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yangwenbin99

铜虫 (小有名气)

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虫号: 2058623
注册: 2012-10-13
专业: 机械摩擦学与表面技术

[求助] lammps错误指正

####### poly one layer property ###################
fix fSpaPolyStress_onelay gPoly ave/spatial 1 5000 5000 x 0.0 1.0 y 0.0 1.0 z 0.0 1.0 c_cStAtPoly[1] c_cStAtPoly[2] c_cStAtPoly[3] c_cStAtPoly[4] c_cStAtPoly[5] c_cStAtPoly[6] units reduced norm sample ave window 5 file Output_PolyStress_Zonelayer_Zdim.PushForce${vForce}_Shear${vShear}

variable vPolyOneLayStressXX equal (f_fSpaPolyStress_onelay[1][5]/v_vPolyVol)*v_vPolyAtNum
variable vPolyOneLayStressYY equal (f_fSpaPolyStress_onelay[1][6]/v_vPolyVol)*v_vPolyAtNum
variable vPolyOneLayStressZZ equal (f_fSpaPolyStress_onelay[1][7]/v_vPolyVol)*v_vPolyAtNum
variable vPolyOneLayStressXY equal (f_fSpaPolyStress_onelay[1][8]/v_vPolyVol)*v_vPolyAtNum
variable vPolyOneLayStressXZ equal (f_fSpaPolyStress_onelay[1][9]/v_vPolyVol)*v_vPolyAtNum
variable vPolyOneLayStressYZ equal (f_fSpaPolyStress_onelay[1][10]/v_vPolyVol)*v_vPolyAtNum

variable vShearRate equal v_vShear/v_vPolyLenZ  #1/picoseconds
variable vViscosity equal v_vPolyOneLayStressXZ/v_vShearRate #bars.picoseonds
variable vFriction equal v_vPolyOneLayStressXZ/v_vPolyOneLayStressZZ
fix fprint all print 5000 "${vStep} ${vFriction} ${vShearRate} ${vViscosity} ${vPolyOneLayStressXX} ${vPolyOneLayStressYY} ${vPolyOneLayStressZZ} ${vPolyOneLayStressXY} ${vPolyOneLayStressXZ} ${vPolyOneLayStressYZ}" screen no file Output_OneLayPoly.PushForce${vForce}_Shear${vShear}

#####################################################
dump dumpAllAtom all atom 10000 Output_DumpAllAtom.PushForce${vForce}_Shear${vShear}.lammpstrj

dump_modify dumpAllAtom append yes

run          2000000
运行这段时出现报警
#####################################################
dump dumpAllAtom all atom 10000 Output_DumpAllAtom.PushForce${vForce}_Shear${vShear}.lammpstrj
dump dumpAllAtom all atom 10000 Output_DumpAllAtom.PushForce0.0256385733_Shear${vShear}.lammpstrj
dump dumpAllAtom all atom 10000 Output_DumpAllAtom.PushForce0.0256385733_Shear0.1.lammpstrj

dump_modify dumpAllAtom append yes

run          2000000
WARNING: One or more atoms are time integrated more than once
Memory usage per processor = 10.7241 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000000 293.33568 -8684.8822 26.956317 -8550.2806 -4489.6865 43454.026
ERROR: Variable formula fix array is accessed out-of-range
如何改正，各位大仙帮忙

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