made DAMASK to work with gfortran:
-removed to long lines -restructured f2py modules and merged make_DAMASK2Python into setup processing -setup_code.py now sets library path in makefile and asks for compile switches for spectral code -substituted \ in format strings with $ restructured DAMASK_spectral: -more logical output and structure of code -better input for spectral debug parameters
This commit is contained in:
Martin Diehl
parent
b752becbea
commit
5ebeb96e85
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@ -52,7 +52,7 @@ program DAMASK_spectral
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use math
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use mesh, only: mesh_ipCenterOfGravity
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use CPFEM, only: CPFEM_general, CPFEM_initAll
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use FEsolving, only: restartWrite, restartReadSpectral, restartReadStep
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use FEsolving, only: restartWrite, restartReadStep
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use numerics, only: err_div_tol, err_stress_tolrel , rotation_tol,&
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itmax, memory_efficient, DAMASK_NumThreadsInt, divergence_correction, &
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fftw_planner_flag, fftw_timelimit
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@ -103,10 +103,10 @@ program DAMASK_spectral
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logical :: spectralPictureMode = .false. ! indicating 1 to 1 mapping of FP to microstructure
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! stress, stiffness and compliance average etc.
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real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, &
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real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av_lab, &
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defgradAim = math_I3, defgradAimOld= math_I3, defgradAimCorr= math_I3,&
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mask_stress, mask_defgrad, fDot, &
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pstress_av_load, defgradAim_lab ! quantities rotated to other coordinate system
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pstress_av_lab, defgradAim_lab ! quantities rotated to other coordinate system
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real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current = 0.0_pReal, s_prev, c_prev ! stiffness and compliance
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real(pReal), dimension(6) :: cstress ! cauchy stress
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real(pReal), dimension(6,6) :: dsde ! small strain stiffness
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@ -149,7 +149,7 @@ program DAMASK_spectral
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bc_init%deformation = zeroes; bc_init%stress = zeroes; bc_init%rotation = zeroes
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bc_init%timeIncrement = 0.0_pReal; bc_init%temperature = 300.0_pReal
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bc_init%steps = 0_pInt; bc_init%logscale = 0_pInt
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bc_init%outputfrequency = 1_pInt; bc_init%restartfrequency = 1_pInt
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bc_init%outputfrequency = 1_pInt; bc_init%restartfrequency = 0_pInt
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bc_init%maskDeformation = .false.; bc_init%maskStress = .false.
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bc_init%maskStressVector = .false.; bc_init%velGradApplied = .false.
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bc_init%followFormerTrajectory = .true.
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@ -242,7 +242,7 @@ program DAMASK_spectral
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case('f','freq','frequency','outputfreq') ! frequency of result writings
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bc(loadcase)%outputfrequency = IO_intValue(line,posLoadcase,j+1_pInt)
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case('r','restart','restartwrite') ! frequency of writing restart information
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bc(loadcase)%restartfrequency = IO_intValue(line,posLoadcase,j+1_pInt)
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bc(loadcase)%restartfrequency = max(0_pInt,IO_intValue(line,posLoadcase,j+1_pInt))
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case('guessreset','dropguessing')
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bc(loadcase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory
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case('euler') ! rotation of loadcase given in euler angles
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@ -367,27 +367,28 @@ program DAMASK_spectral
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if (.not. bc(loadcase)%followFormerTrajectory) print '(a)', 'drop guessing along trajectory'
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if (bc(loadcase)%velGradApplied) then
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do j = 1_pInt, 3_pInt
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if (any(bc(loadcase)%maskDeformation(j,1:3) == .true.) .and. &
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any(bc(loadcase)%maskDeformation(j,1:3) == .false.)) errorID = 32_pInt ! each row should be either fully or not at all defined
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if (any(bc(loadcase)%maskDeformation(j,1:3) .eqv. .true.) .and. &
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any(bc(loadcase)%maskDeformation(j,1:3) .eqv. .false.)) errorID = 32_pInt ! each row should be either fully or not at all defined
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enddo
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print '(a)','velocity gradient:'
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else
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print '(a)','deformation gradient rate:'
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endif
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print '(3(3(f12.6,x)/)\)', merge(math_transpose3x3(bc(loadcase)%deformation),&
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print '(3(3(f12.6,x)/)$)', merge(math_transpose3x3(bc(loadcase)%deformation),&
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reshape(spread(DAMASK_NaN,1,9),(/3,3/)),transpose(bc(loadcase)%maskDeformation))
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print '(a,/,3(3(f12.6,x)/)\)','stress / GPa:',1e-9*merge(math_transpose3x3(bc(loadcase)%stress),&
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print '(a,/,3(3(f12.6,x)/)$)','stress / GPa:',1e-9*merge(math_transpose3x3(bc(loadcase)%stress),&
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reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
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transpose(bc(loadcase)%maskStress))
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if (any(bc(loadcase)%rotation /= math_I3)) &
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print '(a,3(3(f12.6,x)/)\)','rotation of loadframe:',math_transpose3x3(bc(loadcase)%rotation)
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print '(a,3(3(f12.6,x)/)$)','rotation of loadframe:',math_transpose3x3(bc(loadcase)%rotation)
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print '(a,f12.6)','temperature:',bc(loadcase)%temperature
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print '(a,f12.6)','time: ',bc(loadcase)%timeIncrement
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print '(a,i5)','steps: ',bc(loadcase)%steps
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print '(a,i5)','output frequency: ',bc(loadcase)%outputfrequency
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print '(a,i5)','restart frequency: ',bc(loadcase)%restartfrequency
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if (any(bc(loadcase)%maskStress == bc(loadcase)%maskDeformation)) errorID = 31 ! exclusive or masking only
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if (any(bc(loadcase)%maskStress .eqv. bc(loadcase)%maskDeformation)) errorID = 31 ! exclusive or masking only
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if (any(bc(loadcase)%maskStress .and. transpose(bc(loadcase)%maskStress) .and. &
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reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/)))) &
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errorID = 38_pInt ! no rotation is allowed by stress BC
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@ -398,8 +399,6 @@ program DAMASK_spectral
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if (bc(loadcase)%timeIncrement < 0.0_pReal) errorID = 34_pInt ! negative time increment
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if (bc(loadcase)%steps < 1_pInt) errorID = 35_pInt ! non-positive increment count
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if (bc(loadcase)%outputfrequency < 1_pInt) errorID = 36_pInt ! non-positive result frequency
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if (bc(loadcase)%restartfrequency < 1_pInt) errorID = 39_pInt ! non-positive restart frequency
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if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string)
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enddo
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@ -455,9 +454,9 @@ program DAMASK_spectral
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!*************************************************************
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! Initialization Start
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!*************************************************************
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if(totalStepsCounter >= restartReadStep) then ! Do calculations (otherwise just forwarding)
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if (regrid==.true. ) then ! 'DeInitialize' the values changing in case of regridding
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if(totalStepsCounter == restartReadStep) then ! Initialize values
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if (regrid .eqv. .true. ) then ! 'DeInitialize' the values changing in case of regridding
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regrid = .false.
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call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))
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if(debugDivergence) call dfftw_destroy_plan(fftw_plan(3))
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@ -470,7 +469,6 @@ program DAMASK_spectral
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!ToDo: here we have to create the new geometry and assign the values from the previous step
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endif
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if(totalStepsCounter == restartReadStep) then ! Initialize values
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guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step
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allocate (defgrad ( res(1),res(2),res(3),3,3)); defgrad = 0.0_pReal
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allocate (defgradold ( res(1),res(2),res(3),3,3)); defgradold = 0.0_pReal
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@ -516,16 +514,15 @@ program DAMASK_spectral
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defgradAimOld = defgradAim
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guessmode=0.0_pInt
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endif
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ielem = 0_pInt
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
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ielem = ielem + 1_pInt
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coordinates(1:3,i,j,k) = mesh_ipCenterOfGravity(1:3,1,ielem) ! set to initial coordinates ToDo: SHOULD BE UPDATED TO CURRENT POSITION IN FUTURE REVISIONS!!! But do we know them? I don't think so. Otherwise we don't need geometry reconstruction
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call CPFEM_general(2_pInt,coordinates(1:3,i,j,k),math_I3,math_I3,temperature(i,j,k),0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF)
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call CPFEM_general(2_pInt,coordinates(1:3,i,j,k),math_I3,math_I3,temperature(i,j,k),&
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0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF)
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c_current = c_current + dPdF
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enddo; enddo; enddo
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c0_reference = c_current * wgt ! linear reference material stiffness
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c_prev = math_rotate_forward3x3x3x3(c0_reference,bc(loadcase)%rotation) ! rotate_forward: lab -> load system
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if (debugGeneral) then
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!$OMP CRITICAL (write2out)
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@ -546,7 +543,7 @@ program DAMASK_spectral
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xi(2,i,j,k) = real(k_s(2), pReal)/geomdimension(2)
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xi(1,i,j,k) = real(k_s(1), pReal)/geomdimension(1)
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enddo; enddo; enddo
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! remove highest frequencies for calculation of divergence (CAREFUL, they will be used for pre calculatet gamma operator!)
