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DAMASK_EICMD
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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 2011-12-06 16:58:17 +00:00
parent b752becbea
commit 5ebeb96e85
15 changed files with 458 additions and 368 deletions
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processing/post/DAMASK.pyf → code/DAMASK.pyf
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204
code/DAMASK_spectral.f90
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@ -52,7 +52,7 @@ program DAMASK_spectral
use math use math
use mesh, only: mesh_ipCenterOfGravity use mesh, only: mesh_ipCenterOfGravity
use CPFEM, only: CPFEM_general, CPFEM_initAll use CPFEM, only: CPFEM_general, CPFEM_initAll
use FEsolving, only: restartWrite, restartReadSpectral, restartReadStep use FEsolving, only: restartWrite, restartReadStep
use numerics, only: err_div_tol, err_stress_tolrel , rotation_tol,& use numerics, only: err_div_tol, err_stress_tolrel , rotation_tol,&
itmax, memory_efficient, DAMASK_NumThreadsInt, divergence_correction, & itmax, memory_efficient, DAMASK_NumThreadsInt, divergence_correction, &
fftw_planner_flag, fftw_timelimit fftw_planner_flag, fftw_timelimit
@ -103,10 +103,10 @@ program DAMASK_spectral
logical :: spectralPictureMode = .false. ! indicating 1 to 1 mapping of FP to microstructure logical :: spectralPictureMode = .false. ! indicating 1 to 1 mapping of FP to microstructure
! stress, stiffness and compliance average etc. ! stress, stiffness and compliance average etc.
real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, & real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av_lab, &
defgradAim = math_I3, defgradAimOld= math_I3, defgradAimCorr= math_I3,& defgradAim = math_I3, defgradAimOld= math_I3, defgradAimCorr= math_I3,&
mask_stress, mask_defgrad, fDot, & mask_stress, mask_defgrad, fDot, &
pstress_av_load, defgradAim_lab ! quantities rotated to other coordinate system pstress_av_lab, defgradAim_lab ! quantities rotated to other coordinate system
real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current = 0.0_pReal, s_prev, c_prev ! stiffness and compliance real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current = 0.0_pReal, s_prev, c_prev ! stiffness and compliance
real(pReal), dimension(6) :: cstress ! cauchy stress real(pReal), dimension(6) :: cstress ! cauchy stress
real(pReal), dimension(6,6) :: dsde ! small strain stiffness real(pReal), dimension(6,6) :: dsde ! small strain stiffness
@ -149,7 +149,7 @@ program DAMASK_spectral
bc_init%deformation = zeroes; bc_init%stress = zeroes; bc_init%rotation = zeroes bc_init%deformation = zeroes; bc_init%stress = zeroes; bc_init%rotation = zeroes
bc_init%timeIncrement = 0.0_pReal; bc_init%temperature = 300.0_pReal bc_init%timeIncrement = 0.0_pReal; bc_init%temperature = 300.0_pReal
bc_init%steps = 0_pInt; bc_init%logscale = 0_pInt bc_init%steps = 0_pInt; bc_init%logscale = 0_pInt
bc_init%outputfrequency = 1_pInt; bc_init%restartfrequency = 1_pInt bc_init%outputfrequency = 1_pInt; bc_init%restartfrequency = 0_pInt
bc_init%maskDeformation = .false.; bc_init%maskStress = .false. bc_init%maskDeformation = .false.; bc_init%maskStress = .false.
bc_init%maskStressVector = .false.; bc_init%velGradApplied = .false. bc_init%maskStressVector = .false.; bc_init%velGradApplied = .false.
bc_init%followFormerTrajectory = .true. bc_init%followFormerTrajectory = .true.
@ -242,7 +242,7 @@ program DAMASK_spectral
case('f','freq','frequency','outputfreq') ! frequency of result writings case('f','freq','frequency','outputfreq') ! frequency of result writings
bc(loadcase)%outputfrequency = IO_intValue(line,posLoadcase,j+1_pInt) bc(loadcase)%outputfrequency = IO_intValue(line,posLoadcase,j+1_pInt)
case('r','restart','restartwrite') ! frequency of writing restart information case('r','restart','restartwrite') ! frequency of writing restart information
bc(loadcase)%restartfrequency = IO_intValue(line,posLoadcase,j+1_pInt) bc(loadcase)%restartfrequency = max(0_pInt,IO_intValue(line,posLoadcase,j+1_pInt))
case('guessreset','dropguessing') case('guessreset','dropguessing')
bc(loadcase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory bc(loadcase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory
case('euler') ! rotation of loadcase given in euler angles case('euler') ! rotation of loadcase given in euler angles
@ -367,27 +367,28 @@ program DAMASK_spectral
if (.not. bc(loadcase)%followFormerTrajectory) print '(a)', 'drop guessing along trajectory' if (.not. bc(loadcase)%followFormerTrajectory) print '(a)', 'drop guessing along trajectory'
if (bc(loadcase)%velGradApplied) then if (bc(loadcase)%velGradApplied) then
do j = 1_pInt, 3_pInt do j = 1_pInt, 3_pInt
if (any(bc(loadcase)%maskDeformation(j,1:3) == .true.) .and. & if (any(bc(loadcase)%maskDeformation(j,1:3) .eqv. .true.) .and. &
any(bc(loadcase)%maskDeformation(j,1:3) == .false.)) errorID = 32_pInt ! each row should be either fully or not at all defined any(bc(loadcase)%maskDeformation(j,1:3) .eqv. .false.)) errorID = 32_pInt ! each row should be either fully or not at all defined
enddo enddo
print '(a)','velocity gradient:' print '(a)','velocity gradient:'
else else
print '(a)','deformation gradient rate:' print '(a)','deformation gradient rate:'
endif endif
print '(3(3(f12.6,x)/)\)', merge(math_transpose3x3(bc(loadcase)%deformation),& print '(3(3(f12.6,x)/)$)', merge(math_transpose3x3(bc(loadcase)%deformation),&
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),transpose(bc(loadcase)%maskDeformation)) reshape(spread(DAMASK_NaN,1,9),(/3,3/)),transpose(bc(loadcase)%maskDeformation))
print '(a,/,3(3(f12.6,x)/)\)','stress / GPa:',1e-9*merge(math_transpose3x3(bc(loadcase)%stress),& print '(a,/,3(3(f12.6,x)/)$)','stress / GPa:',1e-9*merge(math_transpose3x3(bc(loadcase)%stress),&
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),& reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
transpose(bc(loadcase)%maskStress)) transpose(bc(loadcase)%maskStress))
if (any(bc(loadcase)%rotation /= math_I3)) & if (any(bc(loadcase)%rotation /= math_I3)) &
print '(a,3(3(f12.6,x)/)\)','rotation of loadframe:',math_transpose3x3(bc(loadcase)%rotation) print '(a,3(3(f12.6,x)/)$)','rotation of loadframe:',math_transpose3x3(bc(loadcase)%rotation)
