LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43614.2089526979 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 = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.209 43614.209 3711.0008 3711.0008 1000 -17486.073 -17486.073 -17645.636 -17645.636 308.6855 308.6855 44104.105 44104.105 471.49983 471.49983 Loop time of 84.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.444 hours/ns, 11.849 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.146 | 84.146 | 84.146 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.1963 | 0.1963 | 0.1963 | 0.0 | 0.23 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17486.073 -17486.073 -17645.636 -17645.636 308.6855 308.6855 44104.105 44104.105 471.49983 471.49983 2000 -17496.381 -17496.381 -17646.455 -17646.455 290.32834 290.32834 44117.695 44117.695 -239.25984 -239.25984 Loop time of 91.8659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.518 hours/ns, 10.885 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.609 | 91.609 | 91.609 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058263 | 0.058263 | 0.058263 | 0.0 | 0.06 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.18041 | 0.18041 | 0.18041 | 0.0 | 0.20 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 315116.0 ave 315116 max 315116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315116 Ave neighs/atom = 78.779000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.853 -17454.853 -17624.94 -17624.94 329.04539 329.04539 44210.82 44210.82 -1159.3965 -1159.3965 3000 -17452.75 -17452.75 -17626.064 -17626.064 335.28795 335.28795 44178.664 44178.664 79.059418 79.059418 Loop time of 88.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.716 hours/ns, 11.239 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.723 | 88.723 | 88.723 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.199 | 0.199 | 0.199 | 0.0 | 0.22 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314838.0 ave 314838 max 314838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314838 Ave neighs/atom = 78.709500 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17452.75 -17452.75 -17626.064 -17626.064 335.28795 335.28795 44178.664 44178.664 79.059418 79.059418 4000 -17450.317 -17450.317 -17625.812 -17625.812 339.5061 339.5061 44165.606 44165.606 680.77012 680.77012 Loop time of 91.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.386 hours/ns, 10.942 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 | 91.117 | 91.117 | 91.117 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057768 | 0.057768 | 0.057768 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.19714 | 0.19714 | 0.19714 | 0.0 | 0.22 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314988.0 ave 314988 max 314988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314988 Ave neighs/atom = 78.747000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.317 -17450.317 -17625.812 -17625.812 339.5061 339.5061 44165.606 44165.606 680.77012 680.77012 5000 -17454.472 -17454.472 -17625.756 -17625.756 331.3591 331.3591 44207.832 44207.832 -1161.9893 -1161.9893 Loop time of 87.3323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.259 hours/ns, 11.451 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.039 | 87.039 | 87.039 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036934 | 0.036934 | 0.036934 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.23659 | 0.23659 | 0.23659 | 0.0 | 0.27 Other | | 0.02012 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314882.0 ave 314882 max 314882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314882 Ave neighs/atom = 78.720500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.274628507794, Press = -464.243043817571 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17454.472 -17454.472 -17625.756 -17625.756 331.3591 331.3591 44207.832 44207.832 -1161.9893 -1161.9893 6000 -17448.875 -17448.875 -17621.029 -17621.029 333.04259 333.04259 44230.04 44230.04 -1611.1631 -1611.1631 Loop time of 87.0871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.191 hours/ns, 11.483 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.87 | 86.87 | 86.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036935 | 0.036935 | 0.036935 | 0.0 | 0.04 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.19 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314992.0 ave 314992 max 314992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314992 Ave neighs/atom = 78.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653857874216, Press = 15.5956684056698 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17448.875 -17448.875 -17621.029 -17621.029 333.04259 333.04259 44230.04 44230.04 -1611.1631 -1611.1631 7000 -17455.4 -17455.4 -17626.908 -17626.908 331.79456 331.79456 44148.233 44148.233 1279.3805 1279.3805 Loop time of 88.7065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.641 hours/ns, 11.273 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.523 | 89.523 | 89.523 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038206 | 0.038206 | 0.038206 | 0.0 | 0.04 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.18098 | 0.18098 | 0.18098 | 0.0 | 0.20 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314446.0 ave 314446 max 314446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314446 Ave neighs/atom = 78.611500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963122060202, Press = 17.6209034172377 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.549 -17538.549 -17668.735 -17668.735 251.85293 251.85293 44074.894 44074.894 -1516.3127 -1516.3127 8000 -17526.811 -17526.811 -17661.816 -17661.816 261.17709 261.17709 44017.711 44017.711 1851.7609 1851.7609 Loop time of 88.2966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.527 hours/ns, 11.325 