 steps with 2000 atoms Performance: 8.745 ns/day, 2.744 hours/ns, 101.218 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.671 | 9.671 | 9.671 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031753 | 0.031753 | 0.031753 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 1.47 Other | | 0.03167 | | | 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: 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 9.95316 on 1 procs for 1000 steps with 2000 atoms Performance: 8.681 ns/day, 2.765 hours/ns, 100.471 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 | 9.724 | 9.724 | 9.724 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032156 | 0.032156 | 0.032156 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 1.66 Other | | 0.03176 | | | 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: 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 9.94333 on 1 procs for 1000 steps with 2000 atoms Performance: 8.689 ns/day, 2.762 hours/ns, 100.570 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7129 | 9.7129 | 9.7129 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052157 | 0.052157 | 0.052157 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1663 | 0.1663 | 0.1663 | 0.0 | 1.67 Other | | 0.01191 | | | 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: 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 9.96611 on 1 procs for 1000 steps with 2000 atoms Performance: 8.669 ns/day, 2.768 hours/ns, 100.340 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6963 | 9.6963 | 9.6963 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03191 | 0.03191 | 0.03191 | 0.0 | 0.32 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22602 | 0.22602 | 0.22602 | 0.0 | 2.27 Other | | 0.01188 | | | 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 = 333.34156967121, 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 10.0054 on 1 procs for 1000 steps with 2000 atoms Performance: 8.635 ns/day, 2.779 hours/ns, 99.946 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7154 | 9.7154 | 9.7154 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072366 | 0.072366 | 0.072366 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20583 | 0.20583 | 0.20583 | 0.0 | 2.06 Other | | 0.01176 | | | 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: 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 9.93043 on 1 procs for 1000 steps with 2000 atoms Performance: 8.701 ns/day, 2.758 hours/ns, 100.701 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.679 | 9.679 | 9.679 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074366 | 0.074366 | 0.074366 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 1.26 Other | | 0.05187 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 9.93413 on 1 procs for 1000 steps with 2000 atoms Performance: 8.697 ns/day, 2.759 hours/ns, 100.663 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 | 9.6752 | 9.6752 | 9.6752 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062078 | 0.062078 | 0.062078 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.66 Other | | 0.03158 | | | 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: 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 9.83865 on 1 procs for 1000 steps with 2000 atoms Performance: 8.782 ns/day, 2.733 hours/ns, 101.640 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5497 | 9.5497 | 9.5497 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071637 | 0.071637 | 0.071637 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18556 | 0.18556 | 0.18556 | 0.0 | 1.89 Other | | 0.03173 | | | 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: 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 9.81728 on 1 procs for 1000 steps with 2000 atoms Performance: 8.801 ns/day, 2.727 hours/ns, 101.861 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5288 | 9.5288 | 9.5288 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071559 | 0.071559 | 0.071559 | 0.0 | 0.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18549 | 0.18549 | 0.18549 | 0.0 | 1.89 Other | | 0.03144 | | | 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: 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 9.86493 on 1 procs for 1000 steps with 2000 atoms Performance: 8.758 ns/day, 2.740 hours/ns, 101.369 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.655 | 9.655 | 9.655 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052138 | 0.052138 | 0.052138 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1461 | 0.1461 | 0.1461 | 0.0 | 1.48 Other | | 0.01167 | | | 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: 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 9.84826 on 1 procs for 1000 steps with 2000 atoms Performance: 8.773 ns/day, 2.736 hours/ns, 101.541 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5495 | 9.5495 | 9.5495 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061917 | 0.061917 | 0.061917 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20518 | 0.20518 | 0.20518 | 0.0 | 2.08 Other | | 0.03166 | | | 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: 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 9.88791 on 1 procs for 1000 steps with 2000 atoms Performance: 8.738 ns/day, 2.747 hours/ns, 101.134 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6787 | 9.6787 | 9.6787 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072234 | 0.072234 | 0.072234 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12524 | 0.12524 | 0.12524 | 0.0 | 1.27 Other | | 0.01167 | | | 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: 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 9.9137 on 1 procs for 1000 steps with 2000 atoms Performance: 8.715 ns/day, 2.754 hours/ns, 100.871 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7444 | 9.7444 | 9.7444 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052222 | 0.052222 | 0.052222 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10541 | 0.10541 | 0.10541 | 0.0 | 1.06 Other | | 0.01164 | | | 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: 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 9.7654 on 1 procs for 1000 steps with 2000 atoms Performance: 8.848 ns/day, 2.713 hours/ns, 102.402 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4972 | 9.4972 | 9.4972 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 1.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12449 | 0.12449 | 0.12449 | 0.0 | 1.27 Other | | 0.03161 | | | 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 32308.6789542218 LAMMPS calculation completed