LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4270926 5.4270926 5.4270926 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270926 54.270926 54.270926) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 159845.969888008 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 159845.97 159845.97 2163.5478 2163.5478 1000 -36363.968 -36363.968 -36705.746 -36705.746 330.55487 330.55487 160508.26 160508.26 345.33721 345.33721 Loop time of 47.8078 on 1 procs for 1000 steps with 8000 atoms Performance: 1.807 ns/day, 13.280 hours/ns, 20.917 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.097 | 47.097 | 47.097 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051358 | 0.051358 | 0.051358 | 0.0 | 0.11 Output | 6.26e-05 | 6.26e-05 | 6.26e-05 | 0.0 | 0.00 Modify | 0.62616 | 0.62616 | 0.62616 | 0.0 | 1.31 Other | | 0.03359 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36363.968 -36363.968 -36705.746 -36705.746 330.55487 330.55487 160508.26 160508.26 345.33721 345.33721 2000 -36398.673 -36398.673 -36708.008 -36708.008 299.17662 299.17662 160562.44 160562.44 -68.343673 -68.343673 Loop time of 49.6486 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.791 hours/ns, 20.142 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.947 | 48.947 | 48.947 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089639 | 0.089639 | 0.089639 | 0.0 | 0.18 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.55901 | 0.55901 | 0.55901 | 0.0 | 1.13 Other | | 0.05334 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350478.0 ave 350478 max 350478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350478 Ave neighs/atom = 43.809750 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36357.451 -36357.451 -36689.332 -36689.332 320.9827 320.9827 160588.78 160588.78 32.771097 32.771097 3000 -36338.686 -36338.686 -36693.582 -36693.582 343.24217 343.24217 160507.43 160507.43 613.77263 613.77263 Loop time of 49.0872 on 1 procs for 1000 steps with 8000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.372 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.361 | 48.361 | 48.361 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049835 | 0.049835 | 0.049835 | 0.0 | 0.10 Output | 6.36e-05 | 6.36e-05 | 6.36e-05 | 0.0 | 0.00 Modify | 0.58219 | 0.58219 | 0.58219 | 0.0 | 1.19 Other | | 0.09404 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350852.0 ave 350852 max 350852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350852 Ave neighs/atom = 43.856500 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36338.686 -36338.686 -36693.582 -36693.582 343.24217 343.24217 160507.43 160507.43 613.77263 613.77263 4000 -36348.139 -36348.139 -36692.422 -36692.422 332.97785 332.97785 160716.19 160716.19 -659.91237 -659.91237 Loop time of 50.7226 on 1 procs for 1000 steps with 8000 atoms Performance: 1.703 ns/day, 14.090 hours/ns, 19.715 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.08 | 50.08 | 50.08 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073919 | 0.073919 | 0.073919 | 0.0 | 0.15 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.53442 | 0.53442 | 0.53442 | 0.0 | 1.05 Other | | 0.03381 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351482.0 ave 351482 max 351482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351482 Ave neighs/atom = 43.935250 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36348.139 -36348.139 -36692.422 -36692.422 332.97785 255.2103 160351.23 160351.23 329.6568 329.6568 5000 -36514.732 -36514.732 -36777.799 -36777.799 254.42877 254.42877 160403.94 160403.94 -73.854187 -73.854187 Loop time of 54.7719 on 1 procs for 1000 steps with 8000 atoms Performance: 1.577 ns/day, 15.214 hours/ns, 18.258 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.143 | 54.143 | 54.143 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.20 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.48488 | 0.48488 | 0.48488 | 0.0 | 0.89 Other | | 0.03385 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355376.0 ave 355376 max 355376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355376 Ave neighs/atom = 44.422000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.900936190925, Press = 70.7521539840765 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36514.732 -36514.732 -36777.799 -36777.799 254.42877 254.42877 160403.94 160403.94 -73.854187 -73.854187 6000 -36509.991 -36509.991 -36772.186 -36772.186 253.58543 253.58543 160427.53 160427.53 -163.41711 -163.41711 Loop time of 46.535 on 1 procs for 1000 steps with 8000 atoms Performance: 1.857 ns/day, 12.926 hours/ns, 21.489 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.781 | 45.781 | 45.781 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.24 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.61062 | 0.61062 | 0.61062 | 0.0 | 1.31 Other | | 0.03361 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354964.0 ave 354964 max 354964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354964 Ave neighs/atom = 44.370500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.772320169113, Press = -2.31412878463565 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36509.991 -36509.991 -36772.186 -36772.186 253.58543 253.58543 160427.53 160427.53 -163.41711 -163.41711 7000 -36516.876 -36516.876 -36774.193 -36774.193 248.86755 248.86755 160436.56 160436.56 -164.83915 -164.83915 Loop time of 51.1073 on 1 procs for 1000 steps with 8000 atoms Performance: 1.691 ns/day, 14.196 hours/ns, 19.567 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.333 | 50.333 | 50.333 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.20 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.64034 | 0.64034 | 0.64034 | 0.0 | 1.25 Other | | 0.03372 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354468.0 ave 354468 max 354468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354468 Ave neighs/atom = 44.308500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.080145086341, Press = -4.78188878208069 