LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000484943 secs Initial system volume: 43614.2075679625 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 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.208 43614.208 4217.43 4217.43 1000 -17442.497 -17442.497 -17623.355 -17623.355 349.88251 349.88251 44211.9 44211.9 -983.54528 -983.54528 Loop time of 170.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.508 ns/day, 47.255 hours/ns, 5.878 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.56 | 169.56 | 169.56 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099164 | 0.099164 | 0.099164 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.41433 | 0.41433 | 0.41433 | 0.0 | 0.24 Other | | 0.03979 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17442.497 -17442.497 -17623.355 -17623.355 349.88251 349.88251 44211.9 44211.9 -983.54528 -983.54528 2000 -17454.853 -17454.853 -17624.94 -17624.94 329.04539 329.04539 44210.82 44210.82 -1159.3929 -1159.3929 Loop time of 169.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.509 ns/day, 47.135 hours/ns, 5.893 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.23 | 169.23 | 169.23 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059382 | 0.059382 | 0.059382 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37819 | 0.37819 | 0.37819 | 0.0 | 0.22 Other | | 0.02011 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157558 ave 157558 max 157558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315116 ave 315116 max 315116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315116 Ave neighs/atom = 78.779 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) = 15.05 | 15.05 | 15.05 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 -1159.3929 -1159.3929 3000 -17452.75 -17452.75 -17626.064 -17626.064 335.28795 335.28795 44178.664 44178.664 79.059308 79.059308 Loop time of 170.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.505 ns/day, 47.479 hours/ns, 5.851 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.43 | 170.43 | 170.43 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079893 | 0.079893 | 0.079893 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37937 | 0.37937 | 0.37937 | 0.0 | 0.22 Other | | 0.04015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157419 ave 157419 max 157419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314838 ave 314838 max 314838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314838 Ave neighs/atom = 78.7095 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) = 15.05 | 15.05 | 15.05 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 79.059308 79.059308 4000 -17450.317 -17450.317 -17625.812 -17625.812 339.5061 339.5061 44165.606 44165.606 680.76801 680.76801 Loop time of 168.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.707 hours/ns, 5.947 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.54 | 167.54 | 167.54 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079747 | 0.079747 | 0.079747 | 0.0 | 0.05 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.40383 | 0.40383 | 0.40383 | 0.0 | 0.24 Other | | 0.1201 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157494 ave 157494 max 157494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314988 ave 314988 max 314988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314988 Ave neighs/atom = 78.747 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) = 15.05 | 15.05 | 15.05 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 44165.606 680.76801 680.76801 5000 -17454.472 -17454.472 -17625.756 -17625.756 331.3591 331.3591 44207.832 44207.832 -1161.9899 -1161.9899 Loop time of 170.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.507 ns/day, 47.308 hours/ns, 5.872 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.75 | 169.75 | 169.75 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40752 | 0.40752 | 0.40752 | 0.0 | 0.24 Other | | 0.04025 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157441 ave 157441 max 157441 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314882 ave 314882 max 314882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314882 Ave neighs/atom = 78.7205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.274630176355, Press = -464.24192813354 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 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 -1161.9899 -1161.9899 6000 -17448.875 -17448.875 -17621.029 -17621.029 333.04259 333.04259 44230.04 44230.04 -1611.1608 -1611.1608 Loop time of 162.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.531 ns/day, 45.236 hours/ns, 6.141 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.2 | 162.2 | 162.2 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13988 | 0.13988 | 0.13988 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43344 | 0.43344 | 0.43344 | 0.0 | 0.27 Other | | 0.0801 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157496 ave 157496 max 157496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314992 ave 314992 max 314992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314992 Ave neighs/atom = 78.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653857857481, Press = 15.5957686867272 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 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 -1611.1608 -1611.1608 7000 -17455.4 -17455.4 -17626.908 -17626.908 331.79456 331.79456 44148.233 44148.233 1279.3839 1279.3839 Loop time of 160.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.539 ns/day, 44.544 hours/ns, 6.236 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.93 | 159.93 | 159.