print '(a,f12.6)','temperature:',bc(loadcase)%temperature print '(a,f12.6)','temperature:',bc(loadcase)%temperature
print '(a,f12.6)','time: ',bc(loadcase)%timeIncrement print '(a,f12.6)','time: ',bc(loadcase)%timeIncrement
print '(a,i5)','steps: ',bc(loadcase)%steps print '(a,i5)','steps: ',bc(loadcase)%steps
print '(a,i5)','output frequency: ',bc(loadcase)%outputfrequency print '(a,i5)','output frequency: ',bc(loadcase)%outputfrequency
print '(a,i5)','restart frequency: ',bc(loadcase)%restartfrequency print '(a,i5)','restart frequency: ',bc(loadcase)%restartfrequency
if (any(bc(loadcase)%maskStress == bc(loadcase)%maskDeformation)) errorID = 31 ! exclusive or masking only
if (any(bc(loadcase)%maskStress .eqv. bc(loadcase)%maskDeformation)) errorID = 31 ! exclusive or masking only
if (any(bc(loadcase)%maskStress .and. transpose(bc(loadcase)%maskStress) .and. & if (any(bc(loadcase)%maskStress .and. transpose(bc(loadcase)%maskStress) .and. &
reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/)))) & reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/)))) &
errorID = 38_pInt ! no rotation is allowed by stress BC errorID = 38_pInt ! no rotation is allowed by stress BC
@ -398,8 +399,6 @@ program DAMASK_spectral
if (bc(loadcase)%timeIncrement < 0.0_pReal) errorID = 34_pInt ! negative time increment if (bc(loadcase)%timeIncrement < 0.0_pReal) errorID = 34_pInt ! negative time increment
if (bc(loadcase)%steps < 1_pInt) errorID = 35_pInt ! non-positive increment count if (bc(loadcase)%steps < 1_pInt) errorID = 35_pInt ! non-positive increment count
if (bc(loadcase)%outputfrequency < 1_pInt) errorID = 36_pInt ! non-positive result frequency if (bc(loadcase)%outputfrequency < 1_pInt) errorID = 36_pInt ! non-positive result frequency
if (bc(loadcase)%restartfrequency < 1_pInt) errorID = 39_pInt ! non-positive restart frequency
if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string)
enddo enddo
@ -455,9 +454,9 @@ program DAMASK_spectral
!************************************************************* !*************************************************************
! Initialization Start ! Initialization Start
!************************************************************* !*************************************************************
if(totalStepsCounter >= restartReadStep) then ! Do calculations (otherwise just forwarding)
if (regrid==.true. ) then ! 'DeInitialize' the values changing in case of regridding if(totalStepsCounter == restartReadStep) then ! Initialize values
if (regrid .eqv. .true. ) then ! 'DeInitialize' the values changing in case of regridding
regrid = .false. regrid = .false.
call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2)) call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))
if(debugDivergence) call dfftw_destroy_plan(fftw_plan(3)) if(debugDivergence) call dfftw_destroy_plan(fftw_plan(3))
@ -470,7 +469,6 @@ program DAMASK_spectral
!ToDo: here we have to create the new geometry and assign the values from the previous step !ToDo: here we have to create the new geometry and assign the values from the previous step
endif endif
if(totalStepsCounter == restartReadStep) then ! Initialize values
guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step
allocate (defgrad ( res(1),res(2),res(3),3,3)); defgrad = 0.0_pReal allocate (defgrad ( res(1),res(2),res(3),3,3)); defgrad = 0.0_pReal
allocate (defgradold ( res(1),res(2),res(3),3,3)); defgradold = 0.0_pReal allocate (defgradold ( res(1),res(2),res(3),3,3)); defgradold = 0.0_pReal
@ -516,16 +514,15 @@ program DAMASK_spectral
defgradAimOld = defgradAim defgradAimOld = defgradAim
guessmode=0.0_pInt guessmode=0.0_pInt
endif endif
ielem = 0_pInt ielem = 0_pInt
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
ielem = ielem + 1_pInt ielem = ielem + 1_pInt
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 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
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) 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)
c_current = c_current + dPdF c_current = c_current + dPdF
enddo; enddo; enddo enddo; enddo; enddo
c0_reference = c_current * wgt ! linear reference material stiffness c0_reference = c_current * wgt ! linear reference material stiffness
c_prev = math_rotate_forward3x3x3x3(c0_reference,bc(loadcase)%rotation) ! rotate_forward: lab -> load system
if (debugGeneral) then if (debugGeneral) then
!$OMP CRITICAL (write2out) !$OMP CRITICAL (write2out)
@ -546,7 +543,7 @@ program DAMASK_spectral
xi(2,i,j,k) = real(k_s(2), pReal)/geomdimension(2) xi(2,i,j,k) = real(k_s(2), pReal)/geomdimension(2)
xi(1,i,j,k) = real(k_s(1), pReal)/geomdimension(1) xi(1,i,j,k) = real(k_s(1), pReal)/geomdimension(1)
enddo; enddo; enddo enddo; enddo; enddo
! remove highest frequencies for calculation of divergence (CAREFUL, they will be used for pre calculatet gamma operator!) !remove highest frequencies for calculation of divergence (CAREFULL, they will be used for pre calculatet gamma operator!)
do k = 1_pInt ,res(3); do j = 1_pInt ,res(2); do i = 1_pInt,res(1)/2_pInt + 1_pInt do k = 1_pInt ,res(3); do j = 1_pInt ,res(2); do i = 1_pInt,res(1)/2_pInt + 1_pInt
if(k==res(3)/2_pInt+1_pInt) xi(3,i,j,k)= 0.0_pReal if(k==res(3)/2_pInt+1_pInt) xi(3,i,j,k)= 0.0_pReal
if(j==res(2)/2_pInt+1_pInt) xi(2,i,j,k)= 0.0_pReal if(j==res(2)/2_pInt+1_pInt) xi(2,i,j,k)= 0.0_pReal
@ -574,6 +571,16 @@ program DAMASK_spectral
enddo; enddo; enddo enddo; enddo; enddo
endif endif
if (divergence_correction) then
if (res(3) == 1_pInt) then
correctionFactor = minval(geomdimension(1:2))*wgt**(-1.0_pReal/4.0_pReal) ! 2D case, ToDo: correct?
else
correctionFactor = minval(geomdimension(1:3))*wgt**(-1.0_pReal/4.0_pReal) ! multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency
endif
else
correctionFactor = 1.0_pReal
endif
! write header of output file ! write header of output file
!$OMP CRITICAL (write2out) !$OMP CRITICAL (write2out)
open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())& open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())&
@ -600,12 +607,10 @@ program DAMASK_spectral
! Initialization End ! Initialization End
!************************************************************* !*************************************************************