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 | 88.032 | 88.032 | 88.032 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037219 | 0.037219 | 0.037219 | 0.0 | 0.04 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.20872 | 0.20872 | 0.20872 | 0.0 | 0.24 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314238.0 ave 314238 max 314238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314238 Ave neighs/atom = 78.559500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.251513137845, Press = 0.227232746842865 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17526.811 -17526.811 -17661.816 -17661.816 261.17709 261.17709 44017.711 44017.711 1851.7609 1851.7609 9000 -17539.047 -17539.047 -17669.913 -17669.913 253.1691 253.1691 44090.246 44090.246 -2273.9392 -2273.9392 Loop time of 89.0492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.736 hours/ns, 11.230 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.786 | 88.786 | 88.786 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038407 | 0.038407 | 0.038407 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.20409 | 0.20409 | 0.20409 | 0.0 | 0.23 Other | | 0.02033 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314482.0 ave 314482 max 314482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314482 Ave neighs/atom = 78.620500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407466995552, Press = -4.30079738115213 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17539.047 -17539.047 -17669.913 -17669.913 253.1691 253.1691 44090.246 44090.246 -2273.9392 -2273.9392 10000 -17537.675 -17537.675 -17667.043 -17667.043 250.27109 250.27109 44021.039 44021.039 867.80788 867.80788 Loop time of 86.2258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.952 hours/ns, 11.597 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.975 | 85.975 | 85.975 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050899 | 0.050899 | 0.050899 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.18052 | 0.18052 | 0.18052 | 0.0 | 0.21 Other | | 0.01959 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314226.0 ave 314226 max 314226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314226 Ave neighs/atom = 78.556500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.256160301979, Press = 10.3722394555149 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17537.675 -17537.675 -17667.043 -17667.043 250.27109 250.27109 44021.039 44021.039 867.80788 867.80788 11000 -17534.021 -17534.021 -17667.925 -17667.925 259.04685 259.04685 44035.534 44035.534 336.22309 336.22309 Loop time of 88.1249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.479 hours/ns, 11.348 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.819 | 87.819 | 87.819 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059572 | 0.059572 | 0.059572 | 0.0 | 0.07 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.22736 | 0.22736 | 0.22736 | 0.0 | 0.26 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314420.0 ave 314420 max 314420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314420 Ave neighs/atom = 78.605000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98902450646, Press = -3.94429813902353 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17451.652 -17451.652 -17623.679 -17623.679 332.79628 332.79628 44184.747 44184.747 -16.440117 -16.440117 12000 -17457.988 -17457.988 -17626.398 -17626.398 325.80052 325.80052 44130.548 44130.548 1830.6418 1830.6418 Loop time of 86.7297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.092 hours/ns, 11.530 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.451 | 86.451 | 86.451 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037583 | 0.037583 | 0.037583 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.22281 | 0.22281 | 0.22281 | 0.0 | 0.26 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314942.0 ave 314942 max 314942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314942 Ave neighs/atom = 78.735500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806810847837, Press = 0.821050949016691 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17457.988 -17457.988 -17626.398 -17626.398 325.80052 325.80052 44130.548 44130.548 1830.6418 1830.6418 13000 -17451.178 -17451.178 -17622.959 -17622.959 332.32255 332.32255 44180.052 44180.052 332.47228 332.47228 Loop time of 88.6376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.622 hours/ns, 11.282 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.42 | 88.42 | 88.42 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037184 | 0.037184 | 0.037184 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.18 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 315002.0 ave 315002 max 315002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315002 Ave neighs/atom = 78.750500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.673971570098, Press = -7.87158214422479 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17451.178 -17451.178 -17622.959 -17622.959 332.32255 332.32255 44180.052 44180.052 332.47228 332.47228 14000 -17452.778 -17452.778 -17622.731 -17622.731 328.78634 328.78634 44244.326 44244.326 -2423.4509 -2423.4509 Loop time of 87.1804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.217 hours/ns, 11.470 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.905 | 86.905 | 86.905 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077218 | 0.077218 | 0.077218 | 0.0 | 0.09 Output | 7.84e-05 | 7.84e-05 | 7.84e-05 | 0.0 | 0.00 Modify | 0.15994 | 0.15994 | 0.15994 | 0.0 | 0.18 Other | | 0.03806 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314860.0 ave 314860 max 314860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314860 Ave neighs/atom = 78.715000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616236252129, Press = -2.57578560670114 