diff --git a/code/makefile b/code/makefile index ab0f9697d..d12a973b9 100644 --- a/code/makefile +++ b/code/makefile @@ -1,22 +1,29 @@ -cpspectral.out: mpie_spectral.o CPFEM.a - ifort -o cpspectral.out mpie_spectral.o CPFEM.a libfftw3_threads.a libfftw3.a constitutive.a advanced.a basics.a -lpthread +# Makefile to compile the Material subroutine for BVP solution using spectral method. +# +# Uses openmp to parallelise the material subroutines (set number of cores with "export MPIE_NUM_THREADS=n" to n) +# Uses linux threads to parallelise fftw3 (should also be possible with openmp) +# Besides of the f90 files written at MPIE, the two library files of fftw3 "libfftw3_threads.a" "libfftw3.a" are also needed +# Install fftw3 (v3.2.2 is tested) with "./configure --enable-threads" and "make", "make install" is not needed +# as long as the two library files are copied to the source code directory. +cpspectral.out: mpie_spectral.o CPFEM.a + ifort -openmp -o cpspectral.out mpie_spectral.o CPFEM.a libfftw3_threads.a libfftw3.a constitutive.a advanced.a basics.a -lpthread mpie_spectral.o: mpie_spectral.f90 CPFEM.o - ifort -c -O3 -heap-arrays 500000000 mpie_spectral.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 mpie_spectral.f90 CPFEM.a: CPFEM.o ar rc CPFEM.a homogenization.o homogenization_RGC.o homogenization_isostrain.o crystallite.o CPFEM.o constitutive.o CPFEM.o: CPFEM.f90 homogenization.o - ifort -c -O3 -heap-arrays 500000000 CPFEM.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 CPFEM.f90 homogenization.o: homogenization.f90 homogenization_isostrain.o homogenization_RGC.o crystallite.o - ifort -c -O3 -heap-arrays 500000000 homogenization.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 homogenization.f90 homogenization_RGC.o: homogenization_RGC.f90 constitutive.a - ifort -c -O3 -heap-arrays 500000000 homogenization_RGC.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 homogenization_RGC.f90 homogenization_isostrain.o: homogenization_isostrain.f90 basics.a advanced.a - ifort -c -O3 -heap-arrays 500000000 homogenization_isostrain.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 homogenization_isostrain.f90 crystallite.o: crystallite.f90 constitutive.a - ifort -c -O3 -heap-arrays 500000000 crystallite.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 crystallite.f90 @@ -24,22 +31,22 @@ constitutive.a: constitutive.o ar rc constitutive.a constitutive.o constitutive_titanmod.o constitutive_nonlocal.o constitutive_dislotwin.o constitutive_j2.o constitutive_phenopowerlaw.o basics.a advanced.a constitutive.o: constitutive.f90 constitutive_titanmod.o constitutive_nonlocal.o constitutive_dislotwin.o constitutive_j2.o constitutive_phenopowerlaw.o - ifort -c -O3 -heap-arrays 500000000 constitutive.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 constitutive.f90 constitutive_titanmod.o: constitutive_titanmod.f90 basics.a advanced.a - ifort -c -O3 -heap-arrays 500000000 constitutive_titanmod.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 constitutive_titanmod.f90 constitutive_nonlocal.o: constitutive_nonlocal.f90 basics.a advanced.a - ifort -c -O3 -heap-arrays 500000000 constitutive_nonlocal.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 constitutive_nonlocal.f90 constitutive_dislotwin.o: constitutive_dislotwin.f90 basics.a advanced.a - ifort -c -O3 -heap-arrays 500000000 constitutive_dislotwin.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 constitutive_dislotwin.f90 constitutive_j2.o: constitutive_j2.f90 basics.a advanced.a - ifort -c -O3 -heap-arrays 500000000 constitutive_j2.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 constitutive_j2.f90 constitutive_phenopowerlaw.o: constitutive_phenopowerlaw.f90 basics.a advanced.a - ifort -c -O3 -heap-arrays 500000000 constitutive_phenopowerlaw.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 constitutive_phenopowerlaw.f90 @@ -47,13 +54,13 @@ advanced.a: lattice.o ar rc advanced.a FEsolving.o mesh.o material.o lattice.o lattice.o: lattice.f90 material.o - ifort -c -O3 -heap-arrays 500000000 lattice.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 lattice.f90 material.o: material.f90 mesh.o - ifort -c -O3 -heap-arrays 500000000 material.