if (mod(step - 1_pInt,bc(loadcase)%restartFrequency)==0_pInt) then ! at frequency of writing restart information if(totalStepsCounter >= restartReadStep) then ! Do calculations (otherwise just forwarding)
restartWrite = .true. ! setting restart parameter for FEsolving (first call to CPFEM_general will write ToDo: true?) if(bc(loadcase)%restartFrequency>0_pInt) &
else restartWrite = ( mod(step - 1_pInt,bc(loadcase)%restartFrequency)==0_pInt) ! at frequency of writing restart information
restartWrite = .false. ! setting restart parameter for FEsolving (first call to CPFEM_general will write ToDo: true?)
endif
if (bc(loadcase)%velGradApplied) & ! calculate fDot from given L and current F if (bc(loadcase)%velGradApplied) & ! calculate fDot from given L and current F
fDot = math_mul33x33(bc(loadcase)%deformation, defgradAim) fDot = math_mul33x33(bc(loadcase)%deformation, defgradAim)
@ -646,6 +651,7 @@ program DAMASK_spectral
iter = 0_pInt iter = 0_pInt
err_div = 2.0_pReal * err_div_tol ! go into loop err_div = 2.0_pReal * err_div_tol ! go into loop
c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness from former step
if(size_reduced > 0_pInt) then ! calculate compliance in case stress BC is applied if(size_reduced > 0_pInt) then ! calculate compliance in case stress BC is applied
c_prev99 = math_Plain3333to99(c_prev) c_prev99 = math_Plain3333to99(c_prev)
k = 0_pInt ! build reduced stiffness k = 0_pInt ! build reduced stiffness
@ -674,7 +680,7 @@ program DAMASK_spectral
s_prev = (math_Plain99to3333(s_prev99)) s_prev = (math_Plain99to3333(s_prev99))
endif endif
!$OMP CRITICAL (write2out)
print '(a)', '#############################################################' print '(a)', '#############################################################'
print '(A,I5.5,A,es12.6)', 'Increment ', totalStepsCounter, ' Time ',time print '(A,I5.5,A,es12.6)', 'Increment ', totalStepsCounter, ' Time ',time
if (restartWrite ) then if (restartWrite ) then
@ -684,7 +690,7 @@ program DAMASK_spectral
close (777) close (777)
endif endif
endif endif
!$OMP END CRITICAL (write2out)
!************************************************************* !*************************************************************
! convergence loop ! convergence loop
do while(iter < itmax .and. & do while(iter < itmax .and. &
@ -692,24 +698,20 @@ program DAMASK_spectral
err_stress > err_stress_tol)) err_stress > err_stress_tol))
iter = iter + 1_pInt iter = iter + 1_pInt
!************************************************************* !*************************************************************
print '(a)', '' print '(a)', ''
print '(a)', '=============================================================' print '(a)', '============================================================='
print '(5(a,i5.5))', 'Loadcase ',loadcase,' Step ',step,'/',bc(loadcase)%steps,'@Iteration ',iter,'/',itmax print '(5(a,i5.5))', 'Loadcase ',loadcase,' Step ',step,'/',bc(loadcase)%steps,'@Iteration ',iter,'/',itmax
do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
defgrad_av(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt defgrad_av_lab(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt
enddo; enddo enddo; enddo
!$OMP CRITICAL (write2out) print '(a,/,3(3(f12.7,x)/)$)', 'deformation gradient:',&
print '(a,/,3(3(f12.7,x)/)\)', 'deformation gradient:',math_transpose3x3(defgrad_av) math_transpose3x3(math_rotate_forward3x3(defgrad_av_lab,bc(loadcase)%rotation))
print '(l)', restartWrite print '(a)', ''
print '(a)', '... update stress field P(F) ................................' print '(a)', '... update stress field P(F) ................................'
!$OMP END CRITICAL (write2out)
defgradDetMax = -huge(1.0_pReal)
defgradDetMin = +huge(1.0_pReal)
ielem = 0_pInt ielem = 0_pInt
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
defgradDet = math_det3x3(defgrad(i,j,k,1:3,1:3))
defgradDetMax = max(defgradDetMax,defgradDet)
defgradDetMin = min(defgradDetMin,defgradDet)
ielem = ielem + 1_pInt ielem = ielem + 1_pInt
call CPFEM_general(3_pInt,& ! collect cycle call CPFEM_general(3_pInt,& ! collect cycle
coordinates(1:3,i,j,k), defgradold(i,j,k,1:3,1:3), defgrad(i,j,k,1:3,1:3),& coordinates(1:3,i,j,k), defgradold(i,j,k,1:3,1:3), defgrad(i,j,k,1:3,1:3),&
@ -717,9 +719,6 @@ program DAMASK_spectral
cstress,dsde, pstress, dPdF) cstress,dsde, pstress, dPdF)
enddo; enddo; enddo enddo; enddo; enddo
print '(a,x,es10.4)' , 'max determinant of deformation:', defgradDetMax
print '(a,x,es10.4)' , 'min determinant of deformation:', defgradDetMin
workfft = 0.0_pReal ! needed because of the padding for FFTW workfft = 0.0_pReal ! needed because of the padding for FFTW
c_current = 0.0_pReal c_current = 0.0_pReal
ielem = 0_pInt ielem = 0_pInt
@ -731,43 +730,24 @@ program DAMASK_spectral
temperature(i,j,k),timeinc,ielem,1_pInt,& temperature(i,j,k),timeinc,ielem,1_pInt,&
cstress,dsde, pstress,dPdF) cstress,dsde, pstress,dPdF)
CPFEM_mode = 2_pInt CPFEM_mode = 2_pInt
workfft(i,j,k,1:3,1:3) = pstress ! build up average P-K stress workfft(i,j,k,1:3,1:3) = pstress ! build up average P-K stress
c_current = c_current + dPdF c_current = c_current + dPdF
enddo; enddo; enddo enddo; enddo; enddo
restartWrite = .false. ! ToDo: don't know if we need it. Depends on how CPFEM_general is writing results
do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
pstress_av(m,n) = sum(workfft(1:res(1),1:res(2),1:res(3),m,n)) * wgt pstress_av_lab(m,n) = sum(workfft(1:res(1),1:res(2),1:res(3),m,n)) * wgt
enddo; enddo enddo; enddo
!$OMP CRITICAL (write2out)
print '(a,/,3(3(f12.7,x)/)\)', 'Piola-Kirchhoff stress / MPa: ',math_transpose3x3(pstress_av)/1.e6
err_stress_tol = 0.0_pReal
pstress_av_load = math_rotate_forward3x3(pstress_av,bc(loadcase)%rotation)
if(size_reduced > 0_pInt) then ! calculate stress BC if applied
err_stress = maxval(abs(mask_stress * (pstress_av_load - bc(loadcase)%stress))) ! maximum deviaton (tensor norm not applicable)
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
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_load - bc(loadcase)%stress))) ! residual on given stress components
defgradAim = defgradAim + defgradAimCorr
print '(a,/,3(3(f12.7,x)/)\)', 'new deformation aim: ',&