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17452.778 -17452.778 -17622.731 -17622.731 328.78634 328.78634 44244.326 44244.326 -2423.4509 -2423.4509 15000 -17454.422 -17454.422 -17627.873 -17627.873 335.55306 335.55306 44183.783 44183.783 -295.00287 -295.00287 Loop time of 90.8327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.231 hours/ns, 11.009 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.595 | 90.595 | 90.595 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037396 | 0.037396 | 0.037396 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18191 | 0.18191 | 0.18191 | 0.0 | 0.20 Other | | 0.0182 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314898.0 ave 314898 max 314898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314898 Ave neighs/atom = 78.724500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730609372924, Press = 6.93835237275941 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17454.422 -17454.422 -17627.873 -17627.873 335.55306 335.55306 44183.783 44183.783 -295.00287 -295.00287 16000 -17451.576 -17451.576 -17624.96 -17624.96 335.4236 335.4236 44134.317 44134.317 2077.1481 2077.1481 Loop time of 89.7051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.918 hours/ns, 11.148 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.483 | 89.483 | 89.483 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036921 | 0.036921 | 0.036921 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.19 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314912.0 ave 314912 max 314912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314912 Ave neighs/atom = 78.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761830060999, Press = -0.446093125912401 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17451.576 -17451.576 -17624.96 -17624.96 335.4236 335.4236 44134.317 44134.317 2077.1481 2077.1481 17000 -17455.684 -17455.684 -17626.777 -17626.777 330.99062 330.99062 44175.663 44175.663 43.24232 43.24232 Loop time of 92.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.697 hours/ns, 10.810 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.19 | 92.19 | 92.19 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037268 | 0.037268 | 0.037268 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.22271 | 0.22271 | 0.22271 | 0.0 | 0.24 Other | | 0.05851 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 315056.0 ave 315056 max 315056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315056 Ave neighs/atom = 78.764000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783590394527, Press = -4.18899443081518 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17455.684 -17455.684 -17626.777 -17626.777 330.99062 330.99062 44175.663 44175.663 43.24232 43.24232 18000 -17451.146 -17451.146 -17625.037 -17625.037 336.40443 336.40443 44216.213 44216.213 -1459.8665 -1459.8665 Loop time of 87.5654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.324 hours/ns, 11.420 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 | 87.287 | 87.287 | 87.287 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038291 | 0.038291 | 0.038291 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22149 | 0.22149 | 0.22149 | 0.0 | 0.25 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314914.0 ave 314914 max 314914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314914 Ave neighs/atom = 78.728500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762929707251, Press = -1.10660493171695 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17451.146 -17451.146 -17625.037 -17625.037 336.40443 336.40443 44216.213 44216.213 -1459.8665 -1459.8665 19000 -17451.807 -17451.807 -17625.906 -17625.906 336.80699 336.80699 44180.637 44180.637 3.3531891 3.3531891 Loop time of 87.7829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.384 hours/ns, 11.392 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.565 | 87.565 | 87.565 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16245 | 0.16245 | 0.16245 | 0.0 | 0.19 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314992.0 ave 314992 max 314992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314992 Ave neighs/atom = 78.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953052455215, Press = 2.31760090381484 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17451.807 -17451.807 -17625.906 -17625.906 336.80699 336.80699 44180.637 44180.637 3.3531891 3.3531891 20000 -17448.566 -17448.566 -17623.966 -17623.966 339.32301 339.32301 44101.078 44101.078 3529.472 3529.472 Loop time of 90.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 25.002 hours/ns, 11.110 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.755 | 89.755 | 89.755 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17643 | 0.17643 | 0.17643 | 0.0 | 0.20 Other | | 0.03823 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314864.0 ave 314864 max 314864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314864 Ave neighs/atom = 78.716000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978658737667, Press = -0.30921000240007 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17448.566 -17448.566 -17623.966 -17623.966 339.32301 339.32301 44101.078 44101.078 3529.472 3529.472 21000 -17453.825 -17453.825 -17625.836 -17625.836 332.76654 332.76654 44186.293 44186.293 -200.15697 -200.15697 Loop time of 87.1735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.215 hours/ns, 11.471 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.901 | 86.901 | 86.901 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037148 | 0.037148 | 0.037148 | 0.0 | 0.04 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.21712 | 0.21712 | 0.21712 | 0.0 | 0.25 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 315150.0 ave 315150 max 315150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315150 Ave neighs/atom = 78.787500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154489896644, Press = -6.74644766412377 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.825 -17453.825 -17625.836 -17625.836 332.76654 332.76654 44186.293 44186.293 -200.15697 -200.15697 22000 -17450.347 -17450.347 -17621.567 -17621.567 331.23759 331.23759 44242.677 44242.677 -2111.8196 -2111.8196 Loop time of 87.1144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.198 hours/ns, 11.479 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.85 | 86.85 | 86.