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!remove highest frequencies for calculation of divergence (CAREFULL, they will be used for pre calculatet gamma operator!)
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do k = 1_pInt ,res(3); do j = 1_pInt ,res(2); do i = 1_pInt,res(1)/2_pInt + 1_pInt
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if(k==res(3)/2_pInt+1_pInt) xi(3,i,j,k)= 0.0_pReal
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if(j==res(2)/2_pInt+1_pInt) xi(2,i,j,k)= 0.0_pReal
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@ -574,6 +571,16 @@ program DAMASK_spectral
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enddo; enddo; enddo
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endif
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if (divergence_correction) then
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if (res(3) == 1_pInt) then
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correctionFactor = minval(geomdimension(1:2))*wgt**(-1.0_pReal/4.0_pReal) ! 2D case, ToDo: correct?
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else
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correctionFactor = minval(geomdimension(1:3))*wgt**(-1.0_pReal/4.0_pReal) ! multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency
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endif
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else
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correctionFactor = 1.0_pReal
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endif
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! write header of output file
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!$OMP CRITICAL (write2out)
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open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())&
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@ -600,12 +607,10 @@ program DAMASK_spectral
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! Initialization End
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!*************************************************************
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if (mod(step - 1_pInt,bc(loadcase)%restartFrequency)==0_pInt) then ! at frequency of writing restart information
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restartWrite = .true. ! setting restart parameter for FEsolving (first call to CPFEM_general will write ToDo: true?)
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else
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restartWrite = .false.
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endif
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if(totalStepsCounter >= restartReadStep) then ! Do calculations (otherwise just forwarding)
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if(bc(loadcase)%restartFrequency>0_pInt) &
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restartWrite = ( mod(step - 1_pInt,bc(loadcase)%restartFrequency)==0_pInt) ! at frequency of writing restart information
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! setting restart parameter for FEsolving (first call to CPFEM_general will write ToDo: true?)
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if (bc(loadcase)%velGradApplied) & ! calculate fDot from given L and current F
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fDot = math_mul33x33(bc(loadcase)%deformation, defgradAim)
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@ -646,6 +651,7 @@ program DAMASK_spectral
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iter = 0_pInt
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err_div = 2.0_pReal * err_div_tol ! go into loop
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c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness from former step
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if(size_reduced > 0_pInt) then ! calculate compliance in case stress BC is applied
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c_prev99 = math_Plain3333to99(c_prev)
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k = 0_pInt ! build reduced stiffness
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@ -674,7 +680,7 @@ program DAMASK_spectral
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s_prev = (math_Plain99to3333(s_prev99))
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endif
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!$OMP CRITICAL (write2out)
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print '(a)', '#############################################################'
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print '(A,I5.5,A,es12.6)', 'Increment ', totalStepsCounter, ' Time ',time
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if (restartWrite ) then
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@ -684,7 +690,7 @@ program DAMASK_spectral
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close (777)
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endif
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endif
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!$OMP END CRITICAL (write2out)
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!*************************************************************
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! convergence loop
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do while(iter < itmax .and. &
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@ -692,24 +698,20 @@ program DAMASK_spectral
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err_stress > err_stress_tol))
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iter = iter + 1_pInt
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!*************************************************************
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print '(a)', ''
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print '(a)', '============================================================='
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print '(5(a,i5.5))', 'Loadcase ',loadcase,' Step ',step,'/',bc(loadcase)%steps,'@Iteration ',iter,'/',itmax
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do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
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defgrad_av(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt
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defgrad_av_lab(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt
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enddo; enddo
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!$OMP CRITICAL (write2out)
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print '(a,/,3(3(f12.7,x)/)\)', 'deformation gradient:',math_transpose3x3(defgrad_av)
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print '(l)', restartWrite
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print '(a,/,3(3(f12.7,x)/)$)', 'deformation gradient:',&
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math_transpose3x3(math_rotate_forward3x3(defgrad_av_lab,bc(loadcase)%rotation))
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print '(a)', ''
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print '(a)', '... update stress field P(F) ................................'
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!$OMP END CRITICAL (write2out)
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defgradDetMax = -huge(1.0_pReal)
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defgradDetMin = +huge(1.0_pReal)
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ielem = 0_pInt
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
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defgradDet = math_det3x3(defgrad(i,j,k,1:3,1:3))
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defgradDetMax = max(defgradDetMax,defgradDet)
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defgradDetMin = min(defgradDetMin,defgradDet)
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ielem = ielem + 1_pInt
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call CPFEM_general(3_pInt,& ! collect cycle
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coordinates(1:3,i,j,k), defgradold(i,j,k,1:3,1:3), defgrad(i,j,k,1:3,1:3),&
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@ -717,9 +719,6 @@ program DAMASK_spectral
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cstress,dsde, pstress, dPdF)
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enddo; enddo; enddo
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print '(a,x,es10.4)' , 'max determinant of deformation:', defgradDetMax
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print '(a,x,es10.4)' , 'min determinant of deformation:', defgradDetMin
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workfft = 0.0_pReal ! needed because of the padding for FFTW
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c_current = 0.0_pReal
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ielem = 0_pInt
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@ -731,43 +730,24 @@ program DAMASK_spectral
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temperature(i,j,k),timeinc,ielem,1_pInt,&
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cstress,dsde, pstress,dPdF)
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CPFEM_mode = 2_pInt
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workfft(i,j,k,1:3,1:3) = pstress ! build up average P-K stress
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c_current = c_current + dPdF
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enddo; enddo; enddo
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restartWrite = .false. ! ToDo: don't know if we need it. Depends on how CPFEM_general is writing results
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do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
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pstress_av(m,n) = sum(workfft(1:res(1),1:res(2),1:res(3),m,n)) * wgt
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pstress_av_lab(m,n) = sum(workfft(1:res(1),1:res(2),1:res(3),m,n)) * wgt
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enddo; enddo
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!$OMP CRITICAL (write2out)
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print '(a,/,3(3(f12.7,x)/)\)', 'Piola-Kirchhoff stress / MPa: ',math_transpose3x3(pstress_av)/1.e6
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err_stress_tol = 0.0_pReal
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pstress_av_load = math_rotate_forward3x3(pstress_av,bc(loadcase)%rotation)
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if(size_reduced > 0_pInt) then ! calculate stress BC if applied
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err_stress = maxval(abs(mask_stress * (pstress_av_load - bc(loadcase)%stress))) ! maximum deviaton (tensor norm not applicable)
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err_stress_tol = maxval(abs(mask_defgrad * pstress_av_load)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
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print '(a)', ''
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print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', ', err_stress/err_stress_tol
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print '(a)', '... correcting deformation gradient to fulfill BCs ..........'
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defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av_load - bc(loadcase)%stress))) ! residual on given stress components
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defgradAim = defgradAim + defgradAimCorr
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print '(a,/,3(3(f12.7,x)/)\)', 'new deformation aim: ',&
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math_transpose3x3(math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation))
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print '(a,x,es10.4)' , 'with determinant: ', math_det3x3(defgradAim)
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endif
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print '(a)', ''
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print '(a)', '... calculating equilibrium with spectral method ............'