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36516.876 -36516.876 -36774.193 -36774.193 248.86755 248.86755 160436.56 160436.56 -164.83915 -164.83915 8000 -36508.2 -36508.2 -36773.727 -36773.727 256.80809 256.80809 160367.57 160367.57 290.82271 290.82271 Loop time of 49.7657 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.824 hours/ns, 20.094 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.06 | 49.06 | 49.06 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064003 | 0.064003 | 0.064003 | 0.0 | 0.13 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.54724 | 0.54724 | 0.54724 | 0.0 | 1.10 Other | | 0.09422 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354724.0 ave 354724 max 354724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354724 Ave neighs/atom = 44.340500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090231612065, Press = 5.70703931213039 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36508.2 -36508.2 -36773.727 -36773.727 256.80809 256.80809 160367.57 160367.57 290.82271 290.82271 9000 -36515.635 -36515.635 -36785.843 -36785.843 261.3351 261.3351 160516.59 160516.59 -536.70712 -536.70712 Loop time of 49.659 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.794 hours/ns, 20.137 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.908 | 48.908 | 48.908 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.22 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.58604 | 0.58604 | 0.58604 | 0.0 | 1.18 Other | | 0.055 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354940.0 ave 354940 max 354940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354940 Ave neighs/atom = 44.367500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.068622876711, Press = -5.57024438724857 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36515.635 -36515.635 -36785.843 -36785.843 261.3351 261.3351 160516.59 160516.59 -536.70712 -536.70712 10000 -36511.417 -36511.417 -36776.129 -36776.129 256.01906 256.01906 160383.66 160383.66 244.70759 244.70759 Loop time of 45.1099 on 1 procs for 1000 steps with 8000 atoms Performance: 1.915 ns/day, 12.531 hours/ns, 22.168 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.637 | 44.637 | 44.637 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050588 | 0.050588 | 0.050588 | 0.0 | 0.11 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.38863 | 0.38863 | 0.38863 | 0.0 | 0.86 Other | | 0.03353 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355640.0 ave 355640 max 355640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355640 Ave neighs/atom = 44.455000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160290214343, Press = 2.93405924816137 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36511.417 -36511.417 -36776.129 -36776.129 256.01906 256.01906 160383.66 160383.66 244.70759 244.70759 11000 -36511.805 -36511.805 -36779.227 -36779.227 258.64004 258.64004 160409.68 160409.68 124.09203 124.09203 Loop time of 47.6407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.814 ns/day, 13.234 hours/ns, 20.990 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.878 | 46.878 | 46.878 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089795 | 0.089795 | 0.089795 | 0.0 | 0.19 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.53843 | 0.53843 | 0.53843 | 0.0 | 1.13 Other | | 0.1339 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355524.0 ave 355524 max 355524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355524 Ave neighs/atom = 44.440500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.203312791892, Press = -0.81750033824558 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36511.805 -36511.805 -36779.227 -36779.227 258.64004 258.64004 160409.68 160409.68 124.09203 124.09203 12000 -36511.833 -36511.833 -36778.924 -36778.924 258.32024 258.32024 160411.52 160411.52 75.635243 75.635243 Loop time of 48.4353 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.454 hours/ns, 20.646 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.813 | 47.813 | 47.813 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04959 | 0.04959 | 0.04959 | 0.0 | 0.10 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.53934 | 0.53934 | 0.53934 | 0.0 | 1.11 Other | | 0.03353 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355174.0 ave 355174 max 355174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355174 Ave neighs/atom = 44.396750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.40366468566, Press = 1.77155910611015 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36511.833 -36511.833 -36778.924 -36778.924 258.32024 258.32024 160411.52 160411.52 75.635243 75.635243 13000 -36514.587 -36514.587 -36781.069 -36781.069 257.73193 257.73193 160443.31 160443.31 -122.00724 -122.00724 Loop time of 48.4092 on 1 procs for 1000 steps with 8000 atoms Performance: 1.785 ns/day, 13.447 hours/ns, 20.657 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.648 | 47.648 | 47.648 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.31 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.53777 | 0.53777 | 0.53777 | 0.0 | 1.11 Other | | 0.07356 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355108.0 ave 355108 max 355108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355108 Ave neighs/atom = 44.388500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352412262519, Press = -1.53792624713417 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36514.587 -36514.587 -36781.069 -36781.069 257.73193 257.73193 160443.31 160443.31 -122.00724 -122.00724 14000 -36517.366 -36517.366 -36777.164 -36777.164 251.2673 251.2673 160327.16 160327.16 542.26362 542.26362 Loop time of 44.9682 on 1 procs for 1000 steps with 8000 atoms Performance: 1.921 ns/day, 12.491 hours/ns, 22.238 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 | 44.336 | 44.336 | 44.336 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070331 | 0.070331 | 0.070331 | 0.0 | 0.16 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.50743 | 0.50743 | 0.50743 | 0.0 | 1.13 Other | | 0.05482 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355096.0 ave 355096 max 355096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355096 Ave neighs/atom = 44.387000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.286196130928, Press = 1.91467969242663 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36517.366 -36517.366 -36777.164 -36777.164 251.2673 251.2673 160327.16 160327.16 542.26362 542.26362 15000 -36510.92 -36510.92 -36775.467 -36775.467 255.86032 255.86032 160505.01 160505.01 -539.29425 -539.29425 Loop time of 48.2124 on 1 procs for 1000 steps with 8000 atoms Performance: 1.792 ns/day, 13.392 hours/ns, 20.742 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.443 | 47.443 | 47.443 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.23 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.60421 | 0.60421 | 0.60421 | 0.0 | 1.25 Other | | 0.0545 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355480.0 ave 355480 max 355480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355480 Ave neighs/atom = 44.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159432421418, Press = -0.998940586594726 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36510.92 -36510.92 -36775.467 -36775.467 255.86032 255.86032 160505.01 160505.01 -539.29425 -539.29425 16000 -36514.898 -36514.898 -36776.959 -36776.959 253.45561 253.45561 160368.84 160368.84 248.88618 248.88618 Loop time of 49.3122 on 1 procs for 1000 steps with 8000 atoms Performance: 1.752 ns/day, 13.698 hours/ns, 20.279 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.589 | 48.589 | 48.589 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079924 | 0.079924 | 0.079924 | 0.0 | 0.16 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.56989 | 0.56989 | 0.56989 | 0.0 | 1.16 Other | | 0.07383 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354556.0 ave 354556 max 354556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354556 Ave neighs/atom = 44.319500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15731668683, Press = 0.929429106017677 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36514.898 -36514.898 -36776.959 -36776.959 253.45561 253.45561 160368.84 160368.84 248.88618 248.88618 17000 -36513.523 -36513.523 -36776.063 -36776.063 253.91883 253.91883 160396.23 160396.23 106.41999 106.41999 Loop time of 48.8746 on 1 procs for 1000 steps with 8000 atoms Performance: 1.768 ns/day, 13.576 hours/ns, 20.461 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.129 | 48.129 | 48.129 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099569 | 0.099569 | 0.099569 | 0.0 | 0.20 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.56176 | 0.56176 | 0.56176 | 0.0 | 1.15 Other | | 0.08388 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355078.0 ave 355078 max 355078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355078 Ave neighs/atom = 44.384750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173133575771, Press = -0.202853486051697 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36513.523 -36513.523 -36776.063 -36776.063 253.91883 253.91883 160396.23 160396.23 106.41999 106.41999 18000 -36518.758 -36518.758 -36775.264 -36775.264 248.08297 248.08297 160420.57 160420.57 -91.635688 -91.635688 Loop time of 51.0576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.183 hours/ns, 19.586 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.479 | 50.479 | 50.479 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05047 | 0.05047 | 0.05047 | 0.0 | 0.10 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.47333 | 0.47333 | 0.47333 | 0.0 | 0.93 Other | | 0.05441 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355128.0 ave 355128 max 355128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355128 Ave neighs/atom = 44.391000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086262504027, Press = 0.536873375417958 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36518.758 -36518.758 -36775.264 -36775.264 248.08297 248.08297 160420.57 160420.57 -91.635688 -91.635688 19000 -36513.572 -36513.572 -36776.8 -36776.8 254.58394 254.58394 160431.18 160431.18 -42.114632 -42.114632 Loop time of 48.0505 on 1 procs for 1000 steps with 8000 atoms Performance: 1.798 ns/day, 13.347 hours/ns, 20.811 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.301 | 47.301 | 47.301 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12038 | 0.12038 | 0.12038 | 0.0 | 0.25 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.56304 | 0.56304 | 0.56304 | 0.0 | 1.17 Other | | 0.06622 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354750.0 ave 354750 max 354750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354750 Ave neighs/atom = 44.343750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066683169215, Press = -0.255193771189961 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36513.572 -36513.572 -36776.8 -36776.8 254.58394 254.58394 160431.18 160431.18 -42.114632 -42.114632 20000 -36512.003 -36512.003 -36775.252 -36775.252 254.60445 254.60445 160329.9 160329.9 538.83276 538.83276 Loop time of 45.0624 on 1 procs for 1000 steps with 8000 atoms Performance: 1.917 ns/day, 12.517 hours/ns, 22.191 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.48 | 44.48 | 44.48 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069351 | 0.069351 | 0.069351 | 0.0 | 0.15 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.43908 | 0.43908 | 0.43908 | 0.0 | 0.97 Other | | 0.07385 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354952.0 ave 354952 max 354952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354952 Ave neighs/atom = 44.369000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047649262663, Press = 0.65710905149344 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36512.003 -36512.003 -36775.252 -36775.252 254.60445 254.60445 160329.9 160329.9 538.83276 538.83276 21000 -36520.354 -36520.354 -36781.026 -36781.026 252.11243 252.11243 160570.19 