LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43665.9614516893 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.961 43665.961 3453.8109 3453.8109 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3467 -1595.3467 Loop time of 107.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.942 hours/ns, 9.277 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.56 | 107.56 | 107.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049048 | 0.049048 | 0.049048 | 0.0 | 0.05 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.15 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3467 -1595.3467 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26218 267.26218 44092.267 44092.267 513.4551 513.4551 Loop time of 117.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.683 hours/ns, 8.499 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.33 | 117.33 | 117.33 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058512 | 0.058512 | 0.058512 | 0.0 | 0.05 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.25088 | 0.25088 | 0.25088 | 0.0 | 0.21 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 mimin Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360018.0 ave 360018 max 360018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360018 Ave neighs/atom = 90.004500 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66446 -887.66446 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13211 523.13211 Loop time of 117.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.548 hours/ns, 8.534 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.92 | 116.92 | 116.92 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058755 | 0.058755 | 0.058755 | 0.0 | 0.05 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.17821 | 0.17821 | 0.17821 | 0.0 | 0.15 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360722.0 ave 360722 max 360722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360722 Ave neighs/atom = 90.180500 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13211 523.13211 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12723 514.12723 Loop time of 117.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.777 hours/ns, 8.475 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.71 | 117.71 | 117.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.03 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.2129 | 0.2129 | 0.2129 | 0.0 | 0.18 Other | | 0.03885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361338.0 ave 361338 max 361338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361338 Ave neighs/atom = 90.334500 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15513 293.57513 44139.817 44139.817 -31.561235 -31.561235 5000 -17497.431 -17497.431 -17647.665 -17647.665 290.63893 290.63893 44145.24 44145.24 -589.10135 -589.10135 Loop time of 115.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.142 hours/ns, 8.642 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.46 | 115.46 | 115.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058693 | 0.058693 | 0.058693 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.14 Other | | 0.03932 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359230.0 ave 359230 max 359230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359230 Ave neighs/atom = 89.807500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.550102795448, Press = 199.797805034213 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.431 -17497.431 -17647.665 -17647.665 290.63893 290.63893 44145.24 44145.24 -589.10135 -589.10135 6000 -17491.853 -17491.853 -17643.216 -17643.216 292.82197 292.82197 44171.251 44171.251 -1204.8626 -1204.8626 Loop time of 119.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.258 hours/ns, 8.352 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.46 | 119.46 | 119.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058819 | 0.058819 | 0.058819 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.14 Other | | 0.03936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358798.0 ave 358798 max 358798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358798 Ave neighs/atom = 89.699500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757266597575, Press = -12.0294625759743 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17491.853 -17491.853 -17643.216 -17643.216 292.82197 292.82197 44171.251 44171.251 -1204.8626 -1204.8626 7000 -17497.292 -17497.292 -17647.577 -17647.577 290.738 290.738 44148.837 44148.837 -719.75015 -719.75015 Loop time of 116.101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.250 hours/ns, 8.613 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.64 | 113.64 | 113.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058963 | 0.058963 | 0.058963 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.21297 | 0.21297 | 0.21297 | 0.0 | 0.19 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360462.0 ave 360462 max 360462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360462 Ave neighs/atom = 90.115500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382151009, Press = 29.8156616971949 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.9984 565.9984 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7649 2684.7649 Loop time of 119.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.282 hours/ns, 8.346 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.55 | 119.55 | 119.55 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058692 | 0.058692 | 0.058692 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.15 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360356.0 ave 360356 max 360356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360356 Ave neighs/atom = 90.089000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92683941973, Press = -9.08734070230708 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7649 2684.7649 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11492 332.11492 44195.006 44195.006 -156.43421 -156.43421 Loop time of 117.