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!$OMP END CRITICAL (write2out)
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call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress
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p_hat_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(workfft(1,1,1,1:3,1:3),& ! L_2 norm of average stress in fourier space,
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math_transpose3x3(workfft(1,1,1,1:3,1:3)))))) ! ignore imaginary part as it is always zero for real only input))
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err_div = 0.0_pReal
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err_div_max = 0.0_pReal
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err_div_max = 0.0_pReal ! only if if(debugDivergence) == .true. of importace
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)/2_pInt+1_pInt
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err_div = err_div + sqrt(sum((& ! avg of L_2 norm of div(stress) in fourier space (Suquet small strain)
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math_mul33x3_complex(workfft(i*2_pInt-1_pInt,j,k,1:3,1:3) + &
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@ -781,17 +761,9 @@ program DAMASK_spectral
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xi(1:3,i,j,k))&
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)**2.0_pReal))))
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enddo; enddo; enddo
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if (divergence_correction) then
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if (res(3) == 1_pInt) then
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correctionFactor = minval(geomdimension(1:2))*wgt**(-1.0_pReal/4.0_pReal) ! 2D case, ToDo: correct? PE: Do we need this in the loop or can be pre-calculated?
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else
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correctionFactor = minval(geomdimension(1:3))*wgt**(-1.0_pReal/4.0_pReal) ! multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency
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endif
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else
|
||||
correctionFactor = 1.0_pReal
|
||||
endif
|
||||
|
||||
err_div = err_div*wgt/p_hat_avg*correctionFactor ! weighting by points and average stress and multiplying with correction factor
|
||||
err_div_max = err_div_max/p_hat_avg*correctionFactor ! weighting by average stress and multiplying with correction factor
|
||||
err_div_max = err_div_max/p_hat_avg*correctionFactor ! weighting by average stress and multiplying with correction factor, only if if(debugDivergence) == .true. of importace
|
||||
|
||||
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res(1)/2_pInt+1_pInt
|
||||
|
|
@ -825,6 +797,8 @@ program DAMASK_spectral
|
|||
workfft(i*2_pInt ,j,k,1:3,1:3) = aimag(temp33_Complex)
|
||||
enddo; enddo; enddo
|
||||
endif
|
||||
|
||||
! calculate additional divergence criteria and report -------------
|
||||
if(debugDivergence) then
|
||||
divergence = 0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)/2_pInt+1_pInt
|
||||
|
|
@ -845,27 +819,11 @@ program DAMASK_spectral
|
|||
err_real_div_avg = err_real_div_avg + sqrt(sum((divergence(i,j,k,1:3))**2.0_pReal)) ! avg of L_2 norm of div(stress) in fourier space (Suquet small strain)
|
||||
err_real_div_max = max(err_real_div_max,abs(sqrt(sum((divergence(i,j,k,1:3))**2.0_pReal)))) ! maximum of L two norm of div(stress) in fourier space (Suquet large strain)
|
||||
enddo; enddo; enddo
|
||||
p_real_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(pstress_av,& ! L_2 norm of average stress in fourier space,
|
||||
math_transpose3x3(pstress_av))))) ! ignore imaginary part as it is always zero for real only input))
|
||||
p_real_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(pstress_av_lab,& ! L_2 norm of average stress in real space,
|
||||
math_transpose3x3(pstress_av_lab))))) ! ignore imaginary part as it is always zero for real only input))
|
||||
err_real_div_avg = err_real_div_avg*wgt/p_real_avg
|
||||
err_real_div_max = err_real_div_max/p_real_avg
|
||||
endif
|
||||
|
||||
! average strain
|
||||
workfft(1,1,1,1:3,1:3) = defgrad_av - math_I3 ! zero frequency (real part)
|
||||
workfft(2,1,1,1:3,1:3) = 0.0_pReal ! zero frequency (imaginary part)
|
||||
|
||||
call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft)
|
||||
defgrad = defgrad + workfft(1:res(1),:,:,:,:)*wgt
|
||||
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
|
||||
defgrad_av(m,n) = sum(defgrad(:,:,:,m,n))*wgt
|
||||
enddo; enddo
|
||||
defgradAim_lab = math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation)
|
||||
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
|
||||
defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + (defgradAim_lab(m,n) - defgrad_av(m,n)) ! anticipated target minus current state
|
||||
enddo; enddo
|
||||
!$OMP CRITICAL (write2out)
|
||||
if(debugDivergence) then
|
||||
print '(a,es10.4,a,f6.2)', 'error divergence FT avg = ',err_div, ', ', err_div/err_div_tol
|
||||
print '(a,es10.4)', 'error divergence FT max = ',err_div_max
|
||||
print '(a,es10.4)', 'error divergence Real avg = ',err_real_div_avg
|
||||
|
|
@ -873,12 +831,63 @@ program DAMASK_spectral
|
|||
else
|
||||
print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', ', err_div/err_div_tol
|
||||
endif
|
||||
!$OMP END CRITICAL (write2out)
|
||||
! --------------------------
|
||||
|
||||
workfft(1,1,1,1:3,1:3) = defgrad_av_lab - math_I3 ! assign zero frequency (real part) with average displacement gradient
|
||||
workfft(2,1,1,1:3,1:3) = 0.0_pReal ! zero frequency (imaginary part)
|
||||
|
||||
call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft) ! backtransformation of fluct deformation gradient
|
||||
|
||||
defgrad = defgrad + workfft(1:res(1),1:res(2),1:res(3),1:3,1:3)*wgt ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization
|
||||
|
||||
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
|
||||
defgrad_av_lab(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n))*wgt ! ToDo: check whether this needs recalculation or is equivalent to former defgrad_av
|
||||
enddo; enddo
|
||||
|
||||
|
||||
! stress boundary condition check -------------
|
||||
pstress_av = math_rotate_forward3x3(pstress_av_lab,bc(loadcase)%rotation)
|
||||
print '(a,/,3(3(f12.7,x)/)$)', 'Piola-Kirchhoff stress / MPa: ',math_transpose3x3(pstress_av)/1.e6
|
||||
|
||||
if(size_reduced > 0_pInt) then ! calculate stress BC if applied
|
||||
err_stress = maxval(abs(mask_stress * (pstress_av - bc(loadcase)%stress))) ! maximum deviaton (tensor norm not applicable)
|
||||
err_stress_tol = maxval(abs(mask_defgrad * pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
|
||||
print '(a)', ''
|
||||
print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', ', err_stress/err_stress_tol
|
||||
print '(a)', '... correcting deformation gradient to fulfill BCs ..........'
|
||||
defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components
|
||||
defgradAim = defgradAim + defgradAimCorr
|
||||
print '(a,/,3(3(f12.7,x)/)$)', 'new deformation aim: ', math_transpose3x3(defgradAim)
|
||||
print '(a,x,es10.4)' , 'with determinant: ', math_det3x3(defgradAim)
|
||||
else
|
||||
err_stress_tol = 0.0_pReal
|
||||
endif
|
||||
! ------------------------------
|
||||
|
||||
! homogeneous correction towards avg deformation gradient -------------
|
||||
defgradAim_lab = math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation) ! boundary conditions from load frame into lab (Fourier) frame
|
||||
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
|
||||
defgrad(1:res(1),1:res(2),1:res(3),m,n) = &
|
||||
defgrad(1:res(1),1:res(2),1:res(3),m,n) + (defgradAim_lab(m,n) - defgrad_av_lab(m,n)) ! anticipated target minus current state
|
||||
enddo; enddo
|
||||
! ------------------------------
|
||||
|
||||
! bounds of det(F) -------------
|
||||
defgradDetMax = -huge(1.0_pReal)
|
||||
defgradDetMin = +huge(1.0_pReal)
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
defgradDet = math_det3x3(defgrad(i,j,k,1:3,1:3))
|
||||
defgradDetMax = max(defgradDetMax,defgradDet)
|
||||
defgradDetMin = min(defgradDetMin,defgradDet)
|
||||
enddo; enddo; enddo
|
||||
|
||||
print '(a,x,es10.4)' , 'max determinant of deformation:', defgradDetMax
|
||||
print '(a,x,es10.4)' , 'min determinant of deformation:', defgradDetMin
|
||||
|
||||
! ------------------------------
|
||||
|
||||
enddo ! end looping when convergency is achieved
|
||||
|
||||
c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness for next step
|
||||
!ToDo: Incfluence for next loadcase
|
||||
!$OMP CRITICAL (write2out)
|
||||
print '(a)', ''
|
||||
print '(a)', '============================================================='
|
||||
|
|
@ -894,7 +903,7 @@ program DAMASK_spectral
|
|||
write(538), materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file
|
||||
endif
|
||||
!$OMP END CRITICAL (write2out)
|
||||
endif
|
||||
endif ! end calculation/forwarding
|
||||
enddo ! end looping over steps in current loadcase
|
||||
deallocate(c_reduced)
|
||||
deallocate(s_reduced)
|
||||
|
|
@ -902,7 +911,8 @@ program DAMASK_spectral
|
|||
!$OMP CRITICAL (write2out)
|
||||
print '(a)', ''
|
||||
print '(a)', '#############################################################'
|
||||
print '(a,i5.5,a,i5.5,a)', 'of ', totalStepsCounter - restartReadStep + 1_pInt, ' calculated steps, ', notConvergedCounter, ' steps did not converge!'
