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[求助]
greenkubo公式计算导热率时体系没有涨落
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greenkubo公式计算导热率时体系没有涨落 |
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unfix 1 compute KE all ke/atom compute PE all pe/atom compute V all stress/atom NULL virial compute J all heat/flux KE PE V variable Ns equal 10 variable Nc equal 200 variable Np equal ${Ns}*${Nc}*20 variable Np equal 10*${Nc}*20 variable Np equal 10*200*20 fix 3 all ave/correlate ${Ns} ${Nc} ${Np} c_J[1] c_J[2] c_J[3] type auto file hac.txt fix 3 all ave/correlate 10 ${Nc} ${Np} c_J[1] c_J[2] c_J[3] type auto file hac.txt fix 3 all ave/correlate 10 200 ${Np} c_J[1] c_J[2] c_J[3] type auto file hac.txt fix 3 all ave/correlate 10 200 40000 c_J[1] c_J[2] c_J[3] type auto file hac.txt timestep 0.01 variable M equal 200 variable N equal ${M}*${Np} variable N equal 200*${Np} variable N equal 200*40000 run ${N} run 8000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 1.15486 grid = 90 90 270 stencil order = 5 estimated absolute RMS force accuracy = 1.67538e-07 estimated relative force accuracy = 1.16349e-08 using double precision FFTs 3d grid and FFT values/proc = 147500 113400 Setting up Verlet run ... Unit style : metal Current step : 200046 Time step : 0.01 Per MPI rank memory allocation (min/avg/max) = 38.52 | 38.7 | 38.89 Mbytes Step Temp Press 200046 301.13981 7774.4738 200500 301.13981 7774.4738 201000 301.13981 7774.4738 201500 301.13981 7774.4738 202000 301.13981 7774.4738 202500 301.13981 7774.4738 203000 301.13981 7774.4738 203500 301.13981 7774.4738 204000 301.13981 7774.4738 204500 301.13981 7774.4738 205000 301.13981 7774.4738 205500 301.13981 7774.4738 206000 301.13981 7774.4738 206500 301.13981 7774.4738 207000 301.13981 7774.4738 207500 301.13981 7774.4738 |
2楼2018-08-09 09:34:23