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.655 hours/ns, 8.507 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.29 | 117.29 | 117.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.18371 | 0.18371 | 0.18371 | 0.0 | 0.16 Other | | 0.03925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361652.0 ave 361652 max 361652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361652 Ave neighs/atom = 90.413000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605830321327, Press = -14.2747326944465 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11492 332.11492 44195.006 44195.006 -156.43421 -156.43421 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81852 330.81852 44217.769 44217.769 -676.65242 -676.65242 Loop time of 113.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.635 hours/ns, 8.781 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.59 | 113.59 | 113.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.24325 | 0.24325 | 0.24325 | 0.0 | 0.21 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360156.0 ave 360156 max 360156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360156 Ave neighs/atom = 90.039000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757070475455, Press = -3.69148460827635 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81852 330.81852 44217.769 44217.769 -676.65242 -676.65242 11000 -17457.39 -17457.39 -17627.562 -17627.562 329.21107 329.21107 44188.626 44188.626 59.213081 59.213081 Loop time of 116.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.448 hours/ns, 8.561 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.55 | 116.55 | 116.55 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.18401 | 0.18401 | 0.18401 | 0.0 | 0.16 Other | | 0.03844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360652.0 ave 360652 max 360652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360652 Ave neighs/atom = 90.163000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000101547498, Press = -1.13024799587504 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17457.39 -17457.39 -17627.562 -17627.562 329.21107 329.21107 44188.626 44188.626 59.213081 59.213081 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18579 334.18579 44156.712 44156.712 1604.3938 1604.3938 Loop time of 117.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.594 hours/ns, 8.522 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.08 | 117.08 | 117.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058697 | 0.058697 | 0.058697 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.18261 | 0.18261 | 0.18261 | 0.0 | 0.16 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360940.0 ave 360940 max 360940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360940 Ave neighs/atom = 90.235000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948490133084, Press = -2.28741907613155 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18579 334.18579 44156.712 44156.712 1604.3938 1604.3938 13000 -17452.457 -17452.457 -17620.795 -17620.795 325.66046 325.66046 44201.928 44201.928 281.20406 281.20406 Loop time of 118.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.925 hours/ns, 8.437 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.24 | 118.24 | 118.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22798 | 0.22798 | 0.22798 | 0.0 | 0.19 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361434.0 ave 361434 max 361434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361434 Ave neighs/atom = 90.358500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693835343202, Press = -11.5212654456848 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.457 -17452.457 -17620.795 -17620.795 325.66046 325.66046 44201.928 44201.928 281.20406 281.20406 14000 -17458.587 -17458.587 -17626.774 -17626.774 325.36962 325.36962 44248.181 44248.181 -2250.9151 -2250.9151 Loop time of 114.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.729 hours/ns, 8.755 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.98 | 113.98 | 113.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038433 | 0.038433 | 0.038433 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.16 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360986.0 ave 360986 max 360986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360986 Ave neighs/atom = 90.246500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651411170429, Press = -1.23562395736232 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.587 -17458.587 -17626.774 -17626.774 325.36962 325.36962 44248.181 44248.181 -2250.9151 -2250.9151 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.8485 331.8485 44186.32 44186.32 782.82996 782.82996 Loop time of 114.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.685 hours/ns, 8.767 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.77 | 113.77 | 113.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069572 | 0.069572 | 0.069572 | 0.0 | 0.06 Output | 0.0001364 | 0.0001364 | 0.0001364 | 0.0 | 0.00 Modify | 0.20331 | 0.20331 | 0.20331 | 0.0 | 0.18 Other | | 0.02128 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359642.0 ave 359642 max 359642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359642 Ave neighs/atom = 89.910500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669887899511, Press = 1.7626113954405 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.8485 331.8485 44186.32 44186.32 782.82996 782.82996 16000 -17448.803 -17448.803 -17623.778 -17623.778 338.50063 338.50063 44197.134 44197.134 363.12503 363.12503 Loop time of 116.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.427 hours/ns, 8.566 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.46 | 116.46 | 116.46 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19904 | 0.19904 | 0.19904 | 0.0 | 0.17 Other | | 0.03847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361188.0 ave 361188 max 361188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361188 Ave neighs/atom = 90.297000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698290514565, Press = -2.48377365671059 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.803 -17448.803 -17623.778 -17623.778 338.50063 338.50063 44197.134 44197.134 363.12503 363.12503 17000 -17451.515 -17451.515 -17623.678 -17623.678 333.06213 333.06213 44202.687 44202.687 24.078413 24.078413 Loop time of 113.