|
||||
print '(a,i5.5,a,i5.5,a)', 'of ', totalStepsCounter - restartReadStep + 1_pInt, ' calculated steps, ',&
|
||||
notConvergedCounter, ' steps did not converge!'
|
||||
!$OMP END CRITICAL (write2out)
|
||||
close(538)
|
||||
call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))
|
||||
|
|
|
|||
|
|
@ -67,23 +67,17 @@
|
|||
if(64 < iachar(commandLine(i:i)) .and. iachar(commandLine(i:i)) < 91) &
|
||||
commandLine(i:i) = achar(iachar(commandLine(i:i))+32) ! make lowercase
|
||||
enddo
|
||||
start = index(commandLine,'-r ',.true.) + 3_pInt ! search for '-r' and jump forward to given name
|
||||
if (index(commandLine,'--restart ',.true.)>0) then ! if '--restart' is found, use that (contains '-r')
|
||||
start = index(commandLine,'--restart ',.true.) + 10_pInt
|
||||
if (index(commandLine,'-r ',.true.)>0) & ! look for -r
|
||||
start = index(commandLine,'-r ',.true.) + 3_pInt ! set to position after trailing space
|
||||
if (index(commandLine,'--restart ',.true.)>0) & ! look for --restart
|
||||
start = index(commandLine,'--restart ',.true.) + 10_pInt ! set to position after trailing space
|
||||
|
||||
if(start /= 0_pInt) then ! found something
|
||||
length = verify(commandLine(start:len(commandLine)),'0123456789',.false.) ! where is first non number after argument?
|
||||
read(commandLine(start:start+length),'(I12)') restartReadStep ! read argument
|
||||
restartRead = max(0_pInt,restartReadStep) > 0_pInt
|
||||
if(restartReadStep < 0_pInt) call IO_warning(warning_ID=34_pInt)
|
||||
endif
|
||||
length = index(commandLine(start:len(commandLine)),' ',.false.)
|
||||
if(start /= 3_pInt) then ! found at least -r
|
||||
read(commandLine(start:start+length),'(I12)') restartReadStep
|
||||
endif
|
||||
if (restartReadStep > 0_pInt) then
|
||||
restartRead = .true.
|
||||
restartWrite = .true.
|
||||
endif
|
||||
if (restartReadStep == 0_pInt) then
|
||||
restartRead = .false.
|
||||
restartWrite = .false.
|
||||
endif
|
||||
if(restartReadStep < 0_pInt) call IO_error(error_ID=47)
|
||||
else
|
||||
rewind(fileunit)
|
||||
do
|
||||
|
|
@ -142,7 +136,7 @@
|
|||
endif
|
||||
enddo
|
||||
elseif (FEsolver == 'Spectral') then
|
||||
restartReadSpectral = .true.
|
||||
!do nothing
|
||||
else
|
||||
call IO_error(106) ! cannot open file for old job info
|
||||
endif
|
||||
|
|
|
|||
|
|
@ -1166,8 +1166,6 @@ endfunction
|
|||
msg = 'incomplete information in spectral mesh header'
|
||||
case (46)
|
||||
msg = 'not a rotation defined for loadcase rotation'
|
||||
case (47)
|
||||
msg = 'invalid restart increment given'
|
||||
case (50)
|
||||
msg = 'writing constitutive output description'
|
||||
case (100)
|
||||
|
|
@ -1416,6 +1414,8 @@ endfunction
|
|||
select case (warning_ID)
|
||||
case (33_pInt)
|
||||
msg = 'cannot guess along trajectory for first step of first loadcase'
|
||||
case (34)
|
||||
msg = 'invalid restart increment given'
|
||||
case (47_pInt)
|
||||
msg = 'No valid parameter for FFTW given, using FFTW_PATIENT'
|
||||
case (101_pInt)
|
||||
|
|
|
|||
|
|
@ -1057,7 +1057,8 @@ if(constitutive_dislotwin_sbVelocity(myInstance) /= 0.0_pReal) then
|
|||
|
||||
!* Stress ratios
|
||||
StressRatio_p = (abs(tau_sb(j))/constitutive_dislotwin_sbResistance(myInstance))**constitutive_dislotwin_p(myInstance)
|
||||
StressRatio_pminus1 = (abs(tau_sb(j))/constitutive_dislotwin_sbResistance(myInstance))**(constitutive_dislotwin_p(myInstance)-1.0_pReal)
|
||||
StressRatio_pminus1 = (abs(tau_sb(j))/constitutive_dislotwin_sbResistance(myInstance))&
|
||||
**(constitutive_dislotwin_p(myInstance)-1.0_pReal)
|
||||
!* Boltzmann ratio
|
||||
BoltzmannRatio = constitutive_dislotwin_QedgePerSlipSystem(f,myInstance)/(kB*Temperature)
|
||||
!* Initial shear rates
|
||||
|
|
@ -1463,7 +1464,8 @@ do o = 1,phase_Noutput(material_phase(g,ip,el))
|
|||
tau = dot_product(Tstar_v,constitutive_dislotwin_sbSv(1:6,j,g,ip,el))
|
||||
!* Stress ratios
|
||||
StressRatio_p = (abs(tau)/constitutive_dislotwin_sbResistance(myInstance))**constitutive_dislotwin_p(myInstance)
|
||||
StressRatio_pminus1 = (abs(tau)/constitutive_dislotwin_sbResistance(myInstance))**(constitutive_dislotwin_p(myInstance)-1.0_pReal)
|
||||
StressRatio_pminus1 = (abs(tau)/constitutive_dislotwin_sbResistance(myInstance))&
|
||||
**(constitutive_dislotwin_p(myInstance)-1.0_pReal)
|
||||
!* Boltzmann ratio
|
||||
BoltzmannRatio = constitutive_dislotwin_QedgePerSlipSystem(f,myInstance)/(kB*Temperature)
|
||||
!* Initial shear rates
|
||||
|
|
|
|||
|
|
@ -3065,7 +3065,8 @@ logical error
|
|||
! --- UPDATE SOME ADDITIONAL VARIABLES THAT ARE NEEDED FOR NONLOCAL MATERIAL ---
|
||||
! --- we use crystallite_orientation from above, so need a seperate loop
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(myPhase,myInstance,myStructure,neighboring_e,neighboring_i,neighboringPhase,neighboringInstance,neighboringStructure)
|
||||
!$OMP PARALLEL DO PRIVATE(myPhase,myInstance,myStructure,neighboring_e,neighboring_i,neighboringPhase,&
|
||||
!$OMP neighboringInstance,neighboringStructure)
|
||||
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
||||
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
||||
myPhase = material_phase(1,i,e) ! get my phase
|
||||
|
|
|
|||
|
|
@ -115,7 +115,7 @@ subroutine debug_init()
|
|||
select case(tag)
|
||||
case ('element','e','el')
|
||||
debug_e = IO_intValue(line,positions,2)
|
||||
case ('itegrationpoint','i','ip')
|
||||
case ('integrationpoint','i','ip')
|
||||
debug_i = IO_intValue(line,positions,2)
|
||||
case ('grain','g','gr')
|
||||
debug_g = IO_intValue(line,positions,2)
|
||||
|
|
@ -123,12 +123,15 @@ subroutine debug_init()
|
|||
debug_selectiveDebugger = IO_intValue(line,positions,2) > 0_pInt
|
||||
case ('verbosity')
|
||||
debug_verbosity = IO_intValue(line,positions,2)
|
||||
case ('(generaldebugspectral)') ! use bitwise logical and, continue with +8_pInt
|
||||
if(IO_intValue(line,positions,2)) spectral_debug_verbosity = spectral_debug_verbosity + 1_pInt
|
||||
case ('(divergencedebugspectral)')
|
||||
if(IO_intValue(line,positions,2)) spectral_debug_verbosity = spectral_debug_verbosity + 2_pInt
|
||||
case ('(restartdebugspectral)')
|
||||
if(IO_intValue(line,positions,2)) spectral_debug_verbosity = spectral_debug_verbosity + 4_pInt
|
||||
case ('(spectral)')
|
||||
select case(IO_lc(IO_stringValue(line,positions,2)))
|
||||
case('general')
|
||||
spectral_debug_verbosity = ior(spectral_debug_verbosity, 1)
|
||||
case('divergence')
|
||||
spectral_debug_verbosity = ior(spectral_debug_verbosity, 2)
|
||||
case('restart')
|
||||
spectral_debug_verbosity = ior(spectral_debug_verbosity, 4)
|
||||
endselect
|
||||
endselect
|
||||
enddo
|
||||
100 close(fileunit)