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 material.f90 mesh.o: mesh.f90 FEsolving.o - ifort -c -O3 -heap-arrays 500000000 mesh.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 mesh.f90 FEsolving.o: FEsolving.f90 basics.a - ifort -c -O3 -heap-arrays 500000000 FEsolving.f90 + ifort -openmp -c -O3 -heap-arrays 500000000 FEsolving.f90 @@ -61,16 +68,16 @@ basics.a: debug.o math.o ar rc basics.a debug.o math.o numerics.o IO.o mpie_spectral_interface.o prec.o debug.o: debug.f90 numerics.o - ifort -c -O3 debug.f90 + ifort -openmp -c -O3 debug.f90 math.o: math.f90 numerics.o - ifort -c -O3 math.f90 + ifort -openmp -c -O3 math.f90 numerics.o: numerics.f90 IO.o - ifort -c -O3 numerics.f90 + ifort -openmp -c -O3 numerics.f90 IO.o: IO.f90 mpie_spectral_interface.o - ifort -c -O3 IO.f90 + ifort -openmp -c -O3 IO.f90 mpie_spectral_interface.o: mpie_spectral_interface.f90 prec.o - ifort -c -O3 mpie_spectral_interface.f90 + ifort -openmp -c -O3 mpie_spectral_interface.f90 prec.o: prec.f90 - ifort -c -O3 prec.f90 + ifort -openmp -c -O3 prec.f90 diff --git a/code/mpie_spectral.f90 b/code/mpie_spectral.f90 index b31b00004..1fb80cbd0 100644 --- a/code/mpie_spectral.f90 +++ b/code/mpie_spectral.f90 @@ -15,7 +15,7 @@ ! !******************************************************************** ! Usage: -! - start program with mpie_spectral PathToMeshFile/NameOfMesh.mesh +! - start program with mpie_spectral PathToGeomFile/NameOfGeom.geom ! PathToLoadFile/NameOfLoadFile.load ! - PathToLoadFile will be the working directory ! - make sure the file "material.config" exists in the working @@ -28,19 +28,20 @@ program mpie_spectral use prec, only: pInt, pReal use IO use math - use CPFEM, only: CPFEM_general - use numerics, only: relevantStrain, rTol_crystalliteStress !ToDo: change to really needed variables + use CPFEM, only: CPFEM_general, CPFEM_initAll + use numerics, only: relevantStrain, rTol_crystalliteStress, mpieNumThreadsInt !ToDo: change to really needed variables use homogenization, only: materialpoint_sizeResults, materialpoint_results +!$ use OMP_LIB ! the openMP function library implicit none - include 'fftw3.f' !header file for fftw3 (declaring variables). Library file is also needed + include 'fftw3.f' !header file for fftw3 (declaring variables). Library files are also needed -! variables to read from loadcase and mesh file +! variables to read from loadcase and geom file real(pReal), dimension(9) :: valuevector ! stores information temporarily from loadcase file integer(pInt), parameter :: maxNchunksInput = 24 ! 4 identifiers, 18 values for the matrices and 2 scalars integer(pInt), dimension (1+maxNchunksInput*2) :: posInput - integer(pInt), parameter :: maxNchunksMesh = 7 ! 4 identifiers, 3 values - integer(pInt), dimension (1+2*maxNchunksMesh) :: posMesh + integer(pInt), parameter :: maxNchunksGeom = 7 ! 4 identifiers, 3 values + integer(pInt), dimension (1+2*maxNchunksGeom) :: posGeom integer(pInt) unit, N_l, N_s, N_t, N_n ! numbers of identifiers character(len=1024) path, line logical gotResolution,gotDimension,gotHomogenization @@ -55,9 +56,9 @@ program mpie_spectral integer(pInt), dimension(:), allocatable :: bc_steps ! number of steps logical, dimension(:,:,:,:), allocatable :: bc_mask ! mask of boundary conditions -! variables storing information from mesh file +! variables storing information from geom file real(pReal) wgt - real(pReal), dimension(3) :: meshdimension + real(pReal), dimension(3) :: geomdimension integer(pInt) homog, prodnn integer(pInt), dimension(3) :: resolution @@ -66,6 +67,7 @@ program mpie_spectral pstress, pstress_av, cstress_av, defgrad_av,& defgradAim, defgradAimOld, defgradAimCorr, defgradAimCorrPrev,& mask_stress, mask_defgrad + real(pReal), dimension(3,3,3) :: temp333_Real real(pReal), dimension(3,3,3,3) :: dPdF, c0, s0 real(pReal), dimension(6) :: cstress ! cauchy stress in Mandel notation real(pReal), dimension(6,6) :: dsde, c066, s066 @@ -82,7 +84,7 @@ program mpie_spectral integer*8, dimension(2,3,3) :: plan_fft ! convergence etc. - real(pReal) err_div, err_stress, err_defgrad + real(pReal) err_div, err_stress, err_defgrad, err_div_temp real(pReal) err_div_tol, err_stress_tol, err_stress_tolrel, err_defgrad_tol, sigma0 integer(pInt) itmax, ierr logical errmatinv @@ -93,14 +95,7 @@ program mpie_spectral integer(pInt) loadcase, ielem, iter, calcmode, CPFEM_mode real(pReal) temperature ! not used, but needed for call to CPFEM_general - -!gmsh output - character(len=1024) :: nriter - character(len=1024) :: nrstep - character(len=1024) :: nrloadcase - real(pReal), dimension(:,:,:,:), allocatable :: displacement -!gmsh output - +!