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.652 hours/ns, 8.776 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.65 | 113.65 | 113.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099712 | 0.099712 | 0.099712 | 0.0 | 0.09 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.18113 | 0.18113 | 0.18113 | 0.0 | 0.16 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360682.0 ave 360682 max 360682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360682 Ave neighs/atom = 90.170500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638279984523, Press = -1.52263532611367 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.515 -17451.515 -17623.678 -17623.678 333.06213 333.06213 44202.687 44202.687 24.078413 24.078413 18000 -17459.148 -17459.148 -17626.726 -17626.726 324.19019 324.19019 44180.141 44180.141 543.88854 543.88854 Loop time of 114.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.835 hours/ns, 8.726 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.32 | 114.32 | 114.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054744 | 0.054744 | 0.054744 | 0.0 | 0.05 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.21375 | 0.21375 | 0.21375 | 0.0 | 0.19 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360640.0 ave 360640 max 360640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360640 Ave neighs/atom = 90.160000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.527441545387, Press = -1.92282728204657 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.148 -17459.148 -17626.726 -17626.726 324.19019 324.19019 44180.141 44180.141 543.88854 543.88854 19000 -17453.752 -17453.752 -17623.207 -17623.207 327.82373 327.82373 44198.762 44198.762 109.9475 109.9475 Loop time of 114.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.827 hours/ns, 8.728 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.34 | 114.34 | 114.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038533 | 0.038533 | 0.038533 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18245 | 0.18245 | 0.18245 | 0.0 | 0.16 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360694.0 ave 360694 max 360694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360694 Ave neighs/atom = 90.173500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.527801690694, Press = -2.02540084462222 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.752 -17453.752 -17623.207 -17623.207 327.82373 327.82373 44198.762 44198.762 109.9475 109.9475 20000 -17452.92 -17452.92 -17625.391 -17625.391 333.65629 333.65629 44194.733 44194.733 173.04238 173.04238 Loop time of 114.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.897 hours/ns, 8.708 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.58 | 114.58 | 114.58 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058896 | 0.058896 | 0.058896 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17032 | 0.17032 | 0.17032 | 0.0 | 0.15 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361124.0 ave 361124 max 361124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361124 Ave neighs/atom = 90.281000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586768288279, Press = -2.130208854892 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.92 -17452.92 -17625.391 -17625.391 333.65629 333.65629 44194.733 44194.733 173.04238 173.04238 21000 -17453.058 -17453.058 -17626.304 -17626.304 335.15645 335.15645 44207.248 44207.248 -500.91124 -500.91124 Loop time of 114.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.852 hours/ns, 8.721 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.43 | 114.43 | 114.43 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 0.03 Output | 6.69e-05 | 6.69e-05 | 6.69e-05 | 0.0 | 0.00 Modify | 0.18209 | 0.18209 | 0.18209 | 0.0 | 0.16 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360906.0 ave 360906 max 360906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360906 Ave neighs/atom = 90.226500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.59819866614, Press = -2.1462435802614 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.058 -17453.058 -17626.304 -17626.304 335.15645 335.15645 44207.248 44207.248 -500.91124 -500.91124 22000 -17459.366 -17459.366 -17625.698 -17625.698 321.78077 321.78077 44223.078 44223.078 -1236.063 -1236.063 Loop time of 113.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.461 hours/ns, 8.829 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.94 | 112.94 | 112.94 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24327 | 0.24327 | 0.24327 | 0.0 | 0.21 Other | | 0.03844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360764.0 ave 360764 max 360764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360764 Ave neighs/atom = 90.191000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.582379838226, Press = -1.13952550517194 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17459.366 -17459.366 -17625.698 -17625.698 321.78077 321.78077 44223.078 44223.078 -1236.063 -1236.063 23000 -17451.233 -17451.233 -17623.551 -17623.551 333.36007 333.36007 44186.785 44186.785 668.86465 668.86465 Loop time of 114.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.875 hours/ns, 8.715 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.42 | 114.42 | 114.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13127 | 0.13127 | 0.13127 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 0.16 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360142.0 ave 360142 max 360142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360142 Ave neighs/atom = 90.035500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569528127897, Press = 1.19941775828365 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17451.233 -17451.233 -17623.551 -17623.551 333.36007 333.36007 44186.785 44186.785 668.86465 668.86465 24000 -17458.43 -17458.43 -17627.251 -17627.251 326.59585 326.59585 44135.417 44135.417 2300.6856 2300.6856 Loop time of 115.