math_transpose3x3(math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation))
print '(a,x,es10.4)' , 'with determinant: ', math_det3x3(defgradAim)
endif
print '(a)', '' print '(a)', ''
print '(a)', '... calculating equilibrium with spectral method ............' print '(a)', '... calculating equilibrium with spectral method ............'
!$OMP END CRITICAL (write2out)
call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress
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, 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,
math_transpose3x3(workfft(1,1,1,1:3,1:3)))))) ! ignore imaginary part as it is always zero for real only input)) math_transpose3x3(workfft(1,1,1,1:3,1:3)))))) ! ignore imaginary part as it is always zero for real only input))
err_div = 0.0_pReal err_div = 0.0_pReal
err_div_max = 0.0_pReal err_div_max = 0.0_pReal ! only if if(debugDivergence) == .true. of importace
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)/2_pInt+1_pInt do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)/2_pInt+1_pInt
err_div = err_div + sqrt(sum((& ! avg of L_2 norm of div(stress) in fourier space (Suquet small strain) err_div = err_div + sqrt(sum((& ! avg of L_2 norm of div(stress) in fourier space (Suquet small strain)
math_mul33x3_complex(workfft(i*2_pInt-1_pInt,j,k,1:3,1:3) + & math_mul33x3_complex(workfft(i*2_pInt-1_pInt,j,k,1:3,1:3) + &
@ -781,17 +761,9 @@ program DAMASK_spectral
xi(1:3,i,j,k))& xi(1:3,i,j,k))&
)**2.0_pReal)))) )**2.0_pReal))))
enddo; enddo; enddo enddo; enddo; enddo
if (divergence_correction) then
if (res(3) == 1_pInt) then
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?
else
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
endif
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 = 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 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 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) workfft(i*2_pInt ,j,k,1:3,1:3) = aimag(temp33_Complex)
enddo; enddo; enddo enddo; enddo; enddo
endif endif
! calculate additional divergence criteria and report -------------
if(debugDivergence) then if(debugDivergence) then
divergence = 0.0_pReal 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 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_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) 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 enddo; enddo; enddo
p_real_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(pstress_av,& ! L_2 norm of average stress in fourier space, 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))))) ! ignore imaginary part as it is always zero for real only input)) 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_avg = err_real_div_avg*wgt/p_real_avg
err_real_div_max = err_real_div_max/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,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 FT max = ',err_div_max
print '(a,es10.4)', 'error divergence Real avg = ',err_real_div_avg print '(a,es10.4)', 'error divergence Real avg = ',err_real_div_avg
@ -873,12 +831,63 @@ program DAMASK_spectral
else else
print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', ', err_div/err_div_tol print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', ', err_div/err_div_tol
endif 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)/)$)', 'new deformation aim: ', math_transpose3x3(defgradAim)
print '(a,x,es10.4)' , 'with determinant: ', math_det3x3(defgradAim)
else
err_stress_tol = 0.0_pReal
endif
! ------------------------------
! homogeneous correction towards avg deformation gradient -------------
defgradAim_lab = math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation) ! boundary conditions from load frame into lab (Fourier) frame
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
defgrad(1:res(1),1:res(2),1:res(3),m,n) = &
defgrad(1:res(1),1:res(2),1:res(3),m,n) + (defgradAim_lab(m,n) - defgrad_av_lab(m,n)) ! anticipated target minus current state
enddo; enddo
! ------------------------------
! bounds of det(F) -------------
defgradDetMax = -huge(1.0_pReal)
defgradDetMin = +huge(1.0_pReal)
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
defgradDet = math_det3x3(defgrad(i,j,k,1:3,1:3))
defgradDetMax = max(defgradDetMax,defgradDet)
defgradDetMin = min(defgradDetMin,defgradDet)
enddo; enddo; enddo
print '(a,x,es10.4)' , 'max determinant of deformation:', defgradDetMax
print '(a,x,es10.4)' , 'min determinant of deformation:', defgradDetMin
! ------------------------------
enddo ! end looping when convergency is achieved enddo ! end looping when convergency is achieved
c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness for next step
!ToDo: Incfluence for next loadcase
!$OMP CRITICAL (write2out) !$OMP CRITICAL (write2out)
print '(a)', '' print '(a)', ''
print '(a)', '=============================================================' print '(a)', '============================================================='
@ -894,7 +903,7 @@ program DAMASK_spectral
write(538), materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file write(538), materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file
endif endif
!$OMP END CRITICAL (write2out) !$OMP END CRITICAL (write2out)
endif endif ! end calculation/forwarding
enddo ! end looping over steps in current loadcase enddo ! end looping over steps in current loadcase
deallocate(c_reduced) deallocate(c_reduced)
deallocate(s_reduced) deallocate(s_reduced)
@ -902,7 +911,8 @@ program DAMASK_spectral
!$OMP CRITICAL (write2out) !$OMP CRITICAL (write2out)
print '(a)', '' print '(a)', ''
print '(a)', '#############################################################' print '(a)', '#############################################################'
print '(a,i5.5,a,i5.5,a)', 'of ', totalStepsCounter - restartReadStep + 1_pInt, ' calculated steps, ', notConvergedCounter, ' steps did not converge!' print '(a,i5.5,a,i5.5,a)', 'of ', totalStepsCounter - restartReadStep + 1_pInt, ' calculated steps, ',&
notConvergedCounter, ' steps did not converge!'
!$OMP END CRITICAL (write2out) !$OMP END CRITICAL (write2out)
close(538) close(538)
call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2)) call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))