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063112 | 0.063112 | 0.063112 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.18282 | 0.18282 | 0.18282 | 0.0 | 0.21 Other | | 0.01829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 315032.0 ave 315032 max 315032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315032 Ave neighs/atom = 78.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.188394930903, Press = -0.446821435920762 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17450.347 -17450.347 -17621.567 -17621.567 331.23759 331.23759 44242.677 44242.677 -2111.8196 -2111.8196 23000 -17453.539 -17453.539 -17624.606 -17624.606 330.94185 330.94185 44179.821 44179.821 34.762901 34.762901 Loop time of 89.5245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.868 hours/ns, 11.170 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.266 | 89.266 | 89.266 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Co | 0.078929 | 0.078929 | 0.078929 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24163 | 0.24163 | 0.24163 | 0.0 | 0.27 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314656.0 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.4562672654, Press = 0.692288028068246 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17517.26 -17517.26 -17656.476 -17656.476 269.32206 269.32206 44098.238 44098.238 -749.02249 -749.02249 24000 -17510.679 -17510.679 -17654.023 -17654.023 277.30892 277.30892 44097.183 44097.183 -517.39382 -517.39382 Loop time of 87.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.438 hours/ns, 11.367 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.691 | 87.691 | 87.691 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048433 | 0.048433 | 0.048433 | 0.0 | 0.06 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.22007 | 0.22007 | 0.22007 | 0.0 | 0.25 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314362.0 ave 314362 max 314362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314362 Ave neighs/atom = 78.590500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450870523429, Press = -3.76315244481322 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17510.679 -17510.679 -17654.023 -17654.023 277.30892 277.30892 44097.183 44097.183 -517.39382 -517.39382 25000 -17515.779 -17515.779 -17658.248 -17658.248 275.61658 275.61658 44037.953 44037.953 1402.6088 1402.6088 Loop time of 74.8292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.786 hours/ns, 13.364 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.594 | 74.594 | 74.594 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037161 | 0.037161 | 0.037161 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.21 Other | | 0.03816 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314618.0 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.654500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.516067619262, Press = -0.126398908154228 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17515.779 -17515.779 -17658.248 -17658.248 275.61658 275.61658 44037.953 44037.953 1402.6088 1402.6088 26000 -17509.12 -17509.12 -17654.286 -17654.286 280.83314 280.83314 44100.89 44100.89 -638.24547 -638.24547 Loop time of 73.9704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.547 hours/ns, 13.519 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.753 | 73.753 | 73.753 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039077 | 0.039077 | 0.039077 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.22 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314670.0 ave 314670 max 314670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314670 Ave neighs/atom = 78.667500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.543779653322, Press = -1.33395252506892 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17509.12 -17509.12 -17654.286 -17654.286 280.83314 280.83314 44100.89 44100.89 -638.24547 -638.24547 27000 -17515.168 -17515.168 -17656.259 -17656.259 272.95045 272.95045 44065.663 44065.663 552.64751 552.64751 Loop time of 74.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.700 hours/ns, 13.419 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.304 | 74.304 | 74.304 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037047 | 0.037047 | 0.037047 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.22 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314608.0 ave 314608 max 314608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314608 Ave neighs/atom = 78.652000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521607214791, Press = -1.80351773380414 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17515.168 -17515.168 -17656.259 -17656.259 272.95045 272.95045 44065.663 44065.663 552.64751 552.64751 28000 -17514.657 -17514.657 -17656.006 -17656.006 273.45096 273.45096 44085.911 44085.911 -208.60158 -208.60158 Loop time of 74.5432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.706 hours/ns, 13.415 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.311 | 74.311 | 74.311 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.22 Other | | 0.03453 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314538.0 ave 314538 max 314538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314538 