160570.19 -967.0568 -967.0568 Loop time of 46.0487 on 1 procs for 1000 steps with 8000 atoms Performance: 1.876 ns/day, 12.791 hours/ns, 21.716 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.463 | 45.463 | 45.463 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070086 | 0.070086 | 0.070086 | 0.0 | 0.15 Output | 7.46e-05 | 7.46e-05 | 7.46e-05 | 0.0 | 0.00 Modify | 0.46043 | 0.46043 | 0.46043 | 0.0 | 1.00 Other | | 0.05459 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355424.0 ave 355424 max 355424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355424 Ave neighs/atom = 44.428000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.004643744233, Press = -0.771120279271177 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36520.354 -36520.354 -36781.026 -36781.026 252.11243 252.11243 160570.19 160570.19 -967.0568 -967.0568 22000 -36510.791 -36510.791 -36776.346 -36776.346 256.83539 256.83539 160309.55 160309.55 757.32462 757.32462 Loop time of 46.7623 on 1 procs for 1000 steps with 8000 atoms Performance: 1.848 ns/day, 12.990 hours/ns, 21.385 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.059 | 46.059 | 46.059 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090724 | 0.090724 | 0.090724 | 0.0 | 0.19 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.56858 | 0.56858 | 0.56858 | 0.0 | 1.22 Other | | 0.04397 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354650.0 ave 354650 max 354650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354650 Ave neighs/atom = 44.331250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.978192010668, Press = 0.557867743085606 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36510.791 -36510.791 -36776.346 -36776.346 256.83539 256.83539 160309.55 160309.55 757.32462 757.32462 23000 -36508.964 -36508.964 -36769.81 -36769.81 252.28105 252.28105 160474.23 160474.23 -378.3162 -378.3162 Loop time of 47.2167 on 1 procs for 1000 steps with 8000 atoms Performance: 1.830 ns/day, 13.116 hours/ns, 21.179 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.616 | 46.616 | 46.616 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07379 | 0.07379 | 0.07379 | 0.0 | 0.16 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.47206 | 0.47206 | 0.47206 | 0.0 | 1.00 Other | | 0.05436 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355440.0 ave 355440 max 355440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355440 Ave neighs/atom = 44.430000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.953254908985, Press = -0.276348311734662 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36508.964 -36508.964 -36769.81 -36769.81 252.28105 252.28105 160474.23 160474.23 -378.3162 -378.3162 24000 -36514.132 -36514.132 -36777.428 -36777.428 254.64947 254.64947 160374.23 160374.23 291.8191 291.8191 Loop time of 43.9158 on 1 procs for 1000 steps with 8000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.393 | 43.393 | 43.393 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081958 | 0.081958 | 0.081958 | 0.0 | 0.19 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.38664 | 0.38664 | 0.38664 | 0.0 | 0.88 Other | | 0.05378 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354506.0 ave 354506 max 354506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354506 Ave neighs/atom = 44.313250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.020081291651, Press = 0.564286557250388 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36514.132 -36514.132 -36777.428 -36777.428 254.64947 254.64947 160374.23 160374.23 291.8191 291.8191 25000 -36510.574 -36510.574 -36772.017 -36772.017 252.85768 252.85768 160459.99 160459.99 -248.56885 -248.56885 Loop time of 45.7235 on 1 procs for 1000 steps with 8000 atoms Performance: 1.890 ns/day, 12.701 hours/ns, 21.871 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.118 | 45.118 | 45.118 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 0.16 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.49849 | 0.49849 | 0.49849 | 0.0 | 1.09 Other | | 0.03386 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs0 ave 353316 max 353316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353316 Ave neighs/atom = 44.164500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277889464586, Press = 1.13049498888785 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36423.188 -36423.188 -36728.561 -36728.561 295.34574 295.34574 160502.27 160502.27 46.827354 46.827354 26000 -36432.713 -36432.713 -36731.164 -36731.164 288.65077 288.65077 160579.76 160579.76 -528.35392 -528.35392 Loop time of 44.1283 on 1 procs for 1000 steps with 8000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.661 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 | 43.513 | 43.513 | 43.513 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079789 | 0.079789 | 0.079789 | 0.0 | 0.18 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.48197 | 0.48197 | 0.48197 | 0.0 | 1.09 Other | | 0.0538 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352628.0 ave 352628 max 352628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352628 Ave neighs/atom = 44.078500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.304095990517, Press = 1.54726518863956 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36432.713 -36432.713 -36731.164 -36731.164 288.65077 288.65077 160579.76 160579.76 -528.35392 -528.35392 27000 -36422.402 -36422.402 -36726.527 -36726.527 294.13809 294.13809 160612.09 160612.09 -579.02066 -579.02066 Loop time of 40.5062 on 1 procs for 1000 steps with 8000 atoms Performance: 2.133 ns/day, 11.252 hours/ns, 24.688 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.968 | 39.968 | 39.968 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086485 | 0.086485 | 0.086485 | 0.0 | 0.21 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.4183 | 0.4183 | 0.4183 | 0.0 | 1.03 Other | | 0.03354 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352328.0 ave 352328 max 352328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352328 Ave neighs/atom = 44.