|
||||
|
|
|
|||
|
|
@ -25,10 +25,13 @@
|
|||
# PORTABLE = TRUE (FALSE): decision, if executable is optimized for the machine on which it was built.
|
||||
# OPTIMIZATION = DEFENSIVE (OFF,AGGRESSIVE,ULTRA): Optimization mode: O2, O0, O3 + further options for most files, 03 + further options for all files
|
||||
# OPENMP = TRUE (FALSE): OpenMP multiprocessor support
|
||||
# ACMLPATH =/opt/acml4.4.0/ifort64/lib (...) Path to ACML Library, choose according to your system
|
||||
# ACMLPATH =/opt/acml4.4.0/ifort64_mp/lib (...) Path to ACML Library with multicore support, choose according to your system
|
||||
# FFTWOPTIONS =./../lib/libfftw3.a include/libfftw3_threads.a -lpthread (...) Path to FFTW library files with Linux threads (multicore) support
|
||||
# FFTWOPTIONS =./../lib/libfftw3.a (...) Path to FFTW library files without Linux threads (multicore) support
|
||||
# FFTWPATH =TAKE_FFTW_PATH, will be adjusted by setup_code.py
|
||||
# ACMLROOT =TAKE_ACLM_ROOT, will be adjusted by setup_code.py
|
||||
# ACMLPATH =$(ACMLROOT)/"compilerdir"/lib (...) Path to ACML Library, choose according to your system
|
||||
# ACMLPATH =$(ACMLROOT/"compilerdir"_mp/lib (...) Path to ACML Library with multicore support, choose according to your system
|
||||
# "compilerdir" is "intel64" for ifort
|
||||
# FFTWOPTIONS =$(FFTWPATH)/libfftw3.a $(FFTWPATH)/libfftw3_threads.a -lpthread (...) Path to FFTW library files with Linux threads (multicore) support
|
||||
# FFTWOPTIONS =$(FFTWPATH)/libfftw3.a (...) Path to FFTW library files without Linux threads (multicore) support
|
||||
# FFTWOPTIONS is different for single and double precision. Choose the options to use OpenMP instead of pthreads support or change the directory
|
||||
# PREFIX: specify an arbitrary prefix
|
||||
# SUFFIX: specify an arbitrary suffix
|
||||
|
|
@ -38,17 +41,29 @@
|
|||
# information on http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/
|
||||
# check if an array index is too small (<1) or too large!
|
||||
DEBUG1 =-check bounds -g
|
||||
|
||||
#will cause a lot of warnings because we create a bunch of temporary arrays
|
||||
DEBUG2 =-check arg_temp_created
|
||||
|
||||
#check from time to time
|
||||
DEBUG3 =-fp-stack-check -g -traceback -gen-interfaces -warn interfaces
|
||||
|
||||
#should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Problably it helps also to unlimit other limits
|
||||
DEBUG4 =-heap-arrays
|
||||
|
||||
#checks for standard
|
||||
DEBUG5 =stand std03/std95
|
||||
|
||||
#SUFFIX =$(DEBUG1) $(DEBUG2) $(DEBUG3)
|
||||
########################################################################################
|
||||
|
||||
#default values below will be set by setup_code.py
|
||||
#FFTWPATH =../lib
|
||||
#ACMLROOT =/opt/acml4.4.0
|
||||
|
||||
FFTWPATH =/nethome/m.diehl/DAMASK/lib
|
||||
ACMLROOT =/opt/acml4.4.0
|
||||
|
||||
ifndef F90
|
||||
F90 =ifort
|
||||
endif
|
||||
|
|
@ -75,34 +90,35 @@ ifndef OPENMP
|
|||
OPENMP=ON
|
||||
endif
|
||||
|
||||
# setting defaults in case of multicore support
|
||||
ifeq ($(OPENMP),ON)
|
||||
OPENMP_FLAG_ifort =-openmp -openmp-report0 -parallel
|
||||
OPENMP_FLAG_gfortran =-fopenmp
|
||||
ifndef ACMLPATH
|
||||
ACMLPATH =/opt/acml4.4.0/ifort64_mp/lib
|
||||
ACMLPATH =$(ACMLROOT)/$(F90)64_mp/lib
|
||||
endif
|
||||
ifndef FFTWOPTIONS
|
||||
ifeq ($(PRECISION),single)
|
||||
FFTWOPTIONS =./../lib/libfftw3f_threads.a ./../lib/libfftw3f.a -lpthread
|
||||
FFTWOPTIONS =$(FFTWPATH)/libfftw3f_threads.a $(FFTWPATH)/libfftw3f.a -lpthread
|
||||
else
|
||||
FFTWOPTIONS =./../lib/libfftw3_threads.a ./../lib/libfftw3.a -lpthread
|
||||
FFTWOPTIONS =$(FFTWPATH)/libfftw3_threads.a $(FFTWPATH)/libfftw3.a -lpthread
|
||||
endif
|
||||
endif
|
||||
BLAS_ifort =-L $(ACMLPATH) -lacml_mp
|
||||
BLAS_gfortran =
|
||||
BLAS=-L $(ACMLPATH) -lacml_mp
|
||||
|
||||
#setting defaults in case of single core compilation
|
||||
else
|
||||
ifndef ACMLPATH
|
||||
ACMLPATH =/opt/acml4.4.0/ifort64/lib
|
||||
ACMLPATH=$(ACMLROOT)/$(F90)64/lib
|
||||
endif
|
||||
ifndef FFTWOPTIONS
|
||||
ifeq ($(PRECISION),single)
|
||||
FFTWOPTIONS =./../lib/libfftw3f.a
|
||||
FFTWOPTIONS =$(FFTWPATH)/libfftw3f.a
|
||||
else
|
||||
FFTWOPTIONS =./../lib/libfftw3.a
|
||||
FFTWOPTIONS =$(FFTWPATH)/libfftw3.a
|
||||
endif
|
||||
endif
|
||||
BLAS_ifort =-L $(ACMLPATH) -lacml
|
||||
BLAS_gfortran =
|
||||
BLAS=-L $(ACMLPATH) -lacml
|
||||
endif
|
||||
|
||||
|
||||
|
|
@ -114,7 +130,7 @@ OPTIMIZATION_AGGRESSIVE_ifort =-O3 $(PORTABLE_SWITCH) -ip -static -fp-model fast
|
|||
OPTIMIZATION_AGGRESSIVE_gfortran =-O3 $(PORTABLE_SWITCH) -march=opteron -ffast-math -funroll-loops -ftree-vectorize -ftree-loop-linear
|
||||
|
||||
COMPILE_OPTIONS_ifort =-fpp -diag-disable 8291,8290
|
||||
COMPILE_OPTIONS_gfortran =-xf95-cpp-input -ffree-line-length-none -fno-range-check
|
||||
COMPILE_OPTIONS_gfortran =-xf95-cpp-input -fno-range-check
|
||||
|
||||
COMPILE =${OPENMP_FLAG_${F90}} ${COMPILE_OPTIONS_${F90}} ${OPTIMIZATION_${OPTIMIZATION}_${F90}} -c
|
||||
COMPILE_MAXOPTI =${OPENMP_FLAG_${F90}} ${COMPILE_OPTIONS_${F90}} ${OPTIMIZATION_${MAXOPTI}_${F90}} -c
|
||||
|
|
@ -125,14 +141,14 @@ endif
|
|||
|
||||
ifeq ($(PRECISION),single)
|
||||
DAMASK_spectral_single.exe: DAMASK_spectral_single.o CPFEM.a
|
||||
$(PREFIX) $(COMPILERNAME) ${OPENMP_FLAG_${F90}} -o DAMASK_spectral_single.exe DAMASK_spectral_single.o CPFEM.a $(FFTWOPTIONS)\
|
||||
constitutive.a advanced.a basics.a ${BLAS_${F90}}
|
||||
$(PREFIX) $(COMPILERNAME) $(OPENMP_FLAG_$(F90)) -o DAMASK_spectral_single.exe DAMASK_spectral_single.o CPFEM.a $(FFTWOPTIONS)\
|
||||
constitutive.a advanced.a basics.a $(BLAS)
|
||||
DAMASK_spectral_single.o: DAMASK_spectral_single.f90 CPFEM.o
