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 = 5.43356 5.43356 5.43356 Created orthogonal box = (0 0 0) to (54.3356 54.3356 54.3356) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.0196719 secs Reading potential file ./SM_184524061456_000-files/b'Si.tersoff.modc' with DATE: 2016-11-09 Initial system volume: 160418.124008228 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 = 5.20569 ghost atom cutoff = 5.20569 binsize = 2.60285, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/mod/c, perpetual attributes: full, newton on 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.897 -36736.897 -37040 -37040 293.15 293.15 160418.12 160418.12 2018.1637 2018.1637 1000 -36392.985 -36392.985 -36707.483 -36707.483 304.17027 304.17027 161355.64 161355.64 403.71982 403.71982 Loop time of 87.7728 on 1 procs for 1000 steps with 8000 atoms Performance: 0.984 ns/day, 24.381 hours/ns, 11.393 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.047 | 87.047 | 87.047 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045033 | 0.045033 | 0.045033 | 0.0 | 0.05 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.58986 | 0.58986 | 0.58986 | 0.0 | 0.67 Other | | 0.09048 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36392.985 -36392.985 -36707.483 -36707.483 304.17027 304.17027 161355.64 161355.64 403.71982 403.71982 2000 -36426.383 -36426.383 -36726.636 -36726.636 290.39311 290.39311 161387.42 161387.42 -43.182722 -43.182722 Loop time of 91.9708 on 1 procs for 1000 steps with 8000 atoms Performance: 0.939 ns/day, 25.547 hours/ns, 10.873 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.279 | 91.279 | 91.279 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044496 | 0.044496 | 0.044496 | 0.0 | 0.05 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.57145 | 0.57145 | 0.57145 | 0.0 | 0.62 Other | | 0.0759 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224078 ave 224078 max 224078 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224046 Ave neighs/atom = 28.0057 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36469.52 -36469.52 -36751.764 -36751.764 272.97573 272.97573 161349.83 161349.83 -206.53701 -206.53701 3000 -36449.839 -36449.839 -36737.795 -36737.795 278.50066 278.50066 161259.06 161259.06 476.31358 476.31358 Loop time of 90.4837 on 1 procs for 1000 steps with 8000 atoms Performance: 0.955 ns/day, 25.134 hours/ns, 11.052 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.737 | 89.737 | 89.737 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.12 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.58571 | 0.58571 | 0.58571 | 0.0 | 0.65 Other | | 0.05619 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224028 ave 224028 max 224028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224028 Ave neighs/atom = 28.0035 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36449.839 -36449.839 -36737.795 -36737.795 278.50066 278.50066 161259.06 161259.06 476.31358 476.31358 4000 -36464.863 -36464.863 -36747.813 -36747.813 273.65863 273.65863 161334.27 161334.27 -126.76812 -126.76812 Loop time of 94.4527 on 1 procs for 1000 steps with 8000 atoms Performance: 0.915 ns/day, 26.237 hours/ns, 10.587 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.703 | 93.703 | 93.703 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044015 | 0.044015 | 0.044015 | 0.0 | 0.05 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.66983 | 0.66983 | 0.66983 | 0.0 | 0.71 Other | | 0.03542 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224034 ave 224034 max 224034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224034 Ave neighs/atom = 28.0042 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36464.863 -36464.863 -36747.813 -36747.813 273.65863 273.65863 161334.27 161334.27 -126.76812 -126.76812 5000 -36455.015 -36455.015 -36738.28 -36738.28 273.96326 273.96326 161395.75 161395.75 -414.26133 -414.26133 Loop time of 91.8741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.940 nsday, 25.588 hours/ns, 10.856 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.263 | 91.263 | 91.263 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10484 | 0.10484 | 0.10484 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.67376 | 0.67376 | 0.67376 | 0.0 | 0.73 Other | | 0.07655 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224108 ave 224108 max 224108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224108 Ave neighs/atom = 28.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 316.333622461738, Press = -93.4758958820103 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36363.932 -36363.932 -36692.946 -36692.946 318.21086 318.21086 161582.25 161582.25 -580.15282 -580.15282 6000 -36375.071 -36375.071 -36700.893 -36700.893 315.12274 315.12274 161546.96 161546.96 -607.36598 -607.36598 Loop time of 94.5772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.914 ns/day, 26.271 hours/ns, 10.573 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.735 | 93.735 | 93.735 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18498 | 0.18498 | 0.18498 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62145 | 0.62145 | 0.62145 | 0.0 | 0.66 Other | | 0.03615 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224068 ave 224068 max 224068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224068 Ave neighs/atom = 28.