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.337273173339, Press = 1.19570306718107 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36422.402 -36422.402 -36726.527 -36726.527 294.13809 294.13809 160612.09 160612.09 -579.02066 -579.02066 28000 -36432.046 -36432.046 -36731.732 -36731.732 289.84579 289.84579 160548.61 160548.61 -295.22721 -295.22721 Loop time of 41.1177 on 1 procs for 1000 steps with 8000 atoms Performance: 2.101 ns/day, 11.422 hours/ns, 24.320 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.639 | 40.639 | 40.639 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048295 | 0.048295 | 0.048295 | 0.0 | 0.12 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.37735 | 0.37735 | 0.37735 | 0.0 | 0.92 Other | | 0.05331 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351984.0 ave 351984 max 351984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351984 Ave neighs/atom = 43.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361376682773, Press = 0.706258627667543 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36432.046 -36432.046 -36731.732 -36731.732 289.84579 289.84579 160548.61 160548.61 -295.22721 -295.22721 29000 -36428.125 -36428.125 -36732.684 -36732.684 294.55806 294.55806 160579.07 160579.07 -410.80401 -410.80401 Loop time of 38.4316 on 1 procs for 1000 steps with 8000 atoms Performance: 2.248 ns/day, 10.675 hours/ns, 26.020 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.841 | 37.841 | 37.841 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088589 | 0.088589 | 0.088589 | 0.0 | 0.23 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.42849 | 0.42849 | 0.42849 | 0.0 | 1.11 Other | | 0.07325 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352620.0 ave 352620 max 352620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352620 Ave neighs/atom = 44.077500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368091008869, Press = 0.631845420941539 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36428.125 -36428.125 -36732.684 -36732.684 294.55806 294.55806 160579.07 160579.07 -410.80401 -410.80401 30000 -36434.493 -36434.493 -36732.837 -36732.837 288.54746 288.54746 160548.18 160548.18 -332.87472 -332.87472 Loop time of 36.52 on 1 procs for 1000 steps with 8000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.382 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.957 | 35.957 | 35.957 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068439 | 0.068439 | 0.068439 | 0.0 | 0.19 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.46043 | 0.46043 | 0.46043 | 0.0 | 1.26 Other | | 0.03365 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352518.0 ave 352518 max 352518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352518 Ave neighs/atom = 44.064750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.324751630546, Press = 0.275554550678422 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36434.493 -36434.493 -36732.837 -36732.837 288.54746 288.54746 160548.18 160548.18 -332.87472 -332.87472 31000 -36425.191 -36425.191 -36730.653 -36730.653 295.43167 295.43167 160576.43 160576.43 -411.68652 -411.68652 Loop time of 37.1483 on 1 procs for 1000 steps with 8000 atoms Performance: 2.326 ns/day, 10.319 hours/ns, 26.919 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.584 | 36.584 | 36.584 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088421 | 0.088421 | 0.088421 | 0.0 | 0.24 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.423 | 0.423 | 0.423 | 0.0 | 1.14 Other | | 0.05332 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352484.0 ave 352484 max 352484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352484 Ave neighs/atom = 44.060500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.318119479683, Press = 0.406006974268544 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36425.191 -36425.191 -36730.653 -36730.653 295.43167 295.43167 160576.43 160576.43 -411.68652 -411.68652 32000 -36431.599 -36431.599 -36735.747 -36735.747 294.16077 294.16077 160725.6 160725.6 -1323.2521 -1323.2521 Loop time of 40.1785 on 1 procs for 1000 steps with 8000 atoms Performance: 2.150 ns/day, 11.161 hours/ns, 24.889 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.685 | 39.685 | 39.685 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048131 | 0.048131 | 0.048131 | 0.0 | 0.12 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.41179 | 0.41179 | 0.41179 | 0.0 | 1.02 Other | | 0.03323 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352676.0 ave 352676 max 352676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352676 Ave neighs/atom = 44.084500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346630101143, Press = 0.330343045043052 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36431.599 -36431.599 -36735.747 -36735.747 294.16077 294.16077 160725.6 160725.6 -1323.2521 -1323.2521 33000 -36421.646 -36421.646 -36726.149 -36726.149 294.50336 294.50336 160674.08 160674.08 -1071.5037 -1071.5037 Loop time of 38.16 on 1 procs for 1000 steps with 8000 atoms Performance: 2.264 ns/day, 10.600 hours/ns, 26.205 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.58 | 37.58 | 37.58 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08875 | 0.08875 | 0.08875 | 0.0 | 0.23 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.45805 | 0.45805 | 0.45805 | 0.0 | 1.20 Other | | 0.03317 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352368.0 ave 352368 max 352368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352368 Ave neighs/atom = 44.046000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369584043221, Press = -0.134573813503444 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36421.646 -36421.646 -36726.149 -36726.149 294.50336 294.50336 160674.08 160674.08 -1071.5037 -1071.5037 34000 -36427.486 -36427.486 -36735.176 -36735.176 297.58692 297.58692 160586.64 160586.64 -469.39694 -469.39694 Loop time of 38.2432 on 1 procs for 1000 steps