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13988 | 0.13988 | 0.13988 | 0.0 | 0.09 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24541 | 0.24541 | 0.24541 | 0.0 | 0.15 Other | | 0.04015 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157443 ave 157443 max 157443 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314886 ave 314886 max 314886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314886 Ave neighs/atom = 78.7215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994112288217, Press = 26.7053887987903 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.4 -17455.4 -17626.908 -17626.908 331.79456 331.79456 44148.233 44148.233 1279.3839 1279.3839 8000 -17451.131 -17451.131 -17622.705 -17622.705 331.92122 331.92122 44136.743 44136.743 2182.5368 2182.5368 Loop time of 153.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.722 hours/ns, 6.502 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.37 | 153.37 | 153.37 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099381 | 0.099381 | 0.099381 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31288 | 0.31288 | 0.31288 | 0.0 | 0.20 Other | | 0.01982 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157492 ave 157492 max 157492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314984 ave 314984 max 314984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314984 Ave neighs/atom = 78.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954615655037, Press = -9.09519045720384 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.131 -17451.131 -17622.705 -17622.705 331.92122 331.92122 44136.743 44136.743 2182.5368 2182.5368 9000 -17452.176 -17452.176 -17624.723 -17624.723 333.80415 333.80415 44202.57 44202.57 -802.6118 -802.6118 Loop time of 155.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.556 ns/day, 43.152 hours/ns, 6.437 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.77 | 154.77 | 154.77 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13993 | 0.13993 | 0.13993 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40219 | 0.40219 | 0.40219 | 0.0 | 0.26 Other | | 0.03989 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157622 ave 157622 max 157622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315244 ave 315244 max 315244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315244 Ave neighs/atom = 78.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782204061711, Press = -12.281209299917 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17452.176 -17452.176 -17624.723 -17624.723 333.80415 333.80415 44202.57 44202.57 -802.6118 -802.6118 10000 -17454.958 -17454.958 -17624.035 -17624.035 327.09019 327.09019 44209.855 44209.855 -1103.0945 -1103.0945 Loop time of 155.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.556 ns/day, 43.164 hours/ns, 6.435 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.87 | 154.87 | 154.87 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059467 | 0.059467 | 0.059467 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39964 | 0.39964 | 0.39964 | 0.0 | 0.26 Other | | 0.05991 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157497 ave 157497 max 157497 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314994 ave 314994 max 314994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314994 Ave neighs/atom = 78.7485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.163198645239, Press = -0.762094488051797 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17454.958 -17454.958 -17624.035 -17624.035 327.09019 327.09019 44209.855 44209.855 -1103.0945 -1103.0945 11000 -17451.653 -17451.653 -17623.679 -17623.679 332.79622 332.79622 44184.746 44184.746 -16.42215 -16.42215 Loop time of 152.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.258 hours/ns, 6.573 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.7 | 151.7 | 151.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059586 | 0.059586 | 0.059586 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34955 | 0.34955 | 0.34955 | 0.0 | 0.23 Other | | 0.01986 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157462 ave 157462 max 157462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314924 ave 314924 max 314924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314924 Ave neighs/atom = 78.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166020604074, Press = 5.3254566002967 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17451.653 -17451.653 -17623.679 -17623.679 332.79622 332.79622 44184.746 44184.746 -16.42215 -16.42215 12000 -17457.988 -17457.988 -17626.398 -17626.398 325.80103 325.80103 44130.55 44130.55 1830.643 1830.643 Loop time of 156.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.553 ns/day, 43.393 hours/ns, 6.401 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.77 | 155.77 | 155.77 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060019 | 0.060019 | 0.060019 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3272 | 0.3272 | 0.3272 | 0.0 | 0.21 Other | | 0.06026 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157471 ave 157471 max 157471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314942 ave 314942 max 314942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314942 Ave neighs/atom = 78.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806830451175, Press = 0.821400012531575 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 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 -17626.398 325.80103 325.80103 44130.55 44130.55 1830.643 1830.643 13000 -17451.178 -17451.178 -17622.959 -17622.959 332.32238 332.32238 44180.046 44180.046 332.70154 332.70154 Loop time of 154.463 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.906 hours/ns, 6.474 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.06 | 154.06 | 154.06 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039247 | 0.039247 | 0.039247 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34393 | 0.34393 | 0.34393 | 0.0 | 0.22 Other | | 0.01992 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157501 ave 157501 max 157501 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315002 ave 315002 max 315002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315002 Ave neighs/atom = 78.