$ call omp_set_num_threads(4) ! set number of threads for parallel execution set by MPIE_NUM_THREADS !Initializing bc_maskvector = '' unit = 234_pInt @@ -110,12 +105,13 @@ program mpie_spectral N_l = 0_pInt; N_s = 0_pInt N_t = 0_pInt; N_n = 0_pInt - resolution = 1_pInt; meshdimension = 0.0_pReal + resolution = 1_pInt; geomdimension = 0.0_pReal - err_div_tol = 1.0e-6 + err_div_tol = 1.0e-4 itmax = 250_pInt err_stress_tolrel=0.01 err_defgrad_tol=1.0e-5 + err_defgrad_tol=1.0e-3 ! for test temperature = 300.0_pReal gotResolution =.false.; gotDimension =.false.; gotHomogenization = .false. @@ -150,9 +146,9 @@ program mpie_spectral call IO_error(46,ext_msg = path) ! error message for incomplete input file enddo -! allocate memory depending on lines in input file 101 N_Loadcases = N_l +! allocate memory depending on lines in input file allocate (bc_velocityGrad(3,3,N_Loadcases)); bc_velocityGrad = 0.0_pReal allocate (bc_stress(3,3,N_Loadcases)); bc_stress = 0.0_pReal allocate (bc_mask(3,3,2,N_Loadcases)); bc_mask = .false. @@ -204,7 +200,7 @@ program mpie_spectral print *, '' enddo -!read header of mesh file to get the information needed before the complete mesh file is intepretated by mesh.f90 +!read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90 path = getSolverJobName() print*,'JobName: ',trim(path) if (.not. IO_open_file(unit,trim(path)//InputFileExtension)) call IO_error(101,ext_msg = path) @@ -213,34 +209,34 @@ program mpie_spectral do read(unit,'(a1024)',END = 100) line if (IO_isBlank(line)) cycle ! skip empty lines - posMesh = IO_stringPos(line,maxNchunksMesh) + posGeom = IO_stringPos(line,maxNchunksGeom) - select case ( IO_lc(IO_StringValue(line,posMesh,1)) ) + select case ( IO_lc(IO_StringValue(line,posGeom,1)) ) case ('dimension') gotDimension = .true. do i = 2,6,2 - select case (IO_lc(IO_stringValue(line,posMesh,i))) + select case (IO_lc(IO_stringValue(line,posGeom,i))) case('x') - meshdimension(1) = IO_floatValue(line,posMesh,i+1) + geomdimension(1) = IO_floatValue(line,posGeom,i+1) case('y') - meshdimension(2) = IO_floatValue(line,posMesh,i+1) + geomdimension(2) = IO_floatValue(line,posGeom,i+1) case('z') - meshdimension(3) = IO_floatValue(line,posMesh,i+1) + geomdimension(3) = IO_floatValue(line,posGeom,i+1) end select enddo case ('homogenization') gotHomogenization = .true. - homog = IO_intValue(line,posMesh,2) + homog = IO_intValue(line,posGeom,2) case ('resolution') gotResolution = .true. do i = 2,6,2 - select case (IO_lc(IO_stringValue(line,posMesh,i))) + select case (IO_lc(IO_stringValue(line,posGeom,i))) case('a') - resolution(1) = IO_intValue(line,posMesh,i+1) + resolution(1) = IO_intValue(line,posGeom,i+1) case('b') - resolution(2) = IO_intValue(line,posMesh,i+1) + resolution(2) = IO_intValue(line,posGeom,i+1) case('c') - resolution(3) = IO_intValue(line,posMesh,i+1) + resolution(3) = IO_intValue(line,posGeom,i+1) end select enddo end select @@ -249,7 +245,7 @@ program mpie_spectral 100 close(unit) print '(a,/,i4,i4,i4)','resolution a b c', resolution - print '(a,/,f6.1,f6.1,f6.1)','dimension x y z', meshdimension + print '(a,/,f6.1,f6.1,f6.1)','dimension x y z', geomdimension print *,'homogenization',homog allocate (workfft(resolution(1)/2+1,resolution(2),resolution(3),3,3)); workfft = 0.0_pReal @@ -260,29 +256,34 @@ program mpie_spectral allocate (defgrad(resolution(1),resolution(2),resolution(3),3,3)); defgrad = 0.0_pReal allocate (defgradold(resolution(1),resolution(2),resolution(3),3,3)); defgradold = 0.0_pReal allocate (ddefgrad(resolution(1),resolution(2),resolution(3))); ddefgrad = 0.0_pReal - allocate (displacement(resolution(1),resolution(2),resolution(3),3)); displacement = 0.0_pReal -! Initialization of fftw (see manual on fftw.org for more details) - call dfftw_init_threads(ierr) - call dfftw_plan_with_nthreads(4) + + ! Initialization of fftw (see manual on fftw.org for more details) + call dfftw_init_threads(ierr) !toDo: add error code + call