with 8000 atoms Performance: 2.259 ns/day, 10.623 hours/ns, 26.148 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.673 | 37.673 | 37.673 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052443 | 0.052443 | 0.052443 | 0.0 | 0.14 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.46377 | 0.46377 | 0.46377 | 0.0 | 1.21 Other | | 0.05356 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351710.0 ave 351710 max 351710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351710 Ave neighs/atom = 43.963750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373443713325, Press = 0.0783517004874097 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36343.801 -36343.801 -36688.956 -36688.956 333.82112 333.82112 160648.64 160648.64 -306.71255 -306.71255 35000 -36345.628 -36345.628 -36688.239 -36688.239 331.36078 331.36078 160594.49 160594.49 41.292803 41.292803 Loop time of 37.3151 on 1 procs for 1000 steps with 8000 atoms Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.727 | 36.727 | 36.727 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053775 | 0.053775 | 0.053775 | 0.0 | 0.14 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.50033 | 0.50033 | 0.50033 | 0.0 | 1.34 Other | | 0.03384 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350828.0 ave 350828 max 350828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350828 Ave neighs/atom = 43.853500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546807671764, Press = 1.63511908109744 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36345.628 -36345.628 -36688.239 -36688.239 331.36078 331.36078 160594.49 160594.49 41.292803 41.292803 36000 -36352.348 -36352.348 -36689.325 -36689.325 325.91148 325.91148 160487.11 160487.11 588.84679 588.84679 Loop time of 35.3047 on 1 procs for 1000 steps with 8000 atoms Performance: 2.447 ns/day, 9.807 hours/ns, 28.325 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.771 | 34.771 | 34.771 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049439 | 0.049439 | 0.049439 | 0.0 | 0.14 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.45095 | 0.45095 | 0.45095 | 0.0 | 1.28 Other | | 0.03342 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350854.0 ave 350854 max 350854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350854 Ave neighs/atom = 43.856750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.505612447501, Press = 0.385790322083637 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36352.348 -36352.348 -36689.325 -36689.325 325.91148 325.91148 160487.11 160487.11 588.84679 588.84679 37000 -36339.738 -36339.738 -36685.128 -36685.128 334.04835 334.04835 160827.84 160827.84 -1418.193 -1418.193 Loop time of 35.4547 on 1 procs for 1000 steps with 8000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.205 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.969 | 34.969 | 34.969 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04894 | 0.04894 | 0.04894 | 0.0 | 0.14 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.40284 | 0.40284 | 0.40284 | 0.0 | 1.14 Other | | 0.0343 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351092.0 ave 351092 max 351092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351092 Ave neighs/atom = 43.886500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461954119864, Press = 1.04380030040576 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36339.738 -36339.738 -36685.128 -36685.128 334.04835 334.04835 160827.84 160827.84 -1418.193 -1418.193 38000 -36346.458 -36346.458 -36691.476 -36691.476 333.68876 333.68876 160551.08 160551.08 308.48661 308.48661 Loop time of 35.5975 on 1 procs for 1000 steps with 8000 atoms Performance: 2.427 ns/day, 9.888 hours/ns, 28.092 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.035 | 35.035 | 35.035 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10974 | 0.10974 | 0.10974 | 0.0 | 0.31 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.39977 | 0.39977 | 0.39977 | 0.0 | 1.12 Other | | 0.05305 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349876.0 ave 349876 max 349876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349876 Ave neighs/atom = 43.734500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487479566747, Press = 1.63560050061541 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36346.458 -36346.458 -36691.476 -36691.476 333.68876 333.68876 160551.08 160551.08 308.48661 308.48661 39000 -36338.58 -36338.58 -36688.228 -36688.228 338.16648 338.16648 160606.04 160606.04 5.5614999 5.5614999 Loop time of 36.0588 on 1 procs for 1000 steps with 8000 atoms Performance: 2.396 ns/day, 10.016 hours/ns, 27.733 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.555 | 35.555 | 35.555 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049211 | 0.049211 | 0.049211 | 0.0 | 0.14 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.40008 | 0.40008 | 0.40008 | 0.0 | 1.11 Other | | 0.05461 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351052.0 ave 351052 max 351052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351052 Ave neighs/atom = 43.881500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.486132221164, Press = 0.701440065865733 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36338.58 -36338.58 -36688.228 -36688.228 338.16648 338.16648 160606.04 160606.04 5.5614999 5.5614999 40000 -36347.802 -36347.802 -36692.455 -36692.455 333.33514 333.33514 160702.55 160702.55 -594.71005 -594.71005 Loop time of 36.3995 on 1 procs for 1000 steps with 8000 atoms Performance: 2.374 ns/day, 10.111 hours/ns, 27.473 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.783 | 35.783 | 35.783 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048229 | 0.048229 | 0.048229 | 0.0 | 0.13 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.49526 | 0.49526 | 0.49526 | 0.0 | 1.36 Other | | 0.0734 | | | 0.20 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350974.0 ave 350974 max 350974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350974 Ave neighs/atom = 