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.673973320171, Press = -7.87137582043497 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 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 -17622.959 332.32238 332.32238 44180.046 44180.046 332.70154 332.70154 14000 -17452.779 -17452.779 -17622.732 -17622.732 328.78588 328.78588 44244.326 44244.326 -2423.4793 -2423.4793 Loop time of 153.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.564 ns/day, 42.578 hours/ns, 6.524 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.72 | 152.72 | 152.72 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3833 | 0.3833 | 0.3833 | 0.0 | 0.25 Other | | 0.01998 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157430 ave 157430 max 157430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314860 ave 314860 max 314860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314860 Ave neighs/atom = 78.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616247996903, Press = -2.57599132911349 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17452.779 -17452.779 -17622.732 -17622.732 328.78588 328.78588 44244.326 44244.326 -2423.4793 -2423.4793 15000 -17454.441 -17454.441 -17627.885 -17627.885 335.53856 335.53856 44183.729 44183.729 -294.20766 -294.20766 Loop time of 152.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.230 hours/ns, 6.578 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.46 | 151.46 | 151.46 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42575 | 0.42575 | 0.42575 | 0.0 | 0.28 Other | | 0.02042 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157449 ave 157449 max 157449 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314898 ave 314898 max 314898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314898 Ave neighs/atom = 78.7245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730505975911, Press = 6.9358420874234 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17454.441 -17454.441 -17627.885 -17627.885 335.53856 335.53856 44183.729 44183.729 -294.20766 -294.20766 16000 -17451.526 -17451.526 -17624.934 -17624.934 335.46932 335.46932 44134.404 44134.404 2077.0029 2077.0029 Loop time of 154.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.558 ns/day, 43.017 hours/ns, 6.457 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.44 | 154.44 | 154.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039551 | 0.039551 | 0.039551 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34345 | 0.34345 | 0.34345 | 0.0 | 0.22 Other | | 0.03977 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157456 ave 157456 max 157456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314912 ave 314912 max 314912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314912 Ave neighs/atom = 78.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762132954379, Press = -0.446263409358569 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17451.526 -17451.526 -17624.934 -17624.934 335.46932 335.46932 44134.404 44134.404 2077.0029 2077.0029 17000 -17455.78 -17455.78 -17626.819 -17626.819 330.88651 330.88651 44176.065 44176.065 20.332456 20.332456 Loop time of 155.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.554 ns/day, 43.328 hours/ns, 6.411 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.33 | 155.33 | 155.33 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.49367 | 0.49367 | 0.49367 | 0.0 | 0.32 Other | | 0.05641 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157528 ave 157528 max 157528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315056 ave 315056 max 315056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315056 Ave neighs/atom = 78.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782554831253, Press = -4.15288685397114 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17455.78 -17455.78 -17626.819 -17626.819 330.88651 330.88651 44176.065 44176.065 20.332456 20.332456 18000 -17449.888 -17449.888 -17624.27 -17624.27 337.3542 337.3542 44218.897 44218.897 -1473.447 -1473.447 Loop time of 158.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.969 hours/ns, 6.318 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.75 | 157.75 | 157.75 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 0.08 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.39738 | 0.39738 | 0.39738 | 0.0 | 0.25 Other | | 0.01988 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157458 ave 157458 max 157458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314916 ave 314916 max 314916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314916 Ave neighs/atom = 78.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75483742416, Press = -0.986546502205591 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17449.888 -17449.888 -17624.27 -17624.27 337.3542 337.3542 44218.897 44218.897 -1473.447 -1473.447 19000 -17453.19 -17453.19 -17626.567 -17626.567 335.40954 335.40954 44180.085 44180.085 -66.925933 -66.925933 Loop time of 156.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.553 ns/day, 43.371 hours/ns, 6.405 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.61 | 155.61 | 155.61 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17987 | 0.17987 | 0.17987 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30605 | 0.30605 | 0.30605 | 0.0 | 0.20 Other | | 0.03988 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157498 ave 157498 max 157498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314996 ave 314996 max 314996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314996 Ave neighs/atom = 78.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800306890875, Press = 2.29260620035766 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.19 -17453.19 -17626.567 -17626.567 335.40954 335.40954 44180.085 44180.085 -66.925933 -66.925933 20000 -17449.623 -17449.623 -17624.434 -17624.434 338.18381 338.18381 44098.579 44098.579 3566.0483 3566.0483 Loop time of 143.