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.134351864998, Press = 3.11612613111772 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36375.071 -36375.071 -36700.893 -36700.893 315.12274 315.12274 161546.96 161546.96 -607.36598 -607.36598 7000 -36367.101 -36367.101 -36692.794 -36692.794 314.99842 314.99842 161490.76 161490.76 -117.49454 -117.49454 Loop time of 92.8187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.931 ns/day, 25.783 hours/ns, 10.774 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.048 | 92.048 | 92.048 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085001 | 0.085001 | 0.085001 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60861 | 0.60861 | 0.60861 | 0.0 | 0.66 Other | | 0.07684 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224100 ave 224100 max 224100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224100 Ave neighs/atom = 28.0125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304015566755, Press = 4.23988791320738 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36367.101 -36367.101 -36692.794 -36692.794 314.99842 314.99842 161490.76 161490.76 -117.49454 -117.49454 8000 -36372.232 -36372.232 -36698.294 -36698.294 315.35535 315.35535 161441.92 161441.92 59.149411 59.149411 Loop time of 93.0072 on 1 procs for 1000 steps with 8000 atoms Performance: 0.929 ns/day, 25.835 hours/ns, 10.752 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.237 | 92.237 | 92.237 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064825 | 0.064825 | 0.064825 | 0.0 | 0.07 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.6288 | 0.6288 | 0.6288 | 0.0 | 0.68 Other | | 0.07673 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224106 ave 224106 max 224106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224106 Ave neighs/atom = 28.0132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.12007676489, Press = 6.12369902791813 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36372.232 -36372.232 -36698.294 -36698.294 315.35535 315.35535 161441.92 161441.92 59.149411 59.149411 9000 -36370.007 -36370.007 -36697.847 -36697.847 317.07533 317.07533 161366.37 161366.37 581.94137 581.94137 Loop time of 93.1651 on 1 procs for 1000 steps with 8000 atoms Performance: 0.927 ns/day, 25.879 hours/ns, 10.734 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.511 | 92.511 | 92.511 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065084 | 0.065084 | 0.065084 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.51289 | 0.51289 | 0.51289 | 0.0 | 0.55 Other | | 0.07594 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224120 ave 224120 max 224120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224120 Ave neighs/atom = 28.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.24014293476, Press = 5.51404006264922 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36370.007 -36370.007 -36697.847 -36697.847 317.07533 317.07533 161366.37 161366.37 581.94137 581.94137 10000 -36370.15 -36370.15 -36693.132 -36693.132 312.37583 312.37583 161319.92 161319.92 789.64132 789.64132 Loop time of 95.7268 on 1 procs for 1000 steps with 8000 atoms Performance: 0.903 ns/day, 26.591 hours/ns, 10.446 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.922 | 94.922 | 94.922 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62304 | 0.62304 | 0.62304 | 0.0 | 0.65 Other | | 0.07616 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224114 ave 224114 max 224114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224114 Ave neighs/atom = 28.0143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141239419966, Press = 1.99637478802221 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36370.15 -36370.15 -36693.132 -36693.132 312.37583 312.37583 161319.92 161319.92 789.64132 789.64132 11000 -36374.6 -36374.6 -36694.479 -36694.479 309.37518 309.37518 161391.03 161391.03 290.69611 290.69611 Loop time of 100.396 on 1 procs for 1000 steps with 8000 atoms Performance: 0.861 ns/day, 27.888 hours/ns, 9.961 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.708 | 99.708 | 99.708 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054632 | 0.054632 | 0.054632 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59847 | 0.59847 | 0.59847 | 0.0 | 0.60 Other | | 0.03504 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224114 ave 224114 max 224114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224114 Ave neighs/atom = 28.0143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212324360168, Press = -0.85802251443724 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36374.6 -36374.6 -36694.479 -36694.479 309.37518 309.37518 161391.03 161391.03 290.69611 290.69611 12000 -36372.092 -36372.092 -36695.659 -36695.659 312.94175 312.94175 161458.62 161458.62 16.808045 16.808045 Loop time of 100.313 on 1 procs for 1000 steps with 8000 atoms Performance: 0.861 ns/day, 27.865 hours/ns, 9.969 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.65 | 99.65 | 99.65 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064279 | 0.064279 | 0.064279 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52327 | 0.52327 | 0.52327 | 0.0 | 0.52 Other | | 0.07547 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224098 ave 224098 max 224098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224098 Ave neighs/atom = 28.0123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253076234964, Press = -0.826729338737534 