43.871750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529844483092, Press = 1.29940474608488 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36347.802 -36347.802 -36692.455 -36692.455 333.33514 333.33514 160702.55 160702.55 -594.71005 -594.71005 41000 -36340.578 -36340.578 -36689.116 -36689.116 337.09308 337.09308 160441.82 160441.82 1025.3978 1025.3978 Loop time of 35.4545 on 1 procs for 1000 steps with 8000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.205 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.024 | 35.024 | 35.024 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049052 | 0.049052 | 0.049052 | 0.0 | 0.14 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.32804 | 0.32804 | 0.32804 | 0.0 | 0.93 Other | | 0.05331 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350776.0 ave 350776 max 350776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350776 Ave neighs/atom = 43.847000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529490541806, Press = 1.11911572846317 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36340.578 -36340.578 -36689.116 -36689.116 337.09308 337.09308 160441.82 160441.82 1025.3978 1025.3978 42000 -36339.033 -36339.033 -36690.466 -36690.466 339.89278 339.89278 160692.44 160692.44 -562.68094 -562.68094 Loop time of 36.2308 on 1 procs for 1000 steps with 8000 atoms Performance: 2.385 ns/day, 10.064 hours/ns, 27.601 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.671 | 35.671 | 35.671 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048847 | 0.048847 | 0.048847 | 0.0 | 0.13 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.45718 | 0.45718 | 0.45718 | 0.0 | 1.26 Other | | 0.05388 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351418.0 ave 351418 max 351418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351418 Ave neighs/atom = 43.927250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533653822775, Press = 0.437256551404447 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36339.033 -36339.033 -36690.466 -36690.466 339.89278 339.89278 160692.44 160692.44 -562.68094 -562.68094 43000 -36346.932 -36346.932 -36691.548 -36691.548 333.29982 333.29982 160618.92 160618.92 -126.73964 -126.73964 Loop time of 34.6846 on 1 procs for 1000 steps with 8000 atoms Performance: 2.491 ns/day, 9.635 hours/ns, 28.831 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.175 | 34.175 | 34.175 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048577 | 0.048577 | 0.048577 | 0.0 | 0.14 Output | 5.49e-05 | 5.49e-05 | 5.49e-05 | 0.0 | 0.00 Modify | 0.37787 | 0.37787 | 0.37787 | 0.0 | 1.09 Other | | 0.08305 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350506.0 ave 350506 max 350506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350506 Ave neighs/atom = 43.813250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.496158617357, Press = 1.42379716791149 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36346.932 -36346.932 -36691.548 -36691.548 333.29982 333.29982 160618.92 160618.92 -126.73964 -126.73964 44000 -36347.611 -36347.611 -36691.918 -36691.918 333.00109 333.00109 160525.02 160525.02 387.66295 387.66295 Loop time of 34.7438 on 1 procs for 1000 steps with 8000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.782 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.273 | 34.273 | 34.273 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075261 | 0.075261 | 0.075261 | 0.0 | 0.22 Output | 8.52e-05 | 8.52e-05 | 8.52e-05 | 0.0 | 0.00 Modify | 0.34157 | 0.34157 | 0.34157 | 0.0 | 0.98 Other | | 0.05362 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350744.0 ave 350744 max 350744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350744 Ave neighs/atom = 43.843000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473088637378, Press = 0.808415336791838 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36347.611 -36347.611 -36691.918 -36691.918 333.00109 333.00109 160525.02 160525.02 387.66295 387.66295 45000 -36342.189 -36342.189 -36686.769 -36686.769 333.26427 333.26427 160701.88 160701.88 -707.59282 -707.59282 Loop time of 35.1706 on 1 procs for 1000 steps with 8000 atoms Performance: 2.457 ns/day, 9.770 hours/ns, 28.433 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.523 | 34.523 | 34.523 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091911 | 0.091911 | 0.091911 | 0.0 | 0.26 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.52199 | 0.52199 | 0.52199 | 0.0 | 1.48 Other | | 0.03322 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351468.0 ave 351468 max 351468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351468 Ave neighs/atom = 43.933500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424912431855, Press = 0.790797588674084 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36342.189 -36342.189 -36686.769 -36686.769 333.26427 333.26427 160701.88 160701.88 -707.59282 -707.59282 46000 -36349.394 -36349.394 -36695.236 -36695.236 334.48502 334.48502 160523.82 160523.82 374.52413 374.52413 Loop time of 37.2387 on 1 procs for 1000 steps with 8000 atoms Performance: 2.320 ns/day, 10.344 hours/ns, 26.854 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.715 | 36.715 | 36.715 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 0.32 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.36939 | 0.36939 | 0.36939 | 0.0 | 0.99 Other | | 0.0357 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350074.0 ave 350074 max 350074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350074 Ave neighs/atom = 43.759250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401857804357, Press = 1.3785980306049 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36349.394 -36349.394 -36695.236 -36695.236 334.48502 334.48502 160523.82 160523.82 374.52413 374.52413 47000 -36342.555 -36342.555 -36686.737 -36686.737 332.88032 332.88032 160533.51 160533.51 450.96689 450.96689 Loop time of 35.2308 on 1 procs for 1000 steps with 8000 atoms Performance: 2.452 ns/day, 9.786 