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.881 hours/ns, 6.965 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.02 | 143.02 | 143.02 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37478 | 0.37478 | 0.37478 | 0.0 | 0.26 Other | | 0.05978 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157432 ave 157432 max 157432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314864 ave 314864 max 314864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314864 Ave neighs/atom = 78.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782403716848, Press = -0.347485257379457 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17449.623 -17449.623 -17624.434 -17624.434 338.18381 338.18381 44098.579 44098.579 3566.0483 3566.0483 21000 -17456.162 -17456.162 -17626.916 -17626.916 330.33562 330.33562 44183.393 44183.393 -234.38825 -234.38825 Loop time of 143.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.882 hours/ns, 6.965 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.1 | 143.1 | 143.1 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078065 | 0.078065 | 0.078065 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37323 | 0.37323 | 0.37323 | 0.0 | 0.26 Other | | 0.02 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157571 ave 157571 max 157571 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315142 ave 315142 max 315142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315142 Ave neighs/atom = 78.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810442882153, Press = -6.43231682762305 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17456.162 -17456.162 -17626.916 -17626.916 330.33562 330.33562 44183.393 44183.393 -234.38825 -234.38825 22000 -17451.306 -17451.306 -17622.115 -17622.115 330.44221 330.44221 44239.803 44239.803 -2061.4457 -2061.4457 Loop time of 140.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.932 hours/ns, 7.135 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.68 | 139.68 | 139.68 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35435 | 0.35435 | 0.35435 | 0.0 | 0.25 Other | | 0.02005 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157510 ave 157510 max 157510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315020 ave 315020 max 315020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315020 Ave neighs/atom = 78.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834071618635, Press = -0.581533948476721 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17451.306 -17451.306 -17622.115 -17622.115 330.44221 330.44221 44239.803 44239.803 -2061.4457 -2061.4457 23000 -17454.052 -17454.052 -17624.88 -17624.88 330.47974 330.47974 44182.201 44182.201 -108.09852 -108.09852 Loop time of 137.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.094 hours/ns, 7.292 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.58 | 136.58 | 136.58 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38638 | 0.38638 | 0.38638 | 0.0 | 0.28 Other | | 0.01981 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157419 ave 157419 max 157419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314838 ave 314838 max 314838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314838 Ave neighs/atom = 78.7095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862194944593, Press = 3.25269336310909 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17454.052 -17454.052 -17624.88 -17624.88 330.47974 330.47974 44182.201 44182.201 -108.09852 -108.09852 24000 -17447.819 -17447.819 -17621.376 -17621.376 335.75687 335.75687 44155.224 44155.224 1562.8259 1562.8259 Loop time of 132.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.762 hours/ns, 7.556 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.02 | 132.02 | 132.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060261 | 0.060261 | 0.060261 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22195 | 0.22195 | 0.22195 | 0.0 | 0.17 Other | | 0.03986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157481 ave 157481 max 157481 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314962 ave 314962 max 314962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314962 Ave neighs/atom = 78.7405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896892172181, Press = 0.466231784494271 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17447.819 -17447.819 -17621.376 -17621.376 335.75687 335.75687 44155.224 44155.224 1562.8259 1562.8259 25000 -17453.403 -17453.403 -17624.589 -17624.589 331.172 331.172 44175.497 44175.497 233.19 233.19 Loop time of 122.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.155 hours/ns, 8.133 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.47 | 122.47 | 122.47 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34538 | 0.34538 | 0.34538 | 0.0 | 0.28 Other | | 0.01987 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157556 ave 157556 max 157556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315112 ave 315112 max 315112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315112 Ave neighs/atom = 78.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.996265446955, Press = -1.64865578319727 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17453.403 -17453.403 -17624.589 -17624.589 331.172 331.172 44175.497 44175.497 233.19 233.19 26000 -17448.49 -17448.49 -17623.716 -17623.716 338.98625 338.98625 44207.233 44207.233 -806.03124 -806.03124 Loop time of 119.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.134 hours/ns, 8.384 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.9 | 118.9 | 118.