|
||||
$(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) DAMASK_spectral_single.f90 $(SUFFIX)
|
||||
else
|
||||
DAMASK_spectral.exe: DAMASK_spectral.o CPFEM.a
|
||||
$(PREFIX) $(COMPILERNAME) ${OPENMP_FLAG_${F90}} -o DAMASK_spectral.exe DAMASK_spectral.o CPFEM.a $(FFTWOPTIONS)\
|
||||
constitutive.a advanced.a basics.a ${BLAS_${F90}}
|
||||
constitutive.a advanced.a basics.a $(BLAS)
|
||||
DAMASK_spectral.o: DAMASK_spectral.f90 CPFEM.o
|
||||
$(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) DAMASK_spectral.f90 $(SUFFIX)
|
||||
endif
|
||||
|
|
|
|||
|
|
@ -3048,7 +3048,8 @@ subroutine mesh_regular_grid(res,geomdim,defgrad_av,centroids,nodes)
|
|||
me = (/i,j,k/) ! me on skin
|
||||
shift = sign(abs(res+diag-2_pInt*me)/(res+diag),res+diag-2_pInt*me)
|
||||
lookup = me-diag+shift*res
|
||||
wrappedCentroids(i+1_pInt,j+1_pInt,k+1_pInt,1:3) = centroids(lookup(1)+1_pInt,lookup(2)+1_pInt,lookup(3)+1_pInt,1:3) - &
|
||||
wrappedCentroids(i+1_pInt,j+1_pInt,k+1_pInt,1:3) = &
|
||||
centroids(lookup(1)+1_pInt,lookup(2)+1_pInt,lookup(3)+1_pInt,1:3) - &
|
||||
matmul(defgrad_av, shift*geomdim)
|
||||
endif
|
||||
enddo; enddo; enddo
|
||||
|
|
@ -3056,7 +3057,8 @@ subroutine mesh_regular_grid(res,geomdim,defgrad_av,centroids,nodes)
|
|||
do j = 0_pInt,res(2)
|
||||
do i = 0_pInt,res(1)
|
||||
do n = 1_pInt,8_pInt
|
||||
nodes(i+1_pInt,j+1_pInt,k+1_pInt,1:3) = nodes(i+1_pInt,j+1_pInt,k+1_pInt,3) + wrappedCentroids(i+1_pInt+neighbor(1_pInt,n), &
|
||||
nodes(i+1_pInt,j+1_pInt,k+1_pInt,1:3) = &
|
||||
nodes(i+1_pInt,j+1_pInt,k+1_pInt,3) + wrappedCentroids(i+1_pInt+neighbor(1_pInt,n), &
|
||||
j+1_pInt+neighbor(2,n), &
|
||||
k+1_pInt+neighbor(3,n),1:3)
|
||||
enddo; enddo; enddo; enddo
|
||||
|
|
@ -3197,6 +3199,7 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
|
|||
! other variables
|
||||
integer(pInt) :: i, j, k
|
||||
integer(pInt), dimension(3) :: k_s
|
||||
complex(pReal), parameter :: integration_factor = cmplx(0.0_pReal,pi*2.0_pReal)
|
||||
real(pReal), dimension(3) :: step, offset_coords
|
||||
integer*8, dimension(2) :: plan_fft
|
||||
|
||||
|
|
@ -3228,11 +3231,11 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
|
|||
do i = 1_pInt, res(1)/2_pInt+1_pInt
|
||||
k_s(1) = i-1_pInt
|
||||
if(i/=1_pInt) coords_fft(i,j,k,1:3) = coords_fft(i,j,k,1:3)&
|
||||
+ defgrad_fft(i,j,k,1:3,1)*geomdim(1)/(real(k_s(1),pReal)*cmplx(0.0_pReal,1.0_pReal)*pi*2.0_pReal)
|
||||
+ defgrad_fft(i,j,k,1:3,1)*geomdim(1)/(real(k_s(1),pReal)*integration_factor)
|
||||
if(j/=1_pInt) coords_fft(i,j,k,1:3) = coords_fft(i,j,k,1:3)&
|
||||
+ defgrad_fft(i,j,k,1:3,2)*geomdim(2)/(real(k_s(2),pReal)*cmplx(0.0_pReal,1.0_pReal)*pi*2.0_pReal)
|
||||
+ defgrad_fft(i,j,k,1:3,2)*geomdim(2)/(real(k_s(2),pReal)*integration_factor)
|
||||
if(k/=1_pInt) coords_fft(i,j,k,1:3) = coords_fft(i,j,k,1:3)&
|
||||
+ defgrad_fft(i,j,k,1:3,3)*geomdim(3)/(real(k_s(3),pReal)*cmplx(0.0_pReal,1.0_pReal)*pi*2.0_pReal)
|
||||
+ defgrad_fft(i,j,k,1:3,3)*geomdim(3)/(real(k_s(3),pReal)*integration_factor)
|
||||
enddo; enddo; enddo
|
||||
|
||||
call dfftw_execute_dft_c2r(plan_fft(2), coords_fft, coords)
|
||||
|
|
@ -3432,12 +3435,18 @@ subroutine divergence_fft(res,geomdim,vec_tens,field,divergence_field)
|
|||
order = order + 1_pInt
|
||||
do k = 0_pInt, res(3)-1_pInt; do j = 0_pInt, res(2)-1_pInt; do i = 0_pInt, res(1)-1_pInt
|
||||
do m = 1_pInt, order
|
||||
coordinates(1,1:3) = mesh_location(mesh_index((/i+m,j,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/)) + (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(2,1:3) = mesh_location(mesh_index((/i-m,j,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/)) + (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(3,1:3) = mesh_location(mesh_index((/i,j+m,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/)) + (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(4,1:3) = mesh_location(mesh_index((/i,j-m,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/)) + (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(5,1:3) = mesh_location(mesh_index((/i,j,k+m/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/)) + (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(6,1:3) = mesh_location(mesh_index((/i,j,k-m/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/)) + (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(1,1:3) = mesh_location(mesh_index((/i+m,j,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
|
||||
+ (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(2,1:3) = mesh_location(mesh_index((/i-m,j,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
|
||||
+ (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(3,1:3) = mesh_location(mesh_index((/i,j+m,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
|
||||
+ (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(4,1:3) = mesh_location(mesh_index((/i,j-m,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
|
||||
+ (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(5,1:3) = mesh_location(mesh_index((/i,j,k+m/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
|
||||
+ (/1_pInt,1_pInt,1_pInt/)
|
||||
coordinates(6,1:3) = mesh_location(mesh_index((/i,j,k-m/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
|
||||
+ (/1_pInt,1_pInt,1_pInt/)
|
||||
do l = 1_pInt, vec_tens
|
||||
divergence_field(i+1_pInt,j+1_pInt,k+1_pInt,l) = divergence_field(i+1_pInt,j+1_pInt,k+1_pInt,l) + FDcoefficient(m,order) * &
|
||||
((field(coordinates(1,1),coordinates(1,2),coordinates(1,3),l,1)- &
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
#!/usr/bin/env python
|
||||
# $Id$
|
||||
# Writes version specific files for different MARC releases
|
||||
import os,sys
|
||||
import os,sys,string,damask_tools