dfftw_plan_with_nthreads(mpieNumThreadsInt) do m = 1,3; do n = 1,3 call dfftw_plan_dft_r2c_3d(plan_fft(1,m,n),resolution(1),resolution(2),resolution(3),& pstress_field(:,:,:,m,n), workfft(:,:,:,m,n), FFTW_PATIENT) call dfftw_plan_dft_c2r_3d(plan_fft(2,m,n),resolution(1),resolution(2),resolution(3),& workfft(:,:,:,m,n), ddefgrad(:,:,:), FFTW_PATIENT) enddo; enddo - + + !try to make just one call instead of 9 for the r2c transform. Not working yet + ! call dfftw_plan_many_dft_r2c_(plan_fft(1,1,1),3,(/resolution(1),resolution(2),resolution(3)/),9,& + !pstress_field(:,:,:,:,:),NULL,(/resolution(1),resolution(2),resolution(3)/),1, workfft(:,:,:,m,n),NULL, FFTW_PATIENT) + ! prodnn = resolution(1)*resolution(2)*resolution(3) wgt = 1_pReal/real(prodnn, pReal) defgradAim = math_I3 defgradAimOld = math_I3 defgrad_av = math_I3 ! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field + call CPFEM_initAll(temperature,1_pInt,1_pInt) ielem = 0_pInt - c066 = 0.0_pReal + c066 = 0.0_pReal do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) defgradold(i,j,k,:,:) = math_I3 !no deformation at the beginning defgrad(i,j,k,:,:) = math_I3 - ielem = ielem +1 + ielem = ielem +1 call CPFEM_general(2,math_I3,math_I3,temperature,0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF) c066 = c066 + dsde enddo; enddo; enddo @@ -301,35 +302,34 @@ program mpie_spectral do i = 1, resolution(1)/2+1 k_s(1) = i-1 xi(i,j,k,3) = 0.0_pReal - if(resolution(3) > 1) xi(i,j,k,3) = real(k_s(3), pReal)/meshdimension(3) - xi(i,j,k,2) = real(k_s(2), pReal)/meshdimension(2) - xi(i,j,k,1) = real(k_s(1), pReal)/meshdimension(1) + if(resolution(3) > 1) xi(i,j,k,3) = real(k_s(3), pReal)/geomdimension(3) + xi(i,j,k,2) = real(k_s(2), pReal)/geomdimension(2) + xi(i,j,k,1) = real(k_s(1), pReal)/geomdimension(1) if (any(xi(i,j,k,:) /= 0.0_pReal)) then do l = 1,3; do m = 1,3 xinormdyad(l,m) = xi(i,j,k, l)*xi(i,j,k, m)/sum(xi(i,j,k,:)**2) enddo; enddo else xinormdyad = 0.0_pReal - endif + endif temp33_Real = math_mul3333xx33(c0, xinormdyad) temp33_Real = math_inv3x3(temp33_Real) do l=1,3; do m=1,3; do n=1,3; do p=1,3 - gamma_hat(i,j,k, l,m,n,p) = - temp33_Real(l,n) * xinormdyad(m,p) - ! gamma_hat(i,j,k, l,m,n,p) = - 0.5_pReal * temp33_Real(l,n) * xinormdyad(m,p)& ! symmetrization???????? - ! - 0.5_pReal * temp33_Real(m,n) * xinormdyad(l,p) - enddo; enddo; enddo; enddo + gamma_hat(i,j,k, l,m,n,p) = - (0.5*temp33_Real(l,n)+0.5*temp33_Real(n,l)) *& + (0.5*xinormdyad(m,p)+0.5*xinormdyad(p,m)) + enddo; enddo; enddo; enddo enddo; enddo; enddo - open(539,file='stress-strain.out') - open(538,file='results.out') ! write header of output file - path = getLoadcaseName() - write(538,*), 'Loadcase: ',trim(path) - write(538,*), 'Workingdir: ',trim(getSolverWorkingDirectoryName()) - path = getSolverJobName() - write(538,*), 'JobName: ',trim(path) - write(538,*), 'resolution a b c', resolution - write(538,'(a,f6.1,f6.1,f6.1)'), 'dimension x y z', meshdimension - write(538,*), 'materialpoint_sizeResults', materialpoint_sizeResults +! write header of output file + open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())//'.out',form='UNFORMATTED') + write(538), 'Loadcase',trim(getLoadcaseName()) + write(538), 'Workingdir',trim(getSolverWorkingDirectoryName()) + write(538), 'JobName',trim(getSolverJobName())//InputFileExtension + write(538), 'resolution','a', resolution(1),'b', resolution(2),'c', resolution(3) + write(538), 'geomdimension','x', geomdimension(1),'y', geomdimension(2),'z', geomdimension(3) + write(538), 'materialpoint_sizeResults', materialpoint_sizeResults + write(538), 'totalincs', sum(bc_steps) + write(538) materialpoint_results(:,1,:) ! Initialization done !************************************************************* @@ -362,13 +362,13 @@ program mpie_spectral enddo; enddo; enddo guessmode = 1.0_pReal ! keep guessing along former trajectory during same loadcase - calcmode = 0_pInt ! start calculation of BC fullfillment + calcmode = 0_pInt ! start calculation of BC fulfillment CPFEM_mode = 1_pInt ! winding forward iter = 0_pInt err_div= 2_pReal * err_div_tol ! go into loop defgradAimCorr = 0.0_pReal ! reset damping calculation damper = damper * 0.9_pReal - + !