28
code/FEsolving.f90
View File

@ -67,23 +67,17 @@
if(64 < iachar(commandLine(i:i)) .and. iachar(commandLine(i:i)) < 91) & if(64 < iachar(commandLine(i:i)) .and. iachar(commandLine(i:i)) < 91) &
commandLine(i:i) = achar(iachar(commandLine(i:i))+32) ! make lowercase commandLine(i:i) = achar(iachar(commandLine(i:i))+32) ! make lowercase
enddo enddo
start = index(commandLine,'-r ',.true.) + 3_pInt ! search for '-r' and jump forward to given name if (index(commandLine,'-r ',.true.)>0) & ! look for -r
if (index(commandLine,'--restart ',.true.)>0) then ! if '--restart' is found, use that (contains '-r') start = index(commandLine,'-r ',.true.) + 3_pInt ! set to position after trailing space
start = index(commandLine,'--restart ',.true.) + 10_pInt 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 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 else
rewind(fileunit) rewind(fileunit)
do do
@ -142,7 +136,7 @@
endif endif
enddo enddo
elseif (FEsolver == 'Spectral') then elseif (FEsolver == 'Spectral') then
restartReadSpectral = .true. !do nothing
else else
call IO_error(106) ! cannot open file for old job info call IO_error(106) ! cannot open file for old job info
endif endif

4
code/IO.f90
View File

@ -1166,8 +1166,6 @@ endfunction
msg = 'incomplete information in spectral mesh header' msg = 'incomplete information in spectral mesh header'
case (46) case (46)
msg = 'not a rotation defined for loadcase rotation' msg = 'not a rotation defined for loadcase rotation'
case (47)
msg = 'invalid restart increment given'
case (50) case (50)
msg = 'writing constitutive output description' msg = 'writing constitutive output description'
case (100) case (100)
@ -1416,6 +1414,8 @@ endfunction
select case (warning_ID) select case (warning_ID)
case (33_pInt) case (33_pInt)
msg = 'cannot guess along trajectory for first step of first loadcase' msg = 'cannot guess along trajectory for first step of first loadcase'
case (34)
msg = 'invalid restart increment given'
case (47_pInt) case (47_pInt)
msg = 'No valid parameter for FFTW given, using FFTW_PATIENT' msg = 'No valid parameter for FFTW given, using FFTW_PATIENT'
case (101_pInt) case (101_pInt)

6
code/constitutive_dislotwin.f90
View File

@ -1057,7 +1057,8 @@ if(constitutive_dislotwin_sbVelocity(myInstance) /= 0.0_pReal) then
!* Stress ratios !* Stress ratios
StressRatio_p = (abs(tau_sb(j))/constitutive_dislotwin_sbResistance(myInstance))**constitutive_dislotwin_p(myInstance) 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 !* Boltzmann ratio
BoltzmannRatio = constitutive_dislotwin_QedgePerSlipSystem(f,myInstance)/(kB*Temperature) BoltzmannRatio = constitutive_dislotwin_QedgePerSlipSystem(f,myInstance)/(kB*Temperature)
!* Initial shear rates !* 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)) tau = dot_product(Tstar_v,constitutive_dislotwin_sbSv(1:6,j,g,ip,el))
!* Stress ratios !* Stress ratios
StressRatio_p = (abs(tau)/constitutive_dislotwin_sbResistance(myInstance))**constitutive_dislotwin_p(myInstance) 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 !* Boltzmann ratio
BoltzmannRatio = constitutive_dislotwin_QedgePerSlipSystem(f,myInstance)/(kB*Temperature) BoltzmannRatio = constitutive_dislotwin_QedgePerSlipSystem(f,myInstance)/(kB*Temperature)
!* Initial shear rates !* Initial shear rates

3
code/crystallite.f90
View File

@ -3065,7 +3065,8 @@ logical error
! --- UPDATE SOME ADDITIONAL VARIABLES THAT ARE NEEDED FOR NONLOCAL MATERIAL --- ! --- UPDATE SOME ADDITIONAL VARIABLES THAT ARE NEEDED FOR NONLOCAL MATERIAL ---
! --- we use crystallite_orientation from above, so need a seperate loop ! --- 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 e = FEsolving_execElem(1),FEsolving_execElem(2)
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
myPhase = material_phase(1,i,e) ! get my phase myPhase = material_phase(1,i,e) ! get my phase