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.187 hours/ns, 8.630 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.57 | 115.57 | 115.57 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058822 | 0.058822 | 0.058822 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.22288 | 0.22288 | 0.22288 | 0.0 | 0.19 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360998.0 ave 360998 max 360998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360998 Ave neighs/atom = 90.249500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.521414956228, Press = -2.56316695676148 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17458.43 -17458.43 -17627.251 -17627.251 326.59585 326.59585 44135.417 44135.417 2300.6856 2300.6856 25000 -17450.47 -17450.47 -17626.073 -17626.073 339.71688 339.71688 44233.68 44233.68 -1498.1692 -1498.1692 Loop time of 107.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.976 hours/ns, 9.267 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039369 | 0.039369 | 0.039369 | 0.0 | 0.04 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.17735 | 0.17735 | 0.17735 | 0.0 | 0.16 Other | | 0.03837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361730.0 ave 361730 max 361730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361730 Ave neighs/atom = 90.432500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.501045985896, Press = -5.07969631312118 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17450.47 -17450.47 -17626.073 -17626.073 339.71688 339.71688 44233.68 44233.68 -1498.1692 -1498.1692 26000 -17447.073 -17447.073 -17625.148 -17625.148 344.49739 344.49739 44243.073 44243.073 -1750.4816 -1750.4816 Loop time of 107.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.951 hours/ns, 9.274 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.55 | 107.55 | 107.55 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038886 | 0.038886 | 0.038886 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.21177 | 0.21177 | 0.21177 | 0.0 | 0.20 Other | | 0.02215 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359756.0 ave 359756 max 359756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359756 Ave neighs/atom = 89.939000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.566776738853, Press = -0.651667158651624 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17447.073 -17447.073 -17625.148 -17625.148 344.49739 344.49739 44243.073 44243.073 -1750.4816 -1750.4816 27000 -17454.495 -17454.495 -17625.076 -17625.076 330.00009 330.00009 44190.012 44190.012 392.20901 392.20901 Loop time of 104.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.951 hours/ns, 9.595 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104 | 104 | 104 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 0.04 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.16 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359962.0 ave 359962 max 359962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359962 Ave neighs/atom = 89.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.672379518776, Press = -0.259973102592686 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17454.495 -17454.495 -17625.076 -17625.076 330.00009 330.00009 44190.012 44190.012 392.20901 392.20901 28000 -17446.188 -17446.188 -17623.575 -17623.575 343.1662 343.1662 44198.086 44198.086 382.78784 382.78784 Loop time of 105.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.401 hours/ns, 9.448 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.62 | 105.62 | 105.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040013 | 0.040013 | 0.040013 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.16 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361004.0 ave 361004 max 361004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361004 Ave neighs/atom = 90.251000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772131392191, Press = -1.74750722651614 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17446.188 -17446.188 -17623.575 -17623.575 343.1662 343.1662 44198.086 44198.086 382.78784 382.78784 29000 -17451.003 -17451.003 -17624.711 -17624.711 336.05049 336.05049 44227.54 44227.54 -1077.3092 -1077.3092 Loop time of 106.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.639 hours/ns, 9.372 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.48 | 106.48 | 106.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039132 | 0.039132 | 0.039132 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.15 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360862.0 ave 360862 max 360862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360862 Ave neighs/atom = 90.215500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802951924197, Press = -2.30070752444848 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17451.003 -17451.003 -17624.711 -17624.711 336.05049 336.05049 44227.54 44227.54 -1077.3092 -1077.3092 30000 -17456.621 -17456.621 -17626.871 -17626.871 329.36129 329.36129 44254.05 44254.05 -2511.9989 -2511.9989 Loop time of 101.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.312 hours/ns, 9.811 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.69 | 101.69 | 101.69 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038695 | 0.038695 | 0.038695 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.17332 | 0.17332 | 0.17332 | 0.0 | 0.17 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360058.0 ave 360058 max 360058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360058 Ave neighs/atom = 90.014500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84426115123, Press = 0.909240236522713 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17456.621 -17456.621 -17626.871 -17626.871 329.36129 329.36129 44254.05 44254.05 -2511.9989 -2511.9989 31000 -17450.849 -17450.849 -17625.555 -17625.555 337.97981 337.97981 44152.89 44152.89 1897.4468 1897.4468 Loop time of 102.