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36372.092 -36372.092 -36695.659 -36695.659 312.94175 312.94175 161458.62 161458.62 16.808045 16.808045 13000 -36365.951 -36365.951 -36693.568 -36693.568 316.85918 316.85918 161472.44 161472.44 -23.942436 -23.942436 Loop time of 100.458 on 1 procs for 1000 steps with 8000 atoms Performance: 0.860 ns/day, 27.905 hours/ns, 9.954 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.818 | 99.818 | 99.818 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064175 | 0.064175 | 0.064175 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48048 | 0.48048 | 0.48048 | 0.0 | 0.48 Other | | 0.09563 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224114 ave 224114 max 224114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224114 Ave neighs/atom = 28.0143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34714397539, Press = -0.20271952349929 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36365.951 -36365.951 -36693.568 -36693.568 316.85918 316.85918 161472.44 161472.44 -23.942436 -23.942436 14000 -36374.161 -36374.161 -36694.567 -36694.567 309.88521 309.88521 161429.48 161429.48 155.04317 155.04317 Loop time of 100.486 on 1 procs for 1000 steps with 8000 atoms Performance: 0.860 ns/day, 27.913 hours/ns, 9.952 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.657 | 99.657 | 99.657 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.68906 | 0.68906 | 0.68906 | 0.0 | 0.69 Other | | 0.03547 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224106 ave 224106 max 224106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224106 Ave neighs/atom = 28.0132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.26172178112, Press = 0.235927006728706 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36374.161 -36374.161 -36694.567 -36694.567 309.88521 309.88521 161429.48 161429.48 155.04317 155.04317 15000 -36379.48 -36379.48 -36697.378 -36697.378 307.45952 307.45952 161386.33 161386.33 358.89599 358.89599 Loop time of 100.658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.858 ns/day, 27.960 hours/ns, 9.935 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.838 | 99.838 | 99.838 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083765 | 0.083765 | 0.083765 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.63969 | 0.63969 | 0.63969 | 0.0 | 0.64 Other | | 0.09591 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224124 ave 224124 max 224124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224124 Ave neighs/atom = 28.0155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.224020484455, Press = -0.311989716856918 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36379.48 -36379.48 -36697.378 -36697.378 307.45952 307.45952 161386.33 161386.33 358.89599 358.89599 16000 -36367.709 -36367.709 -36693.548 -36693.548 315.13933 315.13933 161404.83 161404.83 350.53853 350.53853 Loop time of 99.3828 on 1 procs for 1000 steps with 8000 atoms Performance: 0.869 ns/day, 27.606 hours/ns, 10.062 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.642 | 98.642 | 98.642 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.5801 | 0.5801 | 0.5801 | 0.0 | 0.58 Other | | 0.05572 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224110 ave 224110 max 224110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224110 Ave neighs/atom = 28.0138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.107746905215, Press = -2.00790277329075 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36367.709 -36367.709 -36693.548 -36693.548 315.13933 315.13933 161404.83 161404.83 350.53853 350.53853 17000 -36374.712 -36374.712 -36693.986 -36693.986 308.79011 308.79011 161496.16 161496.16 -272.23862 -272.23862 Loop time of 93.0083 on 1 procs for 1000 steps with 8000 atoms Performance: 0.929 ns/day, 25.836 hours/ns, 10.752 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.289 | 92.289 | 92.289 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084257 | 0.084257 | 0.084257 | 0.0 | 0.09 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.55939 | 0.55939 | 0.55939 | 0.0 | 0.60 Other | | 0.07578 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224116 ave 224116 max 224116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224116 Ave neighs/atom = 28.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176586921663, Press = -2.24533513117102 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36374.712 -36374.712 -36693.986 -36693.986 308.79011 308.79011 161496.16 161496.16 -272.23862 -272.23862 18000 -36369.476 -36369.476 -36691.506 -36691.506 311.45605 311.45605 161561.34 161561.34 -547.42003 -547.42003 Loop time of 91.1769 on 1 procs for 1000 steps with 8000 atoms Performance: 0.948 ns/day, 25.327 hours/ns, 10.968 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.556 | 90.556 | 90.556 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044875 | 0.044875 | 0.044875 | 0.0 | 0.05 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.50019 | 0.50019 | 0.50019 | 0.0 | 0.55 Other | | 0.07554 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224108 ave 224108 max 224108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224108 Ave neighs/atom = 28.