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080098 | 0.080098 | 0.080098 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2589 | 0.2589 | 0.2589 | 0.0 | 0.22 Other | | 0.04073 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157480 ave 157480 max 157480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314960 ave 314960 max 314960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314960 Ave neighs/atom = 78.74 Ne Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.148484113871, Press = -1.91310120278849 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17477.642 -17477.642 -17635.999 -17635.999 306.35282 306.35282 44166.817 44166.817 -875.94409 -875.94409 27000 -17471.032 -17471.032 -17635.627 -17635.627 318.41961 318.41961 44183.914 44183.914 -1479.8213 -1479.8213 Loop time of 118.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.037 hours/ns, 8.408 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.57 | 118.57 | 118.57 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074027 | 0.074027 | 0.074027 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25664 | 0.25664 | 0.25664 | 0.0 | 0.22 Other | | 0.03444 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157339 ave 157339 max 157339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314678 ave 314678 max 314678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314678 Ave neighs/atom = 78.6695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111774169778, Press = -1.49736668777798 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17471.032 -17471.032 -17635.627 -17635.627 318.41961 318.41961 44183.914 44183.914 -1479.8213 -1479.8213 28000 -17473.556 -17473.556 -17632.825 -17632.825 308.11781 308.11781 44184.075 44184.075 -1268.2827 -1268.2827 Loop time of 105.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.372 hours/ns, 9.457 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.35 | 105.35 | 105.35 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040299 | 0.040299 | 0.040299 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25268 | 0.25268 | 0.25268 | 0.0 | 0.24 Other | | 0.09952 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157389 ave 157389 max 157389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314778 ave 314778 max 314778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314778 Ave neighs/atom = 78.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.108693000391, Press = -1.36849784311374 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17473.556 -17473.556 -17632.825 -17632.825 308.11781 308.11781 44184.075 44184.075 -1268.2827 -1268.2827 29000 -17465.563 -17465.563 -17630.596 -17630.596 319.26715 319.26715 44228.766 44228.766 -2737.879 -2737.879 Loop time of 98.2424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.290 hours/ns, 10.179 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 | 97.979 | 97.979 | 97.979 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060722 | 0.060722 | 0.060722 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18217 | 0.18217 | 0.18217 | 0.0 | 0.19 Other | | 0.02028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157354 ave 157354 max 157354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314708 ave 314708 max 314708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314708 Ave neighs/atom = 78.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.17659655115, Press = -0.599238009943125 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17465.563 -17465.563 -17630.596 -17630.596 319.26715 319.26715 44228.766 44228.766 -2737.879 -2737.879 30000 -17475.889 -17475.889 -17635.768 -17635.768 309.29605 309.29605 44211.294 44211.294 -2762.2737 -2762.2737 Loop time of 97.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.145 hours/ns, 10.233 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 | 97.419 | 97.419 | 97.419 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040271 | 0.040271 | 0.040271 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24206 | 0.24206 | 0.24206 | 0.0 | 0.25 Other | | 0.02006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157380 ave 157380 max 157380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314760 ave 314760 max 314760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314760 Ave neighs/atom = 78.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.206694178755, Press = 0.536449886930991 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17475.889 -17475.889 -17635.768 -17635.768 309.29605 309.29605 44211.294 44211.294 -2762.2737 -2762.2737 31000 -17470.405 -17470.405 -17634.504 -17634.504 317.46096 317.46096 44172.828 44172.828 -867.09077 -867.09077 Loop time of 102.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.534 hours/ns, 9.735 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.4 | 102.4 | 102.4 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060697 | 0.060697 | 0.060697 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24356 | 0.24356 | 0.24356 | 0.0 | 0.24 Other | | 0.02017 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157372 ave 157372 max 157372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314744 ave 314744 max 314744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314744 Ave neighs/atom = 78.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.133614051954, Press = -0.238863817716548 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17470.405 -17470.405 -17634.504 -17634.504 317.46096 317.46096 44172.828 44172.828 -867.09077 -867.09077 32000 -17478.051 -17478.051 -17637.132 -17637.132 307.75342 307.75342 44155.216 44155.216 -617.19603 -617.19603 Loop time of 100.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.890 hours/ns, 9.960 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.921 | 99.921 | 99.921 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060787 | 0.060787 | 0.060787 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40287 | 0.40287 | 0.40287 | 0.0 | 0.40 Other | | 0.02023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157415 ave 157415 max 157415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314830 ave 314830 max 314830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314830 Ave neighs/atom = 78.