hours/ns, 28.384 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.78 | 34.78 | 34.78 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068093 | 0.068093 | 0.068093 | 0.0 | 0.19 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.34986 | 0.34986 | 0.34986 | 0.0 | 0.99 Other | | 0.03325 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351284.0 ave 351284 max 351284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351284 Ave neighs/atom = 43.910500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428806126392, Press = 0.213127033460484 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36342.555 -36342.555 -36686.737 -36686.737 332.88032 332.88032 160533.51 160533.51 450.96689 450.96689 48000 -36341.102 -36341.102 -36687.79 -36687.79 335.30363 335.30363 160739.48 160739.48 -780.25043 -780.25043 Loop time of 37.0631 on 1 procs for 1000 steps with 8000 atoms Performance: 2.331 ns/day, 10.295 hours/ns, 26.981 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.553 | 36.553 | 36.553 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088756 | 0.088756 | 0.088756 | 0.0 | 0.24 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.38831 | 0.38831 | 0.38831 | 0.0 | 1.05 Other | | 0.03318 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351112.0 ave 351112 max 351112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351112 Ave neighs/atom = 43.889000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428917913845, Press = 1.06345665518925 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36341.102 -36341.102 -36687.79 -36687.79 335.30363 335.30363 160739.48 160739.48 -780.25043 -780.25043 49000 -36349.957 -36349.957 -36698.289 -36698.289 336.89406 336.89406 160504.17 160504.17 531.0358 531.0358 Loop time of 34.5391 on 1 procs for 1000 steps with 8000 atoms Performance: 2.502 ns/day, 9.594 hours/ns, 28.953 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.039 | 34.039 | 34.039 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068846 | 0.068846 | 0.068846 | 0.0 | 0.20 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.39756 | 0.39756 | 0.39756 | 0.0 | 1.15 Other | | 0.03333 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350370.0 ave 350370 max 350370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350370 Ave neighs/atom = 43.796250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433091712218, Press = 0.942016983346632 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36349.957 -36349.957 -36698.289 -36698.289 336.89406 336.89406 160504.17 160504.17 531.0358 531.0358 50000 -36346.888 -36346.888 -36690.43 -36690.43 332.26098 332.26098 160611.67 160611.67 -44.22382 -44.22382 Loop time of 35.1143 on 1 procs for 1000 steps with 8000 atoms Performance: 2.461 ns/day, 9.754 hours/ns, 28.478 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.653 | 34.653 | 34.653 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048486 | 0.048486 | 0.048486 | 0.0 | 0.14 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.37948 | 0.37948 | 0.37948 | 0.0 | 1.08 Other | | 0.03341 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351580.0 ave 351580 max 351580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351580 Ave neighs/atom = 43.947500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422543493568, Press = 0.485032345067766 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36346.888 -36346.888 -36690.43 -36690.43 332.26098 332.26098 160611.67 160611.67 -44.22382 -44.22382 51000 -36345.31 -36345.31 -36688.612 -36688.612 332.02889 332.02889 160628.3 160628.3 -133.50762 -133.50762 Loop time of 34.1379 on 1 procs for 1000 steps with 8000 atoms Performance: 2.531 ns/day, 9.483 hours/ns, 29.293 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.713 | 33.713 | 33.713 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068525 | 0.068525 | 0.068525 | 0.0 | 0.20 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.95 Other | | 0.03327 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350828.0 ave 350828 max 350828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350828 Ave neighs/atom = 43.853500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377690098368, Press = 1.00358559370971 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36345.31 -36345.31 -36688.612 -36688.612 332.02889 332.02889 160628.3 160628.3 -133.50762 -133.50762 52000 -36349.311 -36349.311 -36693.578 -36693.578 332.96258 332.96258 160455.7 160455.7 878.69346 878.69346 Loop time of 34.1644 on 1 procs for 1000 steps with 8000 atoms Performance: 2.529 ns/day, 9.490 hours/ns, 29.270 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.746 | 33.746 | 33.746 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048143 | 0.048143 | 0.048143 | 0.0 | 0.14 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 0.99 Other | | 0.03304 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350686.0 ave 350686 max 350686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350686 Ave neighs/atom = 43.835750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35738562288, Press = 0.749042617305349 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36349.311 -36349.311 -36693.578 -36693.578 332.96258 332.96258 160455.7 160455.7 878.69346 878.69346 53000 -36340.72 -36340.72 -36690.187 -36690.187 337.99197 337.99197 160758.22 160758.22 -854.72521 -854.72521 Loop time of 35.6635 on 1 procs for 1000 steps with 8000 atoms Performance: 2.423 ns/day, 9.907 hours/ns, 28.040 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.166 | 35.166 | 35.166 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048985 | 0.048985 | 0.048985 | 0.0 | 0.14 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.41535 | 0.41535 | 0.41535 | 0.0 | 1.16 Other | | 0.03341 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351418.0 ave 351418 max 351418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351418 Ave neighs/atom = 43.927250 Neighbor list builds = 0 Dangerous builds = 0 160597.889435177 LAMMPS calculation completed