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.477 hours/ns, 9.755 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.27 | 102.27 | 102.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03987 | 0.03987 | 0.03987 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18513 | 0.18513 | 0.18513 | 0.0 | 0.18 Other | | 0.02494 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359350.0 ave 359350 max 359350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359350 Ave neighs/atom = 89.837500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850250889759, Press = 1.46499440873216 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.849 -17450.849 -17625.555 -17625.555 337.97981 337.97981 44152.89 44152.89 1897.4468 1897.4468 32000 -17456.101 -17456.101 -17627.803 -17627.803 332.17019 332.17019 44165.27 44165.27 1144.207 1144.207 Loop time of 107.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.805 hours/ns, 9.320 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.06 | 107.06 | 107.06 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059204 | 0.059204 | 0.059204 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.15 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361480.0 ave 361480 max 361480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361480 Ave neighs/atom = 90.370000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83108179545, Press = -2.05607989625624 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17456.101 -17456.101 -17627.803 -17627.803 332.17019 332.17019 44165.27 44165.27 1144.207 1144.207 33000 -17452.439 -17452.439 -17624.912 -17624.912 333.66128 333.66128 44218.827 44218.827 -801.46834 -801.46834 Loop time of 103.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.850 hours/ns, 9.628 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.62 | 103.62 | 103.62 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03882 | 0.03882 | 0.03882 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18393 | 0.18393 | 0.18393 | 0.0 | 0.18 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360930.0 ave 360930 max 360930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360930 Ave neighs/atom = 90.232500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836879983033, Press = -1.79600605319219 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17452.439 -17452.439 -17624.912 -17624.912 333.66128 333.66128 44218.827 44218.827 -801.46834 -801.46834 34000 -17453.645 -17453.645 -17622.644 -17622.644 326.9409 326.9409 44213.224 44213.224 -379.80551 -379.80551 Loop time of 106.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.623 hours/ns, 9.377 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.42 | 106.42 | 106.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038706 | 0.038706 | 0.038706 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16367 | 0.16367 | 0.16367 | 0.0 | 0.15 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360202.0 ave 360202 max 360202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360202 Ave neighs/atom = 90.050500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821998082474, Press = -0.855809992689469 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17453.645 -17453.645 -17622.644 -17622.644 326.9409 326.9409 44213.224 44213.224 -379.80551 -379.80551 35000 -17448.917 -17448.917 -17622.26 -17622.26 335.34428 335.34428 44198.453 44198.453 324.30812 324.30812 Loop time of 103.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.835 hours/ns, 9.633 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038536 | 0.038536 | 0.038536 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18729 | 0.18729 | 0.18729 | 0.0 | 0.18 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360460.0 ave 360460 max 360460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360460 Ave neighs/atom = 90.115000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792154645914, Press = -0.0935665429113141 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17448.917 -17448.917 -17622.26 -17622.26 335.34428 335.34428 44198.453 44198.453 324.30812 324.30812 36000 -17452.8 -17452.8 -17626.566 -17626.566 336.16368 336.16368 44146.107 44146.107 1990.6397 1990.6397 Loop time of 109.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.406 hours/ns, 9.136 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.14 | 109.14 | 109.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058912 | 0.058912 | 0.058912 | 0.0 | 0.05 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.24577 | 0.24577 | 0.24577 | 0.0 | 0.22 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360874.0 ave 360874 max 360874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360874 Ave neighs/atom = 90.218500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824405812824, Press = -1.40718073625528 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17452.8 -17452.8 -17626.566 -17626.566 336.16368 336.16368 44146.107 44146.107 1990.6397 1990.6397 37000 -17452.672 -17452.672 -17625.23 -17625.23 333.8244 333.8244 44219.568 44219.568 -934.98644 -934.98644 Loop time of 105.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.192 hours/ns, 9.515 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.81 | 104.81 | 104.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.22459 | 0.22459 | 0.22459 | 0.0 | 0.21 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361902.0 ave 361902 max 361902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361902 Ave neighs/atom = 90.475500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849146720018, Press = -2.94423948772001 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17452.672 -17452.672 -17625.23 -17625.23 333.8244 333.8244 44219.568 44219.568 -934.98644 -934.98644 38000 -17450.006 -17450.006 -17623.623 -17623.623 335.87399 335.87399 44249.197 44249.197 -2020.4968 -2020.4968 Loop time of 104.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.986 hours/ns, 9.583 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.08 | 104.08 | 104.