************************************************************* ! convergence loop do while( iter <= itmax .and. & @@ -391,17 +391,20 @@ program mpie_spectral cstress,dsde, pstress, dPdF) enddo; enddo; enddo - ielem = 0_pInt + ielem = 0_pInt do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 + ielem = ielem + 1_pInt call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1, defgradold(i,j,k,:,:), defgrad(i,j,k,:,:),& ! others get 2 (saves winding forward effort) temperature,timeinc,ielem,1_pInt,& cstress,dsde, pstress, dPdF) CPFEM_mode = 2_pInt - pstress_field(i,j,k,:,:) = pstress + pstress_field(i,j,k,:,:) = pstress cstress_field(i,j,k,:,:) = math_mandel6to33(cstress) enddo; enddo; enddo + c066 = c066 * wgt + c0 = math_mandel66to3333(c066) + do m = 1,3; do n = 1,3 pstress_av(m,n) = sum(pstress_field(:,:,:,m,n)) * wgt @@ -467,9 +470,10 @@ program mpie_spectral call dfftw_execute_dft_r2c(plan_fft(1,m,n), pstress_field(:,:,:,m,n),workfft(:,:,:,m,n)) if(n==3) sigma0 = max(sigma0, sum(abs(workfft(1,1,1,m,:)))) ! L infinity Norm of stress tensor enddo; enddo + err_div = (maxval(abs(math_mul33x3_complex(workfft(resolution(1)/2+1,resolution(2)/2+1,resolution(3)/2+1,:,:),& + xi(resolution(1)/2+1,resolution(2)/2+1,resolution(3)/2+1,:))))) ! L infinity Norm of div(stress) do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 - err_div = err_div + (maxval(abs(math_mul33x3_complex(workfft(i,j,k,:,:),xi(i,j,k,:))))) ! L infinity Norm of div(stress) temp33_Complex = 0.0_pReal do m = 1,3; do n = 1,3 temp33_Complex(m,n) = sum(gamma_hat(i,j,k,m,n,:,:) * workfft(i,j,k,:,:)) @@ -477,7 +481,9 @@ program mpie_spectral workfft(i,j,k,:,:) = temp33_Complex(:,:) enddo; enddo; enddo workfft(1,1,1,:,:) = defgrad_av - math_I3 - err_div = err_div/real((prodnn/resolution(1)*(resolution(1)/2+1)), pReal)/sigma0 !weighting of error + + ! err_div = err_div/real((prodnn/resolution(1)*(resolution(1)/2+1)), pReal)/sigma0 !weighting of error + err_div = err_div/sigma0 !weighting of error do m = 1,3; do n = 1,3 call dfftw_execute_dft_c2r(plan_fft(2,m,n), workfft(:,:,:,m,n),ddefgrad(:,:,:)) @@ -495,8 +501,8 @@ program mpie_spectral print '(2(a,E8.2))', ' error divergence ',err_div,' Tol. = ', err_div_tol print '(2(a,E8.2))', ' error stress ',err_stress,' Tol. = ', err_stress_tol print '(2(a,E8.2))', ' error deformation gradient ',err_defgrad,' Tol. = ', err_defgrad_tol - - if(err_stress > err_stress_tol .or. err_defgrad > err_defgrad_tol .and. err_div < err_div_tol) then ! change to calculation of BCs, reset damper etc. + + if((err_stress > err_stress_tol .or. err_defgrad > err_defgrad_tol) .and. err_div < err_div_tol) then ! change to calculation of BCs, reset damper etc. calcmode = 0 defgradAimCorr = 0.0_pReal damper = damper * 0.9_pReal @@ -504,88 +510,19 @@ program mpie_spectral end select enddo ! end looping when convergency is achieved - do i=1, prodnn !write to output file - write(538,*) materialpoint_results(:,1,i) - enddo + write(538) materialpoint_results(:,1,:) !write to output file - write(539,'(E12.6,a,E12.6)'),log(defgrad_av(3,3)),' ', cstress_av(3,3) - print '(a,x,f12.7)' ,' Determinant of Deformation Aim:', math_det3x3(defgradAim) + print '(a,x,f12.7)' , ' Determinant of Deformation Aim:', math_det3x3(defgradAim) print '(a,/,3(3(f12.7,x)/))', ' Deformation Aim: ',defgradAim(1:3,:) print '(a,/,3(3(f12.7,x)/))', ' Deformation Gradient: ',defgrad_av(1:3,:) print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress [MPa]: ',cstress_av(1:3,:)/1.e6 print '(A)', '************************************************************' - -! Postprocessing (gsmh output) - - temp33_Real(1,:) = 0.0_pReal; temp33_Real(1,3) = -(real(resolution(3))/meshdimension(3)) ! start just below origin - - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - if((j==1).and.