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.23174761607, Press = -1.04716621134009 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36369.476 -36369.476 -36691.506 -36691.506 311.45605 311.45605 161561.34 161561.34 -547.42003 -547.42003 19000 -36371.572 -36371.572 -36698.48 -36698.48 316.17381 316.17381 161539.67 161539.67 -540.73811 -540.73811 Loop time of 90.4404 on 1 procs for 1000 steps with 8000 atoms Performance: 0.955 ns/day, 25.122 hours/ns, 11.057 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.819 | 89.819 | 89.819 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064868 | 0.064868 | 0.064868 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.52001 | 0.52001 | 0.52001 | 0.0 | 0.57 Other | | 0.03617 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224100 ave 224100 max 224100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224100 Ave neighs/atom = 28.0125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218995353407, Press = -0.432973409676672 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36371.572 -36371.572 -36698.48 -36698.48 316.17381 316.17381 161539.67 161539.67 -540.73811 -540.73811 20000 -36377.365 -36377.365 -36699.565 -36699.565 311.62031 311.62031 161546.23 161546.23 -576.669 -576.669 Loop time of 81.2175 on 1 procs for 1000 steps with 8000 atoms Performance: 1.064 ns/day, 22.560 hours/ns, 12.313 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.573 | 80.573 | 80.573 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065973 | 0.065973 | 0.065973 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.50186 | 0.50186 | 0.50186 | 0.0 | 0.62 Other | | 0.07687 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224076 ave 224076 max 224076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224076 Ave neighs/atom = 28.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.207399902077, Press = 0.203201790752177 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36377.365 -36377.365 -36699.565 -36699.565 311.62031 311.62031 161546.23 161546.23 -576.669 -576.669 21000 -36374.095 -36374.095 -36692.653 -36692.653 308.09735 308.09735 161508.51 161508.51 -275.51873 -275.51873 Loop time of 80.321 on 1 procs for 1000 steps with 8000 atoms Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.576 | 79.576 | 79.576 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12575 | 0.12575 | 0.12575 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58263 | 0.58263 | 0.58263 | 0.0 | 0.73 Other | | 0.03657 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224080 ave 224080 max 224080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224080 Ave neighs/atom = 28.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241108578233, Press = 1.06579478429619 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36374.095 -36374.095 -36692.653 -36692.653 308.09735 308.09735 161508.51 161508.51 -275.51873 -275.51873 22000 -36366.355 -36366.355 -36697.038 -36697.038 319.82414 319.82414 161467.51 161467.51 26.144875 26.144875 Loop time of 82.0904 on 1 procs for 1000 steps with 8000 atoms Performance: 1.052 ns/day, 22.803 hours/ns, 12.182 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.491 | 81.491 | 81.491 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066447 | 0.066447 | 0.066447 | 0.0 | 0.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.47585 | 0.47585 | 0.47585 | 0.0 | 0.58 Other | | 0.05683 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224116 ave 224116 max 224116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224116 Ave neighs/atom = 28.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288554843245, Press = 1.38983307406408 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36366.355 -36366.355 -36697.038 -36697.038 319.82414 319.82414 161467.51 161467.51 26.144875 26.144875 23000 -36375.089 -36375.089 -36699.579 -36699.579 313.83527 313.83527 161382.7 161382.7 493.05534 493.05534 Loop time of 77.6339 on 1 procs for 1000 steps with 8000 atoms Performance: 1.113 ns/day, 21.565 hours/ns, 12.881 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.072 | 77.072 | 77.072 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066951 | 0.066951 | 0.066951 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.45758 | 0.45758 | 0.45758 | 0.0 | 0.59 Other | | 0.03753 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4996 ave 4996 max 4996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224108 ave 224108 max 224108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224108 Ave neighs/atom = 28.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341132596636, Press = 1.00239039963996 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36375.089 -36375.089 -36699.579 -36699.579 313.83527 313.83527 161382.7 161382.7 493.05534 493.05534 24000 -36371.697 -36371.697 -36693.098 -36693.098 310.84654 310.84654 161366.01 161366.01 632.9775 632.9775 Loop time of 72.3064 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.085 hours/ns, 13.830 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 | 71.664 | 71.664 | 71.664 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10708 | 0.10708 | 0.10708 | 0.0 | 0.15 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.49798 | 0.49798 | 0.49798 | 0.0 | 0.69 Other | | 0.03741 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224094 ave 224094 max 224094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224094 Ave neighs/atom = 28.0117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.329742211465, Press = 0.474575994317956 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36371.697 -36371.697 -36693.098 -36693.098 310.84654 310.84654 161366.01 161366.01 632.9775 632.9775 25000 -36372.579 -36372.579 -36697.136 -36697.136 313.89969 313.89969 161373 161373 493.16073 493.16073 Loop time of 72.6832 on 1 procs for 1000 steps with 8000 atoms Performance: 1.189 ns/day, 20.190 hours/ns, 13.758 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.064 | 72.064 | 72.064 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.47347 | 0.47347 | 0.47347 | 0.0 | 0.65 Other | | 0.03811 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224092 ave 224092 max 224092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224092 Ave neighs/atom = 28.