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058987 | 0.058987 | 0.058987 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18724 | 0.18724 | 0.18724 | 0.0 | 0.18 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360406.0 ave 360406 max 360406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360406 Ave neighs/atom = 90.101500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921588850038, Press = -0.347458453950629 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17450.006 -17450.006 -17623.623 -17623.623 335.87399 335.87399 44249.197 44249.197 -2020.4968 -2020.4968 39000 -17452.156 -17452.156 -17623.476 -17623.476 331.43041 331.43041 44189.734 44189.734 434.73617 434.73617 Loop time of 94.7609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.322 hours/ns, 10.553 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.526 | 94.526 | 94.526 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041011 | 0.041011 | 0.041011 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.17557 | 0.17557 | 0.17557 | 0.0 | 0.19 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360266.0 ave 360266 max 360266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360266 Ave neighs/atom = 90.066500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944489023258, Press = 0.210487593738195 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17452.156 -17452.156 -17623.476 -17623.476 331.43041 331.43041 44189.734 44189.734 434.73617 434.73617 40000 -17454.297 -17454.297 -17627.089 -17627.089 334.27644 334.27644 44182.373 44182.373 432.89563 432.89563 Loop time of 98.6148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.393 hours/ns, 10.140 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.395 | 98.395 | 98.395 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038688 | 0.038688 | 0.038688 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.17 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361408.0 ave 361408 max 361408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361408 Ave neighs/atom = 90.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022796873989, Press = -1.19997413670262 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17454.297 -17454.297 -17627.089 -17627.089 334.27644 334.27644 44182.373 44182.373 432.89563 432.89563 41000 -17450.345 -17450.345 -17625.083 -17625.083 338.04271 338.04271 44197.646 44197.646 42.227307 42.227307 Loop time of 96.7958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.888 hours/ns, 10.331 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.564 | 96.564 | 96.564 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038331 | 0.038331 | 0.038331 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.17494 | 0.17494 | 0.17494 | 0.0 | 0.18 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361070.0 ave 361070 max 361070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361070 Ave neighs/atom = 90.267500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046972455208, Press = -1.06591243957256 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17450.345 -17450.345 -17625.083 -17625.083 338.04271 338.04271 44197.646 44197.646 42.227307 42.227307 42000 -17455.099 -17455.099 -17625.925 -17625.925 330.47436 330.47436 44199.222 44199.222 -154.53465 -154.53465 Loop time of 96.9149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.921 hours/ns, 10.318 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.655 | 96.655 | 96.655 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038119 | 0.038119 | 0.038119 | 0.0 | 0.04 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.20307 | 0.20307 | 0.20307 | 0.0 | 0.21 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360926.0 ave 360926 max 360926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360926 Ave neighs/atom = 90.231500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025641231802, Press = -0.974285334625782 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17455.099 -17455.099 -17625.925 -17625.925 330.47436 330.47436 44199.222 44199.222 -154.53465 -154.53465 43000 -17460.551 -17460.551 -17630.109 -17630.109 328.0196 328.0196 44195.062 44195.062 -529.57126 -529.57126 Loop time of 96.7415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.873 hours/ns, 10.337 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.52 | 96.52 | 96.52 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.17 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360688.0 ave 360688 max 360688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360688 Ave neighs/atom = 90.172000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028910023533, Press = -0.542920195672031 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17460.551 -17460.551 -17630.109 -17630.109 328.0196 328.0196 44195.062 44195.062 -529.57126 -529.57126 44000 -17452.216 -17452.21657.925 -17657.925 268.50113 268.50113 44091.076 44091.076 248.98435 248.98435 Loop time of 98.5361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.371 hours/ns, 10.149 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.316 | 98.316 | 98.316 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038009 | 0.038009 | 0.038009 | 0.0 | 0.04 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.17 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359324.0 ave 359324 max 359324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359324 Ave neighs/atom = 89.831000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87139134018, Press = 1.13979281142427 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17519.134 -17519.134 -17657.925 -17657.925 268.50113 268.50113 44091.076 44091.076 248.98435 248.98435 45000 -17515.225 -17515.225 -17655.751 -17655.751 271.85723 271.85723 44134.893 44134.893 -1242.7974 -1242.7974 Loop time of 91.0035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.279 hours/ns, 10.989 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.785 | 90.785 | 90.785 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037637 | 0.037637 | 0.037637 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.18 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358540.0 ave 358540 max 