(i==1)) then - temp33_Real(1,:) = temp33_Real(1,:) + math_mul33x3(defgrad(i,j,k,:,:),& - (/0.0_pReal,0.0_pReal,(real(resolution(3))/meshdimension(3))/)) - temp33_Real(2,:) = temp33_Real(1,:) - temp33_Real(3,:) = temp33_Real(1,:) - displacement(i,j,k,:) = temp33_Real(1,:) - else - if(i==1) then - temp33_Real(2,:) = temp33_Real(2,:) + math_mul33x3(defgrad(i,j,k,:,:),& - (/0.0_pReal,(real(resolution(2))/meshdimension(2)),0.0_pReal/)) - temp33_Real(3,:) = temp33_Real(2,:) - displacement(i,j,k,:) = temp33_Real(2,:) - else - temp33_Real(3,:) = temp33_Real(3,:) + math_mul33x3(defgrad(i,j,k,:,:),& - (/(real(resolution(1))/meshdimension(1)),0.0_pReal,0.0_pReal/)) - displacement(i,j,k,:) = temp33_Real(3,:) - endif - endif - enddo; enddo; enddo - - write(nrloadcase, *) loadcase; write(nriter, *) iter; write(nrstep, *) steps - open(589,file = 'stress' //trim(adjustl(nrloadcase))//'-'//trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh') - open(588,file = 'disgrad'//trim(adjustl(nrloadcase))//'-'//trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh') - write(589, '(4(A, /), I10)'), '$MeshFormat', '2.1 0 8', '$EndMeshFormat', '$Nodes', prodnn - write(588, '(4(A, /), I10)'), '$MeshFormat', '2.1 0 8', '$EndMeshFormat', '$Nodes', prodnn - - ielem = 0_pInt - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - write(589, '(I10, 3(tr2, E12.6))'), ielem, displacement(i,j,k,:) !for deformed configuration - write(588, '(I10, 3(tr2, E12.6))'), ielem, displacement(i,j,k,:) - ! write(589, '(4(I10,tr2))'), ielem, i-1,j-1,k-1 !for undeformed configuration - ! write(588, '(4(I10,tr2))'), ielem, i-1,j-1,k-1 - enddo; enddo; enddo - - write(589, '(2(A, /), I10)'), '$EndNodes', '$Elements', prodnn - write(588, '(2(A, /), I10)'), '$EndNodes', '$Elements', prodnn - - do i = 1, prodnn - write(589, '(I10, A, I10)'), i, ' 15 2 1 2', i - write(588, '(I10, A, I10)'), i, ' 15 2 1 2', i - enddo - - write(589, '(A)'), '$EndElements' - write(588, '(A)'), '$EndElements' - write(589, '(8(A, /), I10)'), '$NodeData', '1','"'//trim(adjustl('stress'//trim(adjustl(nrloadcase))//'-'//& - trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh'))//'"','1','0.0', '3', '0', '9', prodnn - write(588, '(8(A, /), I10)'), '$NodeData', '1','"'//trim(adjustl('disgrad'//trim(adjustl(nrloadcase))//'-'//& - trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh'))//'"','1','0.0', '3', '0', '9', prodnn - ielem = 0_pInt - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - write(589, '(i10, 9(tr2, E14.8))'), ielem, cstress_field(i,j,k,:,:) - write(588, '(i10, 9(tr2, E14.8))'), ielem, defgrad(i,j,k,:,:) - math_I3 - enddo; enddo; enddo - - write(589, *), '$EndNodeData' - write(588, *), '$EndNodeData' - close(589); close(588) enddo ! end looping over steps in current loadcase enddo ! end looping over loadcases -close(539); close(538) - -do i=1,2; do m = 1,3; do n = 1,3 - call dfftw_destroy_plan(plan_fft(i,m,n)) -enddo; enddo; enddo + close(538) + do i=1,2; do m = 1,3; do n = 1,3 + call dfftw_destroy_plan(plan_fft(i,m,n)) + enddo; enddo; enddo end program mpie_spectral diff --git a/code/mpie_spectral2d.f90 b/code/mpie_spectral2d.f90 new file mode 100644 index 000000000..b8a951081 --- /dev/null +++ b/code/mpie_spectral2d.f90 @@ -0,0 +1,607 @@ +!* $Id: mpie_spectral2d.f90 665 2010-10-13 16:04:44Z MPIE\m.diehl $ +!******************************************************************** +! Material subroutine for BVP solution using spectral method +! Version for 2D Problems, suitable for testing and implementation of new features +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Not working by now due to changes on other routines +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! written by P. Eisenlohr, +! F. Roters, +! L. Hantcherli, +! W.A. Counts +! D.D. Tjahjanto +! C. Kords +! M. Diehl +! R. Lebensohn +! +! MPI fuer Eisenforschung, Duesseldorf +! +!******************************************************************** +! Usage: +! - start program with mpie_spectral PathToMeshFile/NameOfMesh.mesh +! PathToLoadFile/NameOfLoadFile.load +! - PathToLoadFile will be the working directory +! - make sure the file "material.config" exists in the working +! directory +!******************************************************************** +program mpie_spectral +!******************************************************************** + + use mpie_interface + use prec, only: pInt, pReal + use IO + use math + use CPFEM, only: CPFEM_general + use numerics, only: relevantStrain, rTol_crystalliteStress + + implicit none + include 'fftw3.f' !header file for fftw3 (declaring variables). Library file is also needed + +! variables to read from loadcase and mesh file + real(pReal), dimension(9) :: valuevector ! stores information temporarily from loadcase file + integer(pInt), parameter :: maxNchunksInput = 24 ! 