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.092794350654, Press = -0.631787879373131 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17478.051 -17478.051 -17637.132 -17637.132 307.75342 307.75342 44155.216 44155.216 -617.19603 -617.19603 33000 -17471.464 -17471.464 -17634.624 -17634.624 315.64355 315.64355 44169.293 44169.293 -769.75899 -769.75899 Loop time of 99.3903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.608 hours/ns, 10.061 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.094 | 99.094 | 99.094 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040548 | 0.040548 | 0.040548 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23346 | 0.23346 | 0.23346 | 0.0 | 0.23 Other | | 0.02274 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157400 ave 157400 max 157400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314800 ave 314800 max 314800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314800 Ave neighs/atom = 78.7 Neighbor list builds = 0 Dangerous builds = 0 44148.2068230208 LAMMPS calculation completed 341 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17488.091 -17488.091 -17642.258 -17642.258 298.24717 298.24717 44150.27 44150.27 -1094.29 -1094.29 34000 -17495.038 -17495.038 -17645.05 -17645.05 290.20925 290.20925 44102.078 44102.078 511.62263 511.62263 Loop time of 96.5758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.827 hours/ns, 10.355 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.272 | 96.272 | 96.272 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060506 | 0.060506 | 0.060506 | 0.0 | 0.06 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20318 | 0.20318 | 0.20318 | 0.0 | 0.21 Other | | 0.04021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157293 ave 157293 max 157293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314586 ave 314586 max 314586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314586 Ave neighs/atom = 78.6465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.265594947909, Press = -1.75423636985561 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17495.038 -17495.038 -17645.05 -17645.05 290.20925 290.20925 44102.078 44102.078 511.62263 511.62263 35000 -17494.363 -17494.363 -17644.47 -17644.47 290.39407 290.39407 44040.376 44040.376 3229.0665 3229.0665 Loop time of 94.4232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.229 hours/ns, 10.591 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.099 | 94.099 | 94.099 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060425 | 0.060425 | 0.060425 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 0.26 Other | | 0.02012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157328 ave 157328 max 157328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314656 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.281324797987, Press = -0.958694617985319 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17494.363 -17494.363 -17644.47 -17644.47 290.39407 290.39407 44040.376 44040.376 3229.0665 3229.0665 36000 -17488.824 -17488.824 -17640.555 -17640.555 293.53276 293.53276 44090.209 44090.209 1510.8914 1510.8914 Loop time of 95.0181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.394 hours/ns, 10.524 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.775 | 94.775 | 94.775 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040013 | 0.040013 | 0.040013 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18279 | 0.18279 | 0.18279 | 0.0 | 0.19 Other | | 0.02006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157531 ave 157531 max 157531 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315062 ave 315062 max 315062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315062 Ave neighs/atom = 78.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.309203193859, Press = 0.64932732618065 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17488.824 -17488.824 -17640.555 -17640.555 293.53276 293.53276 44090.209 44090.209 1510.8914 1510.8914 37000 -17497.414 -17497.414 -17647.612 -17647.612 290.56746 290.56746 44106.032 44106.032 29.876293 29.876293 Loop time of 87.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.232 hours/ns, 11.463 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.951 | 86.951 | 86.951 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040253 | 0.040253 | 0.040253 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22307 | 0.22307 | 0.22307 | 0.0 | 0.26 Other | | 0.02007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157477 ave 157477 max 157477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314954 ave 314954 max 314954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314954 Ave neighs/atom = 78.7385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.326507606988, Press = 0.681275748878884 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17497.414 -17497.414 -17647.612 -17647.612 290.56746 290.56746 44106.032 44106.032 29.876293 29.876293 38000 -17492.176 -17492.176 -17645.256 -17645.256 296.14262 296.14262 44138.401 44138.401 -931.83874 -931.83874 Loop time of 87.2932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.248 hours/ns, 11.456 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.007 | 87.007 | 87.007 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081055 | 0.081055 | 0.081055 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1847 | 0.1847 | 0.1847 | 0.0 | 0.21 Other | | 0.02021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157369 ave 157369 max 157369 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314738 ave 314738 max 314738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314738 Ave neighs/atom = 78.6845 Neighbor list builds = 0 Dangerous builds = 0 44113.982251815 LAMMPS calculation completed