17
code/debug.f90
View File

@ -115,7 +115,7 @@ subroutine debug_init()
select case(tag) select case(tag)
case ('element','e','el') case ('element','e','el')
debug_e = IO_intValue(line,positions,2) debug_e = IO_intValue(line,positions,2)
case ('itegrationpoint','i','ip') case ('integrationpoint','i','ip')
debug_i = IO_intValue(line,positions,2) debug_i = IO_intValue(line,positions,2)
case ('grain','g','gr') case ('grain','g','gr')
debug_g = IO_intValue(line,positions,2) debug_g = IO_intValue(line,positions,2)
@ -123,12 +123,15 @@ subroutine debug_init()
debug_selectiveDebugger = IO_intValue(line,positions,2) > 0_pInt debug_selectiveDebugger = IO_intValue(line,positions,2) > 0_pInt
case ('verbosity') case ('verbosity')
debug_verbosity = IO_intValue(line,positions,2) debug_verbosity = IO_intValue(line,positions,2)
case ('(generaldebugspectral)') ! use bitwise logical and, continue with +8_pInt case ('(spectral)')
if(IO_intValue(line,positions,2)) spectral_debug_verbosity = spectral_debug_verbosity + 1_pInt select case(IO_lc(IO_stringValue(line,positions,2)))
case ('(divergencedebugspectral)') case('general')
if(IO_intValue(line,positions,2)) spectral_debug_verbosity = spectral_debug_verbosity + 2_pInt spectral_debug_verbosity = ior(spectral_debug_verbosity, 1)
case ('(restartdebugspectral)') case('divergence')
if(IO_intValue(line,positions,2)) spectral_debug_verbosity = spectral_debug_verbosity + 4_pInt spectral_debug_verbosity = ior(spectral_debug_verbosity, 2)
case('restart')
spectral_debug_verbosity = ior(spectral_debug_verbosity, 4)
endselect
endselect endselect
enddo enddo
100 close(fileunit) 100 close(fileunit)

52
code/makefile
View File

@ -25,10 +25,13 @@
# PORTABLE = TRUE (FALSE): decision, if executable is optimized for the machine on which it was built. # 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 # 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 # OPENMP = TRUE (FALSE): OpenMP multiprocessor support
# ACMLPATH =/opt/acml4.4.0/ifort64/lib (...) Path to ACML Library, choose according to your system # FFTWPATH =TAKE_FFTW_PATH, will be adjusted by setup_code.py
# ACMLPATH =/opt/acml4.4.0/ifort64_mp/lib (...) Path to ACML Library with multicore support, choose according to your system # ACMLROOT =TAKE_ACLM_ROOT, will be adjusted by setup_code.py
# FFTWOPTIONS =./../lib/libfftw3.a include/libfftw3_threads.a -lpthread (...) Path to FFTW library files with Linux threads (multicore) support # ACMLPATH =$(ACMLROOT)/"compilerdir"/lib (...) Path to ACML Library, choose according to your system
# FFTWOPTIONS =./../lib/libfftw3.a (...) Path to FFTW library files without Linux threads (multicore) support # ACMLPATH =$(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 # 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 # PREFIX: specify an arbitrary prefix
# SUFFIX: specify an arbitrary suffix # 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/ # 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! # check if an array index is too small (<1) or too large!
DEBUG1 =-check bounds -g DEBUG1 =-check bounds -g
#will cause a lot of warnings because we create a bunch of temporary arrays #will cause a lot of warnings because we create a bunch of temporary arrays
DEBUG2 =-check arg_temp_created DEBUG2 =-check arg_temp_created
#check from time to time #check from time to time
DEBUG3 =-fp-stack-check -g -traceback -gen-interfaces -warn interfaces 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 #should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Problably it helps also to unlimit other limits
DEBUG4 =-heap-arrays DEBUG4 =-heap-arrays
#checks for standard #checks for standard
DEBUG5 =stand std03/std95 DEBUG5 =stand std03/std95
#SUFFIX =$(DEBUG1) $(DEBUG2) $(DEBUG3) #SUFFIX =$(DEBUG1) $(DEBUG2) $(DEBUG3)
######################################################################################## ########################################################################################
#default values below will be set by setup_code.py
#FFTWPATH =../lib
#ACMLROOT =/opt/acml4.4.0
FFTWPATH =/nethome/m.diehl/DAMASK/lib
ACMLROOT =/opt/acml4.4.0
ifndef F90 ifndef F90
F90 =ifort F90 =ifort
endif endif
@ -75,34 +90,35 @@ ifndef OPENMP
OPENMP=ON OPENMP=ON
endif endif
# setting defaults in case of multicore support
ifeq ($(OPENMP),ON) ifeq ($(OPENMP),ON)
OPENMP_FLAG_ifort =-openmp -openmp-report0 -parallel OPENMP_FLAG_ifort =-openmp -openmp-report0 -parallel
OPENMP_FLAG_gfortran =-fopenmp OPENMP_FLAG_gfortran =-fopenmp
ifndef ACMLPATH ifndef ACMLPATH
ACMLPATH =/opt/acml4.4.0/ifort64_mp/lib ACMLPATH =$(ACMLROOT)/$(F90)64_mp/lib
endif endif
ifndef FFTWOPTIONS ifndef FFTWOPTIONS
ifeq ($(PRECISION),single) ifeq ($(PRECISION),single)
FFTWOPTIONS =./../lib/libfftw3f_threads.a ./../lib/libfftw3f.a -lpthread FFTWOPTIONS =$(FFTWPATH)/libfftw3f_threads.a $(FFTWPATH)/libfftw3f.a -lpthread
else else
FFTWOPTIONS =./../lib/libfftw3_threads.a ./../lib/libfftw3.a -lpthread FFTWOPTIONS =$(FFTWPATH)/libfftw3_threads.a $(FFTWPATH)/libfftw3.a -lpthread
endif endif
endif endif
BLAS_ifort =-L $(ACMLPATH) -lacml_mp BLAS=-L $(ACMLPATH) -lacml_mp
BLAS_gfortran =
#setting defaults in case of single core compilation
else else
ifndef ACMLPATH ifndef ACMLPATH
ACMLPATH =/opt/acml4.4.0/ifort64/lib ACMLPATH=$(ACMLROOT)/$(F90)64/lib
endif endif
ifndef FFTWOPTIONS ifndef FFTWOPTIONS
ifeq ($(PRECISION),single) ifeq ($(PRECISION),single)
FFTWOPTIONS =./../lib/libfftw3f.a FFTWOPTIONS =$(FFTWPATH)/libfftw3f.a
else else
FFTWOPTIONS =./../lib/libfftw3.a FFTWOPTIONS =$(FFTWPATH)/libfftw3.a
endif endif
endif endif
BLAS_ifort =-L $(ACMLPATH) -lacml BLAS=-L $(ACMLPATH) -lacml
BLAS_gfortran =
endif 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 OPTIMIZATION_AGGRESSIVE_gfortran =-O3 $(PORTABLE_SWITCH) -march=opteron -ffast-math -funroll-loops -ftree-vectorize -ftree-loop-linear
COMPILE_OPTIONS_ifort =-fpp -diag-disable 8291,8290 COMPILE_OPTIONS_ifort =-fpp -diag-disable 8291,8290
COMPILE_OPTIONS_gfortran =-xf95-cpp-input -ffree-line-length-none -fno-range-check COMPILE_OPTIONS_gfortran =-xf95-cpp-input -fno-range-check
COMPILE =${OPENMP_FLAG_${F90}} ${COMPILE_OPTIONS_${F90}} ${OPTIMIZATION_${OPTIMIZATION}_${F90}} -c COMPILE =${OPENMP_FLAG_${F90}} ${COMPILE_OPTIONS_${F90}} ${OPTIMIZATION_${OPTIMIZATION}_${F90}} -c
COMPILE_MAXOPTI =${OPENMP_FLAG_${F90}} ${COMPILE_OPTIONS_${F90}} ${OPTIMIZATION_${MAXOPTI}_${F90}} -c COMPILE_MAXOPTI =${OPENMP_FLAG_${F90}} ${COMPILE_OPTIONS_${F90}} ${OPTIMIZATION_${MAXOPTI}_${F90}} -c
@ -125,14 +141,14 @@ endif
ifeq ($(PRECISION),single) ifeq ($(PRECISION),single)
DAMASK_spectral_single.exe: DAMASK_spectral_single.o CPFEM.a 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)\ $(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}} constitutive.a advanced.a basics.a $(BLAS)
DAMASK_spectral_single.o: DAMASK_spectral_single.f90 CPFEM.o DAMASK_spectral_single.o: DAMASK_spectral_single.f90 CPFEM.o
$(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) DAMASK_spectral_single.f90 $(SUFFIX) $(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) DAMASK_spectral_single.f90 $(SUFFIX)
else else
DAMASK_spectral.exe: DAMASK_spectral.o CPFEM.a DAMASK_spectral.exe: DAMASK_spectral.o CPFEM.a
$(PREFIX) $(COMPILERNAME) ${OPENMP_FLAG_${F90}} -o DAMASK_spectral.exe DAMASK_spectral.o CPFEM.a $(FFTWOPTIONS)\ $(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 DAMASK_spectral.o: DAMASK_spectral.f90 CPFEM.o
$(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) DAMASK_spectral.f90 $(SUFFIX) $(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) DAMASK_spectral.f90 $(SUFFIX)
endif endif