358540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358540 Ave neighs/atom = 89.635000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911675966151, Press = -1.44582443372 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17515.225 -17515.225 -17655.751 -17655.751 271.85723 271.85723 44134.893 44134.893 -1242.7974 -1242.7974 46000 -17515.285 -17515.285 -17655.068 -17655.068 270.41873 270.41873 44074.505 44074.505 1256.413 1256.413 Loop time of 91.1549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.321 hours/ns, 10.970 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.936 | 90.936 | 90.936 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037366 | 0.037366 | 0.037366 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.18 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358676.0 ave 358676 max 358676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358676 Ave neighs/atom = 89.669000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787387743212, Press = -0.442054058736099 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17489.293 -17489.293 -17643.915 -17643.915 299.12723 299.12723 44116.12 44116.12 1025.8174 1025.8174 47000 -17498.105 -17498.105 -17648.449 -17648.449 290.84918 290.84918 44064.674 44064.674 2613.471 2613.471 Loop time of 90.0576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.016 hours/ns, 11.104 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.839 | 89.839 | 89.839 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037179 | 0.037179 | 0.037179 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.18 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359782.0 ave 359782 max 359782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359782 Ave neighs/atom = 89.945500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812818646019, Press = 0.600493746670607 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17498.105 -17498.105 -17648.449 -17648.449 290.84918 290.84918 44064.674 44064.674 2613.471 2613.471 48000 -17495.846 -17495.846 -17646.161 -17646.161 290.79438 290.79438 44091.522 44091.522 1701.0295 1701.0295 Loop time of 87.5432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.318 hours/ns, 11.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.326 | 87.326 | 87.326 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036612 | 0.036612 | 0.036612 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.163 | 0.163 | 0.163 | 0.0 | 0.19 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360368.0 ave 360368 max 360368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360368 Ave neighs/atom = 90.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810874603416, Press = 1.35963563229985 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17495.846 -17495.846 -17646.161 -17646.161 290.79438 290.79438 44091.522 44091.522 1701.0295 1701.0295 49000 -17494.955 -17494.955 -17645.591 -17645.591 291.41557 291.41557 44134.866 44134.866 -46.221632 -46.221632 Loop time of 87.8972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.416 hours/ns, 11.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.684 | 87.684 | 87.684 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036404 | 0.036404 | 0.036404 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.15879 | 0.15879 | 0.15879 | 0.0 | 0.18 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360150.0 ave 360150 max 360150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360150 Ave neighs/atom = 90.037500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783366841222, Press = 1.2295949977248 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17494.955 -17494.955 -17645.591 -17645.591 291.41557 291.41557 44134.866 44134.866 -46.221632 -46.221632 50000 -17497.097 -17497.097 -17647.043 -17647.043 290.08156 290.08156 44151.315 44151.315 -743.23006 -743.23006 Loop time of 86.6403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.067 hours/ns, 11.542 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.426 | 86.426 | 86.426 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037276 | 0.037276 | 0.037276 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.15909 | 0.15909 | 0.15909 | 0.0 | 0.18 Other | | 0.01758 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359312.0 ave 359312 max 359312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359312 Ave neighs/atom = 89.828000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811942142376, Press = 0.466235912030239 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17497.097 -17497.097 -17647.043 -17647.043 290.08156 290.08156 44151.315 44151.315 -743.23006 -743.23006 51000 -17490.087 -17490.087 -17645.453 -17645.453 300.56611 300.56611 44150.068 44150.068 -513.67158 -513.67158 Loop time of 87.5289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.314 hours/ns, 11.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.314 | 87.314 | 87.314 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036722 | 0.036722 | 0.036722 | 0.0 | 0.04 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.16033 | 0.16033 | 0.16033 | 0.0 | 0.18 Other | | 0.01803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358414.0 ave 358414 max 358414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358414 Ave neighs/atom = 89.603500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858742228276, Press = -0.0388398980356994 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17490.087 -17490.087 -17645.453 -17645.453 300.56611 300.56611 44150.068 44150.068 -513.67158 -513.67158 52000 -17494.884 -17494.884 -17648.468 -17648.468 297.11727 297.11727 44132.797 44132.797 -104.00134 -104.00134 Loop time of 86.7829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.106 hours/ns, 11.523 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.57 | 86.57 | 86.