Ave neighs/atom = 78.634500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.510364533363, Press = -0.352597932323233 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17514.657 -17514.657 -17656.006 -17656.006 273.45096 273.45096 44085.911 44085.911 -208.60158 -208.60158 29000 -17518.217 -17518.217 -17656.045 -17656.045 266.63783 266.63783 44096.09 44096.09 -787.75945 -787.75945 Loop time of 73.8249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.507 hours/ns, 13.546 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.585 | 73.585 | 73.585 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061469 | 0.061469 | 0.061469 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.22 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314472.0 ave 314472 max 314472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314472 Ave neighs/atom = 78.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46840935255, Press = -3.57508543100914 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17518.217 -17518.217 -17656.045 -17656.045 266.63783 266.63783 44096.09 44096.09 -787.75945 -787.75945 30000 -17515.446 -17515.446 -17655.402 -17655.402 270.75419 270.75419 44009.641 44009.641 2962.0118 2962.0118 Loop time of 73.7035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.473 hours/ns, 13.568 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.488 | 73.488 | 73.488 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037109 | 0.037109 | 0.037109 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15967 | 0.15967 | 0.15967 | 0.0 | 0.22 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314530.0 ave 314530 max 314530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314530 Ave neighs/atom = 78.632500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461433146786, Press = 0.148521753726746 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17515.446 -17515.446 -17655.402 -17655.402 270.75419 270.75419 44009.641 44009.641 2962.0118 2962.0118 31000 -17513.85 -17513.85 -17655.687 -17655.687 274.39397 274.39397 44100.59 44100.59 -913.57793 -913.57793 Loop time of 73.3543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.376 hours/ns, 13.632 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.138 | 73.138 | 73.138 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.22 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314690.0 ave 314690 max 314690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314690 Ave neighs/atom = 78.672500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44781755512, Press = -0.64458388272817 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17513.85 -17513.85 -17655.687 -17655.687 274.39397 274.39397 44100.59 44100.59 -913.57793 -913.57793 32000 -17511.215 -17511.215 -17653.679 -17653.679 275.60617 275.60617 44084.315 44084.315 74.735958 74.735958 Loop time of 69.3117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.253 hours/ns, 14.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.097 | 69.097 | 69.097 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037001 | 0.037001 | 0.037001 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15883 | 0.15883 | 0.15883 | 0.0 | 0.23 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314534.0 ave 314534 max 314534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314534 Ave neighs/atom = 78.633500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424516779765, Press = -1.77566486761396 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17511.215 -17511.215 -17653.679 -17653.679 275.60617 275.60617 44084.315 44084.315 74.735958 74.735958 33000 -17516.434 -17516.434 -17655.025 -17655.025 268.11395 268.11395 44052.568 44052.568 1166.2634 1166.2634 Loop time of 69.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.178 hours/ns, 14.484 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.828 | 68.828 | 68.828 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036784 | 0.036784 | 0.036784 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.23 Other | | 0.01803 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314578.0 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.644500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471250813302, Press = -0.157583178409543 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17516.434 -17516.434 -17655.025 -17655.025 268.11395 268.11395 44052.568 44052.568 1166.2634 1166.2634 34000 -17516.094 -17516.094 -17655.738 -17655.738 270.15052 270.15052 44122.26 44122.26 -1796.3527 -1796.3527 Loop time of 68.7003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.083 hours/ns, 14.556 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.487 | 68.487 | 68.487 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03688 | 0.03688 | 0.03688 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.15811 | 0.15811 | 0.15811 | 0.0 | 0.23 Other | | 0.01839 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314610.0 ave 314610 max 314610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314610 Ave neighs/atom = 78.652500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480861716672, Press = -1.0763659458779 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17516.094 -17516.094 -17655.738 -17655.738 270.15052 270.15052 44122.26 44122.26 -1796.3527 -1796.3527 35000 -17509.407 -17509.407 -17653.215 -17653.215 278.20548 278.20548 44050.803 44050.803 1616.9637 1616.9637 Loop time of 69.3412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.261 hours/ns, 14.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.126 | 69.126 | 69.126 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.23 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314472.0 ave 314472 max 314472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314472 Ave neighs/atom = 78.