31
code/math.f90
View File

@ -3048,7 +3048,8 @@ subroutine mesh_regular_grid(res,geomdim,defgrad_av,centroids,nodes)
me = (/i,j,k/) ! me on skin me = (/i,j,k/) ! me on skin
shift = sign(abs(res+diag-2_pInt*me)/(res+diag),res+diag-2_pInt*me) shift = sign(abs(res+diag-2_pInt*me)/(res+diag),res+diag-2_pInt*me)
lookup = me-diag+shift*res 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) matmul(defgrad_av, shift*geomdim)
endif endif
enddo; enddo; enddo enddo; enddo; enddo
@ -3056,7 +3057,8 @@ subroutine mesh_regular_grid(res,geomdim,defgrad_av,centroids,nodes)
do j = 0_pInt,res(2) do j = 0_pInt,res(2)
do i = 0_pInt,res(1) do i = 0_pInt,res(1)
do n = 1_pInt,8_pInt 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), & j+1_pInt+neighbor(2,n), &
k+1_pInt+neighbor(3,n),1:3) k+1_pInt+neighbor(3,n),1:3)
enddo; enddo; enddo; enddo enddo; enddo; enddo; enddo
@ -3197,6 +3199,7 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
! other variables ! other variables
integer(pInt) :: i, j, k integer(pInt) :: i, j, k
integer(pInt), dimension(3) :: k_s 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 real(pReal), dimension(3) :: step, offset_coords
integer*8, dimension(2) :: plan_fft 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 do i = 1_pInt, res(1)/2_pInt+1_pInt
k_s(1) = i-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)& 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)& 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)& 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 enddo; enddo; enddo
call dfftw_execute_dft_c2r(plan_fft(2), coords_fft, coords) 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 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 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 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(1,1:3) = mesh_location(mesh_index((/i+m,j,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
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/) + (/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(2,1:3) = mesh_location(mesh_index((/i-m,j,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
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/) + (/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(3,1:3) = mesh_location(mesh_index((/i,j+m,k/),(/res(1),res(2),res(3)/)),(/res(1),res(2),res(3)/))&
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/) + (/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 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) * & 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)- & ((field(coordinates(1,1),coordinates(1,2),coordinates(1,3),l,1)- &

26
code/setup/setup_code.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python #!/usr/bin/env python
# $Id$ # $Id$
# Writes version specific files for different MARC releases # Writes version specific files for different MARC releases
import os,sys import os,sys,string,damask_tools
architectures = { architectures = {
'marc': { 'marc': {
@ -29,8 +29,28 @@ for arch in architectures:
childFile.write(line.replace(me['versions'][0],version)) childFile.write(line.replace(me['versions'][0],version))
childFile.close() childFile.close()
if raw_input("Do you want to compile the spectral code now? (y/n)") is 'y': # changing dirs in make file
os.system('make --directory %s'%wd) 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]: if '--clean' in [s.lower() for s in sys.argv]:
os.system('make --directory %s clean'%wd) os.system('make --directory %s clean'%wd)