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036549 | 0.036549 | 0.036549 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.18 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358758.0 ave 358758 max 358758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358758 Ave neighs/atom = 89.689500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879515886078, Press = 0.0220203924242091 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17494.884 -17494.884 -17648.468 -17648.468 297.11727 297.11727 44132.797 44132.797 -104.00134 -104.00134 53000 -17492.599 -17492.599 -17645.297 -17645.297 295.40411 295.40411 44132.727 44132.727 172.66352 172.66352 Loop time of 87.1003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.195 hours/ns, 11.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.887 | 86.887 | 86.887 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036599 | 0.036599 | 0.036599 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1591 | 0.1591 | 0.1591 | 0.0 | 0.18 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358832.0 ave 358832 max 358832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358832 Ave neighs/atom = 89.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932870101192, Press = -0.0355110306915754 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17492.599 -17492.599 -17645.297 -17645.297 295.40411 295.40411 44132.727 44132.727 172.66352 172.66352 54000 -17497.181 -17497.181 -17649.73 -17649.73 295.11536 295.11536 44109.457 44109.457 718.10421 718.10421 Loop time of 87.4978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.305 hours/ns, 11.429 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.284 | 87.284 | 87.284 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 0.04 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.18 Other | | 0.01773 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359304.0 ave 359304 max 359304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359304 Ave neighs/atom = 89.826000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936344649306, Press = 0.169181547569488 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17497.181 -17497.181 -17649.73 -17649.73 295.11536 295.11536 44109.457 44109.457 718.10421 718.10421 55000 -17495.944 -17495.944 -17647.722 -17647.722 293.62448 293.62448 44099.222 44099.222 1299.9373 1299.9373 Loop time of 86.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.166 hours/ns, 11.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.782 | 86.782 | 86.782 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036617 | 0.036617 | 0.036617 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.18 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359154.0 ave 359154 max 359154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359154 Ave neighs/atom = 89.788500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96827195918, Press = 0.309867118977641 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17495.944 -17495.944 -17647.722 -17647.722 293.62448 293.62448 44099.222 44099.222 1299.9373 1299.9373 56000 -17490.286 -17490.286 -17645.7 -17645.7 300.6589 300.6589 44118.547 44118.547 827.97478 827.97478 Loop time of 86.7976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.110 hours/ns, 11.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.585 | 86.585 | 86.585 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036396 | 0.036396 | 0.036396 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.18 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359710.0 ave 359710 max 359710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359710 Ave neighs/atom = 89.927500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995555802836, Press = 0.866182461514131 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17490.286 -17490.286 -17645.7 -17645.7 300.6589 300.6589 44118.547 44118.547 827.97478 827.97478 57000 -17497.079 -17497.079 -17646.402 -17646.402 288.87394 288.87394 44139.717 44139.717 -331.82175 -331.82175 Loop time of 86.8418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.123 hours/ns, 11.515 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.63 | 86.63 | 86.63 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036287 | 0.036287 | 0.036287 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.15812 | 0.15812 | 0.15812 | 0.0 | 0.18 Other | | 0.01755 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359336.0 ave 359336 max 359336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359336 Ave neighs/atom = 89.834000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029316746705, Press = 1.18264553313717 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17497.079 -17497.079 -17646.402 -17646.402 288.87394 288.87394 44139.717 44139.717 -331.82175 -331.82175 58000 -17497.189 -17497.189 -17648.065 -17648.065 291.88068 291.88068 44190.785 44190.785 -2642.6629 -2642.6629 Loop time of 87.4854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.301 hours/ns, 11.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.273 | 87.273 | 87.273 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036369 | 0.036369 | 0.036369 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.18 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359568.0 ave 359568 max 359568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359568 Ave neighs/atom = 89.892000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040539285852, Press = 0.652515940421161 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17497.189 -17497.189 -17648.065 -17648.065 291.88068 291.88068 44190.785 44190.785 -2642.6629 -2642.6629 59000 -17494.061 -17494.061 -17644.921 -17644.921 291.85028 291.85028 44190.088 44190.088 -2167.2922 -2167.2922 Loop time of 87.2106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.225 hours/ns, 11.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.996 | 86.996 | 86.996 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036727 | 0.036727 | 0.036727 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.15983 | 0.15983 | 0.15983 | 0.0 | 0.18 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358492.0 ave 358492 max 358492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358492 Ave neighs/atom = 89.623000 Neighbor list builds = 0 Dangerous builds = 0 44132.9918341515 LAMMPS calculation completed