|
||||
|
||||
architectures = {
|
||||
'marc': {
|
||||
|
|
@ -29,8 +29,28 @@ for arch in architectures:
|
|||
childFile.write(line.replace(me['versions'][0],version))
|
||||
childFile.close()
|
||||
|
||||
if raw_input("Do you want to compile the spectral code now? (y/n)") is 'y':
|
||||
os.system('make --directory %s'%wd)
|
||||
# changing dirs in make file
|
||||
damask_variables = damask_tools.DAMASK_TOOLS()
|
||||
makefile = open(os.path.join(damask_variables.rootDir(),'code/makefile'))
|
||||
content = makefile.readlines()
|
||||
makefile.close()
|
||||
makefile = open(os.path.join(damask_variables.rootDir(),'code/makefile'),'w')
|
||||
for line in content:
|
||||
if line.startswith('FFTWPATH'):
|
||||
line='FFTWPATH =%s\n'%(damask_variables.pathInfo['fftw'])
|
||||
print line
|
||||
if line.startswith('ACMLROOT'):
|
||||
line='ACMLROOT =%s\n'%(damask_variables.pathInfo['acml'])
|
||||
print line
|
||||
makefile.writelines(line)
|
||||
makefile.close()
|
||||
|
||||
# compiling spectral code
|
||||
if raw_input("Do you want to compile the spectral code now? (y/n) ") is 'y' or 'Y':
|
||||
compiler_switches = raw_input("Please give compiling switches (Enter to use default) ")
|
||||
os.system('make --directory %s clean'%(wd))
|
||||
print compiler_switches
|
||||
os.system('make --directory %s %s'%(wd,compiler_switches))
|
||||
|
||||
if '--clean' in [s.lower() for s in sys.argv]:
|
||||
os.system('make --directory %s clean'%wd)
|
||||
|
|
|
|||
|
|
@ -310,7 +310,7 @@ parser.add_option('--box', dest='output_box', action='store_true', \
|
|||
help='produce VTK box file')
|
||||
parser.add_option('--nobox', dest='output_box', action='store_false', \
|
||||
help='omit VTK box file')
|
||||
parser.add_option('--scaling', dest='scaling', type='int', \
|
||||
parser.add_option('--scaling', dest='scaling', type='float', \
|
||||
help='scaling of fluctuation [%default]')
|
||||
parser.add_option('-u', '--unitlength', dest='unitlength', type='float', \
|
||||
help='set unit length for 2D model [%default]')
|
||||
|
|
@ -321,7 +321,7 @@ parser.set_defaults(tensor = [])
|
|||
parser.set_defaults(output_mesh = True)
|
||||
parser.set_defaults(output_points = False)
|
||||
parser.set_defaults(output_box = False)
|
||||
parser.set_defaults(scaling = 1)
|
||||
parser.set_defaults(scaling = 1.0)
|
||||
parser.set_defaults(undeformed = False)
|
||||
parser.set_defaults(unitlength = 0.0)
|
||||
parser.set_defaults(cell = True)
|
||||
|
|
|
|||
|
|
@ -1,26 +0,0 @@
|
|||
#!/bin/bash
|
||||
|
||||
# $Id: make_postprocessingMath 1106 2011-11-17 21:36:56Z MPIE\m.diehl $
|
||||
|
||||
# This script is used to compile math.f90 and make the functions defined in DAMASK_math.pyf
|
||||
# avialable for python in the module DAMASK_math.so
|
||||
# It uses the fortran wrapper f2py that is included in the numpy package to construct the
|
||||
# module postprocessingMath.so out of the fortran code postprocessingMath.f90
|
||||
# for the generation of the pyf file:
|
||||
#f2py -m DAMASK -h DAMASK.pyf --overwrite-signature ../../code/math.f90 \
|
||||
|
||||
if [[ $# -eq 0 ]]; then
|
||||
wd='.'
|
||||
else
|
||||
wd=$1
|
||||
fi
|
||||
# use env. variables here!
|
||||
cd $wd
|
||||
rm ../../lib/DAMASK.so
|
||||
f2py -c \
|
||||
DAMASK.pyf \
|
||||
../../code/DAMASK2Python_helper.f90 \
|
||||
../../code/math.f90 \
|
||||
../../lib/libfftw3.a \
|
||||
/opt/acml4.4.0/ifort64/lib/libacml.a
|
||||
mv DAMASK.so ../../lib/.
|
||||
|
|
@ -81,8 +81,8 @@ program voronoi
|
|||
open(21, file = trim(filename)//('.seeds'))
|
||||
write(21, '(i1,a1,a6)') 4,achar(9),'header'
|
||||
write(21, '(A, I8, A, I8, A, I8)') 'resolution a ', a, ' b ', b, ' c ', c
|
||||
write(21,*) 'grains', N_Seeds
|
||||
write(21,*) 'random seed ',rndInit(1)
|
||||
write(21, '(A, I8)') 'grains', N_Seeds
|
||||
write(21, '(A, I8)') 'random seed ',rndInit(1)
|
||||
write(21,'(6(a,a1))') 'x',achar(9),'y',achar(9),'z',achar(9),'phi1',achar(9),'Phi',achar(9),'phi2',achar(9)
|
||||
do i = 1, n_Seeds
|
||||
write(21, '(6(F10.6,a1))'),seeds(i,1), achar(9), seeds(i,2), achar(9), seeds(i,3), achar(9), &
|
||||
|
|
|
|||
|
|
@ -169,7 +169,7 @@ program voronoi
|
|||
use IO
|
||||
implicit none
|
||||
|
||||
logical gotN_Seeds, gotResolution
|
||||
logical :: gotN_Seeds=.false., gotResolution = .false.
|
||||
logical, dimension(:), allocatable :: grainCheck
|
||||
character(len=1024) input_name, output_name, format1, format2, N_Digits, line, key
|
||||
integer(pInt) N_Seeds, theGrain, i, j, k, l, m
|
||||
|
|
@ -273,14 +273,14 @@ program voronoi
|
|||
if(geomdim(i) .gt. 0.0) validDim(i) = .true.
|
||||
enddo
|
||||
|
||||
if(all(validDim == .false.)) then
|
||||
if(all(validDim .eqv. .false.)) then
|
||||
geomdim(maxval(maxloc(resolution))) = 1.0
|
||||
validDim(maxval(maxloc(resolution))) = .true.
|
||||
print*, 'no valid dimension specified, using automated setting'
|
||||
endif
|
||||
|
||||
do i=1,3
|
||||
if (validDim(i) == .false.) then
|
||||
if (validDim(i) .eqv. .false.) then
|
||||
print*, 'rescaling ivalid dimension' , i
|
||||
geomdim(i) = maxval(geomdim/real(resolution),validDim)*real(resolution(i))
|
||||
endif
|
||||
|
|
@ -317,7 +317,7 @@ program voronoi
|
|||
open(21, file = ((trim(output_name))//'.spectral'))
|
||||
write(20, '(A)'), '3 header'
|
||||
write(20, '(A, I8, A, I8, A, I8)'), 'resolution a ', resolution(1), ' b ', resolution(2), ' c ', resolution(3)
|
||||
write(20, '(A, g15.10, A, g15.10, A, g15.10)'), 'dimension x ', geomdim(1), ' y ', geomdim(2), ' z ', geomdim(3)
|
||||
write(20, '(A, g17.10, A, g17.10, A, g17.10)'), 'dimension x ', geomdim(1), ' y ', geomdim(2), ' z ', geomdim(3)
|
||||
write(20, '(A)'), 'homogenization 1'