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.339815414452, Press = -0.241168564956993 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36372.579 -36372.579 -36697.136 -36697.136 313.89969 313.89969 161373 161373 493.16073 493.16073 26000 -36375.416 -36375.416 -36700.925 -36700.925 314.82003 314.82003 161430.77 161430.77 130.07703 130.07703 Loop time of 67.552 on 1 procs for 1000 steps with 8000 atoms Performance: 1.279 ns/day, 18.764 hours/ns, 14.803 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.879 | 66.879 | 66.879 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087728 | 0.087728 | 0.087728 | 0.0 | 0.13 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.527 | 0.527 | 0.527 | 0.0 | 0.78 Other | | 0.05824 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4996 ave 4996 max 4996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224108 ave 224108 max 224108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224108 Ave neighs/atom = 28.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381225908393, Press = -0.367123685552063 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36375.416 -36375.416 -36700.925 -36700.925 314.82003 314.82003 161430.77 161430.77 130.07703 130.07703 27000 -36373.39 -36373.39 -36700.179 -36700.179 316.05871 316.05871 161472.66 161472.66 -195.40205 -195.40205 Loop time of 69.9938 on 1 procs for 1000 steps with 8000 atoms Performance: 1.234 ns/day, 19.443 hours/ns, 14.287 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.416 | 69.416 | 69.416 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047928 | 0.047928 | 0.047928 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47209 | 0.47209 | 0.47209 | 0.0 | 0.67 Other | | 0.05822 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4996 ave 4996 max 4996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224084 ave 224084 max 224084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224084 Ave neighs/atom = 28.0105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.348679114728, Press = -0.723391426849608 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36373.39 -36373.39 -36700.179 -36700.179 316.05871 316.05871 161472.66 161472.66 -195.40205 -195.40205 28000 -36370.978 -36370.978 -36697.908 -36697.908 316.1941 316.1941 161590.78 161590.78 -767.93654 -767.93654 Loop time of 74.517 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.699 hours/ns, 13.420 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.802 | 73.802 | 73.802 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04734 | 0.04734 | 0.04734 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56869 | 0.56869 | 0.56869 | 0.0 | 0.76 Other | | 0.09857 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224096 ave 224096 max 224096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224096 Ave neighs/atom = 28.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346005874592, Press = -1.19127848181391 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36370.978 -36370.978 -36697.908 -36697.908 316.1941 316.1941 161590.78 161590.78 -767.93654 -767.93654 29000 -36382.837 -36382.837 -36703.706 -36703.706 310.33229 310.33229 161601.63 161601.63 -1068.0076 -1068.0076 Loop time of 70.1457 on 1 procs for 1000 steps with 8000 atoms Performance: 1.232 ns/day, 19.485 hours/ns, 14.256 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.513 | 69.513 | 69.513 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046983 | 0.046983 | 0.046983 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50706 | 0.50706 | 0.50706 | 0.0 | 0.72 Other | | 0.07849 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224098 ave 224098 max 224098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224098 Ave neighs/atom = 28.0123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.287311917591, Press = -0.425665713015102 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36382.837 -36382.837 -36703.706 -36703.706 310.33229 310.33229 161601.63 161601.63 -1068.0076 -1068.0076 30000 -36369.266 -36369.266 -36693.217 -36693.217 313.31338 313.31338 161531.46 161531.46 -414.80883 -414.80883 Loop time of 68.5521 on 1 procs for 1000 steps with 8000 atoms Performance: 1.260 ns/day, 19.042 hours/ns, 14.587 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.024 | 68.024 | 68.024 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067565 | 0.067565 | 0.067565 | 0.0 | 0.10 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.40164 | 0.40164 | 0.40164 | 0.0 | 0.59 Other | | 0.05867 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224070 ave 224070 max 224070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224070 Ave neighs/atom = 28.0087 Neighbor list builds = 0 Dangerous builds = 0 161459.989360824 LAMMPS calculation completed d