4 identifiers, 18 values for the matrices and 2 scalars + integer(pInt), dimension (1+maxNchunksInput*2) :: posInput + integer(pInt), parameter :: maxNchunksMesh = 7 ! 4 identifiers, 3 values + integer(pInt), dimension (1+2*maxNchunksMesh) :: posMesh + integer(pInt) unit, N_l, N_s, N_t, N_n ! numbers of identifiers + character(len=1024) path, line + logical gotResolution,gotDimension,gotHomogenization + logical, dimension(9) :: bc_maskvector + +! variables storing information from loadcase file + real(pReal) timeinc + real(pReal), dimension (:,:,:), allocatable :: bc_velocityGrad, & + bc_stress ! velocity gradient and stress BC + real(pReal), dimension(:), allocatable :: bc_timeIncrement ! length of increment + integer(pInt) N_Loadcases, steps + integer(pInt), dimension(:), allocatable :: bc_steps ! number of steps + logical, dimension(:,:,:,:), allocatable :: bc_mask ! mask of boundary conditions + +! variables storing information from mesh file + real(pReal) wgt + real(pReal), dimension(3) :: meshdimension + integer(pInt) homog, prodnn + integer(pInt), dimension(3) :: resolution + +! stress etc. + real(pReal), dimension(3,3) :: ones, zeroes, temp33_Real, damper,& + pstress, pstress_av, cstress_av, defgrad_av,& + defgradAim, defgradAimOld, defgradAimCorr, defgradAimCorrPrev,& + mask_stress, mask_defgrad + real(pReal), dimension(3,3,3,3) :: dPdF, c0, s0 + real(pReal), dimension(6) :: cstress ! cauchy stress in Mandel notation + real(pReal), dimension(6,6) :: dsde, c066, s066 + real(pReal), dimension(:,:,:,:), allocatable :: defgradold, cstress_field, defgrad + complex(pReal), dimension(:,:,:,:), allocatable :: pstress_field, tau + complex(pReal), dimension(:,:), allocatable :: ddefgrad + +! variables storing information for spectral method + complex(pReal), dimension(:,:,:,:), allocatable :: workfft + complex(pReal), dimension(3,3) :: temp33_Complex + real(pReal), dimension(3,3) :: xinormdyad + real(pReal), dimension(:,:,:,:,:,:), allocatable :: gamma_hat + real(pReal), dimension(:,:,:), allocatable :: xi + integer(pInt), dimension(2) :: k_s + integer*8, dimension(3,3,3) :: plan_fft + +! convergence etc. + real(pReal) err_div, err_stress, err_defgrad + real(pReal) err_div_tol, err_stress_tol, err_stress_tolrel, sigma0 + integer(pInt) itmax, ierr + logical errmatinv + +! loop variables etc. + real(pReal) guessmode ! flip-flop to guess defgrad fluctuation field evolution + integer(pInt) i, j, k, l, m, n, p + integer(pInt) loadcase, ielem, iter, calcmode, CPFEM_mode + + real(pReal) temperature ! not used, but needed for call to CPFEM_general + +!gmsh output + character(len=1024) :: nriter + character(len=1024) :: nrstep + character(len=1024) :: nrloadcase + real(pReal), dimension(:,:,:), allocatable :: displacement +!gmsh output + +!Initializing + bc_maskvector = '' + unit = 234_pInt + + ones = 1.0_pReal + zeroes = 0.0_pReal + + N_l = 0_pInt + N_s = 0_pInt + N_t = 0_pInt + N_n = 0_pInt + + resolution = 1_pInt; meshdimension = 0.0_pReal + + err_div_tol = 1.0e-4 + itmax = 250_pInt + err_stress_tolrel=0.01 + + temperature = 300.0_pReal + + gotResolution =.false.; gotDimension =.false.; gotHomogenization = .false. + + if (IargC() /= 2) call IO_error(102) ! check for correct number of given arguments + +! Reading the loadcase file and assign variables + path = getLoadcaseName() + print*,'Loadcase: ',trim(path) + print*,'Workingdir: ',trim(getSolverWorkingDirectoryName()) + + if (.not. IO_open_file(unit,path)) call IO_error(45,ext_msg = path) + + rewind(unit) + do + read(unit,'(a1024)',END = 101) line + if (IO_isBlank(line)) cycle ! skip empty lines + posInput = IO_stringPos(line,maxNchunksInput) + do i = 1, maxNchunksInput, 1 + select case (IO_lc(IO_stringValue(line,posInput,i))) + case('l','velocitygrad') + N_l = N_l+1 + case('s','stress') + N_s = N_s+1 + case('t','time','delta') + N_t = N_t+1 + case('n','incs','increments','steps') + N_n = N_n+1 + end select + enddo ! count all identifiers to allocate memory and do sanity check + if ((N_l /= N_s).or.(N_s /= N_t).or.