|
||||
|
||||
format1 = '(I'//trim(N_Digits)//'.'//trim(N_Digits)//')' ! geom format
|
||||
|
|
|
|||
|
|
@ -2,11 +2,62 @@
|
|||
|
||||
# Makes postprocessing routines acessible from everywhere.
|
||||
|
||||
import os,sys,glob
|
||||
import os,sys,glob,string
|
||||
from optparse import OptionParser, Option
|
||||
|
||||
import damask_tools; reload(damask_tools)
|
||||
damask_tools.DAMASK_TOOLS().check_env()
|
||||
import damask_tools
|
||||
|
||||
# -----------------------------
|
||||
class extendableOption(Option):
|
||||
# -----------------------------
|
||||
# used for definition of new option parser action 'extend', which enables to take multiple option arguments
|
||||
# taken from online tutorial http://docs.python.org/library/optparse.html
|
||||
|
||||
ACTIONS = Option.ACTIONS + ("extend",)
|
||||
STORE_ACTIONS = Option.STORE_ACTIONS + ("extend",)
|
||||
TYPED_ACTIONS = Option.TYPED_ACTIONS + ("extend",)
|
||||
ALWAYS_TYPED_ACTIONS = Option.ALWAYS_TYPED_ACTIONS + ("extend",)
|
||||
|
||||
def take_action(self, action, dest, opt, value, values, parser):
|
||||
if action == "extend":
|
||||
lvalue = value.split(",")
|
||||
values.ensure_value(dest, []).extend(lvalue)
|
||||
else:
|
||||
Option.take_action(self, action, dest, opt, value, values, parser)
|
||||
|
||||
|
||||
|
||||
########################################################
|
||||
# MAIN
|
||||
########################################################
|
||||
|
||||
parser = OptionParser(option_class=extendableOption, usage='%prog options', description = """
|
||||
Sets up the pre and post processing tools of DAMASK
|
||||
|
||||
""" + string.replace('$Id: addDivergence.py 1129 2011-12-01 12:01:13Z MPIE\m.diehl $','\n','\\n')
|
||||
)
|
||||
|
||||
parser.add_option('--F90', dest='compiler', type='string', \
|
||||
help='name of F90 compiler [%default]')
|
||||
|
||||
parser.set_defaults(compiler = 'ifort')
|
||||
(options,filenames) = parser.parse_args()
|
||||
|
||||
#translating name of compiler for use with f2py and setting subdirname of acml
|
||||
if options.compiler == 'gfortran':
|
||||
f2py_compiler='gnu95 --f90flags="-fno-range-check"'
|
||||
acml_subdir='ifort64/lib'
|
||||
else:
|
||||
f2py_compiler='intelem'
|
||||
acml_subdir='ifort64/lib'
|
||||
|
||||
|
||||
#getting pathinfo
|
||||
damask_variables = damask_tools.DAMASK_TOOLS()
|
||||
baseDir = os.path.join(damask_variables.rootDir(),'processing/')
|
||||
codeDir = os.path.join(damask_variables.rootDir(),'code/')
|
||||
|
||||
#define ToDo list
|
||||
bin_link = { \
|
||||
'pre' : [
|
||||
'marc_addUserOutput.py',
|
||||
|
|
@ -16,8 +67,8 @@ bin_link = { \
|
|||
'spectral_geomCheck.py',
|
||||
'spectral_minimalSurface.py',
|
||||
'spectral_vicinityOffset.py',
|
||||
'voronoi_randomSeeding.py',
|
||||
'voronoi_tessellation.py',
|
||||
'voronoi_randomSeeding.exe',
|
||||
'voronoi_tessellation.exe',
|
||||
],
|
||||
'post' : [
|
||||
'3Dvisualize.py',
|
||||
|
|
@ -47,27 +98,57 @@ compile = { \
|
|||
],
|
||||
}
|
||||
|
||||
|
||||
execute = { \
|
||||
'pre' : [
|
||||
],
|
||||
'post' : [
|
||||
'make_DAMASK2Python',
|
||||
],
|
||||
'postMath' : [
|
||||
'rm %slib/DAMASK.so' %(os.path.join(damask_variables.rootDir(),'lib/')),
|
||||
# The following command is used to compile math.f90 and make the functions defined in DAMASK_math.pyf
|
||||
# avialable for python in the module DAMASK_math.so
|
||||
# It uses the fortran wrapper f2py that is included in the numpy package to construct the
|
||||
# module postprocessingMath.so out of the fortran code postprocessingMath.f90
|
||||
# for the generation of the pyf file:
|
||||
#f2py -m DAMASK -h DAMASK.pyf --overwrite-signature ../../code/math.f90 \
|
||||
'f2py %sDAMASK.pyf '%(codeDir) +\
|
||||
'-c --fcompiler=%s '%(f2py_compiler) +\
|
||||
'%sDAMASK2Python_helper.f90 ' %(codeDir)+\
|
||||
'%smath.f90 ' %(codeDir)+\
|
||||
'%s/libfftw3.a ' %(damask_variables.pathInfo['fftw'])+\
|
||||
'%s/%s/libacml.a' %(damask_variables.pathInfo['acml'],acml_subdir),
|
||||
'mv %sDAMASK.so %s/.' %(codeDir,os.path.join(damask_variables.rootDir(),'lib/')),
|
||||
]
|
||||
}
|
||||
|
||||
damask_root = os.getenv('DAMASK_ROOT')
|
||||
if damask_root == '' or damask_root == None: damask_root = os.path.join(os.path.dirname(sys.argv[0]),'../../')
|
||||
damask_bin = os.getenv('DAMASK_BIN')
|
||||
if damask_bin == '' or damask_bin == None: damask_bin = os.path.join(damask_root,'bin/')
|
||||
basedir = os.path.join(damask_root,'processing/')
|
||||
|
||||
for dir in compile:
|
||||
for file in compile[dir]:
|
||||
src = os.path.abspath(os.path.join(baseDir,dir,file))
|
||||
if os.path.isfile(src):
|
||||
try:
|
||||
os.system('rm %s.exe'%(os.path.splitext(src)[0]))
|
||||
print 'removing %s.exe '%(os.path.splitext(src)[0])
|
||||
except:
|
||||
pass
|
||||
print 'compiling ',src,'using',options.compiler
|
||||
os.system('%s -O2 -o%s.exe %s'%(options.compiler,os.path.splitext(src)[0],src))
|
||||
|
||||
os.chdir(codeDir) # needed for compilation with gfortran and f2py
|
||||
for tasks in execute:
|
||||
for cmd in execute[tasks]:
|
||||
os.system(cmd)
|
||||
os.chdir(os.path.join(damask_variables.rootDir(),'processing/setup/'))
|
||||
|
||||
modules = glob.glob('*.mod')
|
||||
for module in modules:
|
||||
print 'removing', module
|
||||
os.remove(module)
|
||||
|
||||
for dir in bin_link:
|
||||
for file in bin_link[dir]:
|
||||
src = os.path.abspath(os.path.join(basedir,dir,file))
|
||||
src = os.path.abspath(os.path.join(baseDir,dir,file))
|
||||
if (file == ''):
|
||||
sym_link = os.path.abspath(os.path.join(damask_bin,dir))
|
||||
sym_link = os.path.abspath(os.path.join(damask_variables.binDir(),dir))
|
||||
else:
|
||||
sym_link = os.path.abspath(os.path.join(damask_bin,os.path.splitext(file)[0]))
|
||||
sym_link = os.path.abspath(os.path.join(damask_variables.binDir(),os.path.splitext(file)[0]))
|
||||
print sym_link,'-->',src
|
||||
if os.path.lexists(sym_link):
|
||||
os.remove(sym_link)
|
||||
|
|
@ -78,23 +159,3 @@ for dir in bin_link:
|
|||
#if os.path.lexists(old_link):
|
||||
# os.remove(old_link)
|
||||
|
||||
|
||||
for dir in compile:
|
||||
for file in compile[dir]:
|
||||
src = os.path.abspath(os.path.join(basedir,dir,file))
|
||||
if os.path.isfile(src):
|
||||
print file
|
||||
os.system('rm %s.exe'%(os.path.splitext(src)[0]))
|
||||
os.system('ifort -O3 -parallel -o%s %s'%(os.path.splitext(src)[0],src))
|
||||
|
||||
modules = glob.glob('*.mod')
|
||||
for module in modules:
|
||||
print module
|
||||
os.remove(module)
|
||||
|
||||
for dir in execute:
|
||||
for file in execute[dir]:
|
||||
cmd = os.path.abspath(os.path.join(basedir,dir,file))
|
||||
if os.access(cmd,os.X_OK):
|
||||
print cmd
|
||||
os.system('%s %s'%(cmd,os.path.join(basedir,dir)))
|
||||
|
|
|
|||
Loading…
Reference in New Issue