4
processing/post/3Dvisualize.py
View File

@ -310,7 +310,7 @@ parser.add_option('--box', dest='output_box', action='store_true', \
help='produce VTK box file') help='produce VTK box file')
parser.add_option('--nobox', dest='output_box', action='store_false', \ parser.add_option('--nobox', dest='output_box', action='store_false', \
help='omit VTK box file') 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]') help='scaling of fluctuation [%default]')
parser.add_option('-u', '--unitlength', dest='unitlength', type='float', \ parser.add_option('-u', '--unitlength', dest='unitlength', type='float', \
help='set unit length for 2D model [%default]') 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_mesh = True)
parser.set_defaults(output_points = False) parser.set_defaults(output_points = False)
parser.set_defaults(output_box = 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(undeformed = False)
parser.set_defaults(unitlength = 0.0) parser.set_defaults(unitlength = 0.0)
parser.set_defaults(cell = True) parser.set_defaults(cell = True)

26
processing/post/make_DAMASK2Python
View File

@ -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/.

4
processing/pre/voronoi_randomSeeding.f90
View File

@ -81,8 +81,8 @@ program voronoi
open(21, file = trim(filename)//('.seeds')) open(21, file = trim(filename)//('.seeds'))
write(21, '(i1,a1,a6)') 4,achar(9),'header' 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, '(A, I8, A, I8, A, I8)') 'resolution a ', a, ' b ', b, ' c ', c
write(21,*) 'grains', N_Seeds write(21, '(A, I8)') 'grains', N_Seeds
write(21,*) 'random seed ',rndInit(1) 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) 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 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), & write(21, '(6(F10.6,a1))'),seeds(i,1), achar(9), seeds(i,2), achar(9), seeds(i,3), achar(9), &

8
processing/pre/voronoi_tessellation.f90
View File

@ -169,7 +169,7 @@ program voronoi
use IO use IO
implicit none implicit none
logical gotN_Seeds, gotResolution logical :: gotN_Seeds=.false., gotResolution = .false.
logical, dimension(:), allocatable :: grainCheck logical, dimension(:), allocatable :: grainCheck
character(len=1024) input_name, output_name, format1, format2, N_Digits, line, key character(len=1024) input_name, output_name, format1, format2, N_Digits, line, key
integer(pInt) N_Seeds, theGrain, i, j, k, l, m 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. if(geomdim(i) .gt. 0.0) validDim(i) = .true.
enddo enddo
if(all(validDim == .false.)) then if(all(validDim .eqv. .false.)) then
geomdim(maxval(maxloc(resolution))) = 1.0 geomdim(maxval(maxloc(resolution))) = 1.0
validDim(maxval(maxloc(resolution))) = .true. validDim(maxval(maxloc(resolution))) = .true.
print*, 'no valid dimension specified, using automated setting' print*, 'no valid dimension specified, using automated setting'
endif endif
do i=1,3 do i=1,3
if (validDim(i) == .false.) then if (validDim(i) .eqv. .false.) then
print*, 'rescaling ivalid dimension' , i print*, 'rescaling ivalid dimension' , i
geomdim(i) = maxval(geomdim/real(resolution),validDim)*real(resolution(i)) geomdim(i) = maxval(geomdim/real(resolution),validDim)*real(resolution(i))
endif endif
@ -317,7 +317,7 @@ program voronoi
open(21, file = ((trim(output_name))//'.spectral')) open(21, file = ((trim(output_name))//'.spectral'))
write(20, '(A)'), '3 header' 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, 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' write(20, '(A)'), 'homogenization 1'
format1 = '(I'//trim(N_Digits)//'.'//trim(N_Digits)//')' ! geom format format1 = '(I'//trim(N_Digits)//'.'//trim(N_Digits)//')' ! geom format

137
processing/setup/setup_processing.py
View File

@ -2,11 +2,62 @@
# Makes postprocessing routines acessible from everywhere. # 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) import damask_tools
damask_tools.DAMASK_TOOLS().check_env()
# -----------------------------
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 = { \ bin_link = { \
'pre' : [ 'pre' : [
'marc_addUserOutput.py', 'marc_addUserOutput.py',
@ -16,8 +67,8 @@ bin_link = { \
'spectral_geomCheck.py', 'spectral_geomCheck.py',
'spectral_minimalSurface.py', 'spectral_minimalSurface.py',
'spectral_vicinityOffset.py', 'spectral_vicinityOffset.py',
'voronoi_randomSeeding.py', 'voronoi_randomSeeding.exe',
'voronoi_tessellation.py', 'voronoi_tessellation.exe',
], ],
'post' : [ 'post' : [
'3Dvisualize.py', '3Dvisualize.py',
@ -47,27 +98,57 @@ compile = { \
], ],
} }
execute = { \ execute = { \
'pre' : [ 'postMath' : [
], 'rm %slib/DAMASK.so' %(os.path.join(damask_variables.rootDir(),'lib/')),
'post' : [ # The following command is used to compile math.f90 and make the functions defined in DAMASK_math.pyf
'make_DAMASK2Python', # 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]),'../../') for dir in compile:
damask_bin = os.getenv('DAMASK_BIN') for file in compile[dir]:
if damask_bin == '' or damask_bin == None: damask_bin = os.path.join(damask_root,'bin/') src = os.path.abspath(os.path.join(baseDir,dir,file))
basedir = os.path.join(damask_root,'processing/') 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 dir in bin_link:
for file in bin_link[dir]: 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 == ''): 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: 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 print sym_link,'-->',src
if os.path.lexists(sym_link): if os.path.lexists(sym_link):
os.remove(sym_link) os.remove(sym_link)
@ -78,23 +159,3 @@ for dir in bin_link:
#if os.path.lexists(old_link): #if os.path.lexists(old_link):
# os.remove(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)))