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.522254413532, Press = -3.29783226294376 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17509.407 -17509.407 -17653.215 -17653.215 278.20548 278.20548 44050.803 44050.803 1616.9637 1616.9637 36000 -17515.283 -17515.283 -17656.039 -17656.039 272.30133 272.30133 44064.184 44064.184 656.88802 656.88802 Loop time of 69.4861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.302 hours/ns, 14.391 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.274 | 69.274 | 69.274 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036508 | 0.036508 | 0.036508 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.23 Other | | 0.018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314770.0 ave 314770 max 314770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314770 Ave neighs/atom = 78.692500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.51983473158, Press = 0.355149975912756 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17515.283 -17515.283 -17656.039 -17656.039 272.30133 272.30133 44064.184 44064.184 656.88802 656.88802 37000 -17521.407 -17521.407 -17658.63 -17658.63 265.46693 265.46693 44083.105 44083.105 -543.02564 -543.02564 Loop time of 65.3695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.158 hours/ns, 15.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.164 | 65.164 | 65.164 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.23 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314644.0 ave 314644 max 314644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314644 Ave neighs/atom = 78.661000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500243150123, Press = -1.31107512741879 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17521.407 -17521.407 -17658.63 -17658.63 265.46693 265.46693 44083.105 44083.105 -543.02564 -543.02564 38000 -17514.272 -17514.272 -17653.782 -17653.782 269.89147 269.89147 44045.624 44045.624 1649.5731 1649.5731 Loop time of 66.1976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.388 hours/ns, 15.106 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.99 | 65.99 | 65.99 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.23 Other | | 0.01752 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314514.0 ave 314514 max 314514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314514 Ave neighs/atom = 78.628500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.4338251054, Press = -0.682238497031851 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17514.272 -17514.272 -17653.782 -17653.782 269.89147 269.89147 44045.624 44045.624 1649.5731 1649.5731 39000 -17520.075 -17520.075 -17658.759 -17658.759 268.29429 268.29429 44088.587 44088.587 -770.9171 -770.9171 Loop time of 66.2191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.394 hours/ns, 15.101 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.011 | 66.011 | 66.011 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 0.05 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.23 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314732.0 ave 314732 max 314732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314732 Ave neighs/atom = 78.683000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392689617627, Press = -0.114176013706916 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17520.075 -17520.075 -17658.759 -17658.759 268.29429 268.29429 44088.587 44088.587 -770.9171 -770.9171 40000 -17516.647 -17516.647 -17655.61 -17655.61 268.8347 268.8347 44085.35 44085.35 -273.65349 -273.65349 Loop time of 66.2869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.413 hours/ns, 15.086 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.078 | 66.078 | 66.078 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035835 | 0.035835 | 0.035835 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.155 | 0.155 | 0.155 | 0.0 | 0.23 Other | | 0.01767 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314460.0 ave 314460 max 314460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314460 Ave neighs/atom = 78.615000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388756414134, Press = -2.67007226610645 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17516.647 -17516.647 -17655.61 -17655.61 268.8347 268.8347 44085.35 44085.35 -273.65349 -273.65349 41000 -17516.577 -17516.577 -17660.022 -17660.022 277.50413 277.50413 44012.149 44012.149 2445.9532 2445.9532 Loop time of 66.345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.429 hours/ns, 15.073 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.137 | 66.137 | 66.137 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035647 | 0.035647 | 0.035647 | 0.0 | 0.05 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.23 Other | | 0.01768 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314568.0 ave 314568 max 314568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314568 Ave neighs/atom = 78.642000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414453214727, Press = 0.381217938429213 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17516.577 -17516.577 -17660.022 -17660.022 277.50413 277.50413 44012.149 44012.149 2445.9532 2445.9532 42000 -17517.455 -17517.455 -17657.157 -17657.157 270.26231 270.26231 44088.961 44088.961 -536.34326 -536.34326 Loop time of 67.036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.621 hours/ns, 14.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.827 | 66.827 | 66.827 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035683 | 0.035683 | 0.035683 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15577 | 0.15577 | 0.15577 | 0.0 | 0.23 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314668.0 ave 314668 max 314668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314668 Ave neighs/atom = 78.667000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434507710749, Press = -0.600919171745149 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17517.455 -17517.455 -17657.157 -17657.157 270.26231 270.26231 44088.961 44088.961 -536.34326 -536.34326 43000 -17513.218 -17513.218 -17656.762 -17656.762 277.69552 277.69552 44077.418 44077.418 53.546438 53.546438 Loop time of 66.9781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.605 hours/ns, 14.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.77 | 66.77 | 66.77 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035487 | 0.035487 | 0.035487 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.23 Other | | 0.01783 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314562.0 ave 314562 max 314562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314562 Ave neighs/atom = 78.640500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434327040101, Press = -1.09218243680787 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17513.218 -17513.218 -17656.762 -17656.762 277.69552 277.69552 44077.418 44077.418 53.546438 53.546438 44000 -17515.311 -17515.311 -17655.785 -17655.785 271.75636 271.75636 44073.43 44073.43 281.97911 281.97911 Loop time of 66.048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.347 hours/ns, 15.140 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.84 | 65.84 | 65.84 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.05 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.24 Other | | 0.01766 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314574.0 ave 314574 max 314574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314574 Ave neighs/atom = 78.643500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432381120162, Press = 0.00444530323316501 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17515.311 -17515.311 -17655.785 -17655.785 271.75636 271.75636 44073.43 44073.43 281.97911 281.97911 45000 -17518.785 -17518.785 -17656.539 -17656.539 266.49427 266.49427 44099.604 44099.604 -1006.6234 -1006.6234 Loop time of 66.3746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.437 hours/ns, 15.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.167 | 66.167 | 66.167 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.23 Other | | 0.01758 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314804.0 ave 314804 max 314804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314804 Ave neighs/atom = 78.701000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386163896693, Press = -1.65989488012253 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17518.785 -17518.785 -17656.539 -17656.539 266.49427 266.49427 44099.604 44099.604 -1006.6234 -1006.6234 46000 -17513.576 -17513.576 -17657.139 -17657.139 277.7317 277.7317 44023.162 44023.162 2265.9065 2265.9065 Loop time of 66.5004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.472 hours/ns, 15.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.292 | 66.292 | 66.292 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.23 Other | | 0.01775 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314630.0 ave 314630 max 314630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314630 Ave neighs/atom = 78.657500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384378914923, Press = -0.426793955137007 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17513.576 -17513.576 -17657.139 -17657.139 277.7317 277.7317 44023.162 44023.162 2265.9065 2265.9065 47000 -17520.406 -17520.406 -17657.741 -17657.741 265.68472 265.68472 44097.889 44097.889 -1110.7423 -1110.7423 Loop time of 66.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.460 hours/ns, 15.048 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.247 | 66.247 | 66.247 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035695 | 0.035695 | 0.035695 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.23 Other | | 0.01782 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314716.0 ave 314716 max 314716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314716 Ave neighs/atom = 78.679000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.352211671851, Press = 0.279266905232146 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17520.406 -17520.406 -17657.741 -17657.741 265.68472 265.68472 44097.889 44097.889 -1110.7423 -1110.7423 48000 -17515.084 -17515.084 -17655.376 -17655.376 271.40525 271.40525 44073.386 44073.386 241.94616 241.94616 Loop time of 66.4411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.456 hours/ns, 15.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.234 | 66.234 | 66.234 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035284 | 0.035284 | 0.035284 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.23 Other | | 0.01778 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314548.0 ave 314548 max 314548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314548 Ave neighs/atom = 78.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.301605709256, Press = -1.50887037165182 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17515.084 -17515.084 -17655.376 -17655.376 271.40525 271.40525 44073.386 44073.386 241.94616 241.94616 49000 -17517.134 -17517.134 -17656.911 -17656.911 270.40829 270.40829 44050.923 44050.923 1067.1683 1067.1683 Loop time of 67.0927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.637 hours/ns, 14.905 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.882 | 66.882 | 66.882 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.23 Other | | 0.01793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314532.0 ave 314532 max 314532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314532 Ave neighs/atom = 78.633000 Neighbor list builds = 0 Dangerous builds = 0 44078.5616971155 LAMMPS calculation completed