(N_t /= N_n)) & ! sanity check + call IO_error(46,ext_msg = path) !error message for incomplete input file + + enddo + +! allocate memory depending on lines in input file +101 N_Loadcases = N_l + + allocate (bc_velocityGrad(3,3,N_Loadcases)); bc_velocityGrad = 0.0_pReal + allocate (bc_stress(3,3,N_Loadcases)); bc_stress = 0.0_pReal + allocate (bc_mask(3,3,2,N_Loadcases)); bc_mask = .false. + allocate (bc_timeIncrement(N_Loadcases)); bc_timeIncrement = 0.0_pReal + allocate (bc_steps(N_Loadcases)); bc_steps = 0_pInt + + rewind(unit) + i = 0_pInt + do + read(unit,'(a1024)',END = 200) line + if (IO_isBlank(line)) cycle ! skip empty lines + i = i + 1 + posInput = IO_stringPos(line,maxNchunksInput) + do j = 1,maxNchunksInput,2 + select case (IO_lc(IO_stringValue(line,posInput,j))) + case('l','velocitygrad') + valuevector = 0.0_pReal + forall (k = 1:9) bc_maskvector(k) = IO_stringValue(line,posInput,j+k) /= '#' + do k = 1,9 + if (bc_maskvector(k)) valuevector(k) = IO_floatValue(line,posInput,j+k) ! assign values for the velocity gradient matrix + enddo + bc_mask(:,:,1,i) = reshape(bc_maskvector,(/3,3/)) + bc_velocityGrad(:,:,i) = reshape(valuevector,(/3,3/)) + case('s','stress') + valuevector = 0.0_pReal + forall (k = 1:9) bc_maskvector(k) = IO_stringValue(line,posInput,j+k) /= '#' + do k = 1,9 + if (bc_maskvector(k)) valuevector(k) = IO_floatValue(line,posInput,j+k) ! assign values for the bc_stress matrix + enddo + bc_mask(:,:,2,i) = reshape(bc_maskvector,(/3,3/)) + bc_stress(:,:,i) = reshape(valuevector,(/3,3/)) + case('t','time','delta') ! increment time + bc_timeIncrement(i) = IO_floatValue(line,posInput,j+1) + case('n','incs','increments','steps') ! bc_steps + bc_steps(i) = IO_intValue(line,posInput,j+1) + end select + enddo; enddo + +200 close(unit) + + do i = 1, N_Loadcases + if (any(bc_mask(:,:,1,i) == bc_mask(:,:,2,i))) call IO_error(47,i) ! bc_mask consistency + print '(a,/,3(3(f12.6,x)/))','L',bc_velocityGrad(:,:,i) + print '(a,/,3(3(f12.6,x)/))','bc_stress',bc_stress(:,:,i) + print '(a,/,3(3(l,x)/))','bc_mask for velocitygrad',bc_mask(:,:,1,i) + print '(a,/,3(3(l,x)/))','bc_mask for stress',bc_mask(:,:,2,i) + print *,'time',bc_timeIncrement(i) + print *,'incs',bc_steps(i) + print *, '' + enddo + +!read header of mesh file to get the information needed before the complete mesh file is intepretated by mesh.f90 + path = getSolverJobName() + print*,'JobName: ',trim(path) + if (.not. IO_open_file(unit,trim(path)//InputFileExtension)) call IO_error(101,ext_msg = path) + + rewind(unit) + do + read(unit,'(a1024)',END = 100) line + if (IO_isBlank(line)) cycle ! skip empty lines + posMesh = IO_stringPos(line,maxNchunksMesh) + + select case ( IO_lc(IO_StringValue(line,posMesh,1)) ) + case ('dimension') + gotDimension = .true. + do i = 2,6,2 + select case (IO_lc(IO_stringValue(line,posMesh,i))) + case('x') + meshdimension(1) = IO_floatValue(line,posMesh,i+1) + case('y') + meshdimension(2) = IO_floatValue(line,posMesh,i+1) + case('z') + meshdimension(3) = IO_floatValue(line,posMesh,i+1) + end select + enddo + case ('homogenization') + gotHomogenization = .true. + homog = IO_intValue(line,posMesh,2) + case ('resolution') + gotResolution = .true. + do i = 2,6,2 + select case (IO_lc(IO_stringValue(line,posMesh,i))) + case('a') + resolution(1) = IO_intValue(line,posMesh,i+1) + case('b') + resolution(2) = IO_intValue(line,posMesh,i+1) + case('c') + resolution(3) = IO_intValue(line,posMesh,i+1) + end select + enddo + end select + if (gotDimension .and. gotHomogenization .and. gotResolution) exit + if (resolution(3) /=1) exit + enddo + 100 close(unit) + + print '(a,/,i4,i4,i4)','resolution a b c', resolution + print '(a,/,f6.1,f6.1,f6.1)','dimension x y z', meshdimension + print *,'homogenization',homog + print *, '' + + allocate (workfft(resolution(1),resolution(2),3,3)); workfft = 0.0_pReal + allocate (gamma_hat(resolution(1),resolution(2),3,3,3,3)); gamma_hat = 0.0_pReal + allocate (xi(resolution(1),resolution(2),3)); xi = 0.0_pReal + allocate (pstress_field(resolution(1),resolution(2),3,3)); pstress_field = 0.0_pReal + allocate (cstress_field(resolution(1),resolution(2),3,3)); cstress_field = 0.0_pReal + allocate (tau(resolution(1),resolution(2),3,3)); tau = 0.0_pReal + allocate (displacement(resolution(1),resolution(2),3)); displacement = 0.0_pReal + allocate (defgrad(resolution(1),resolution(2),3,3)); defgrad = 0.0_pReal + allocate (defgradold(resolution(1),resolution(2),3,3)); defgradold = 0.0_pReal + allocate (ddefgrad(resolution(1),resolution(2))); ddefgrad = 0.0_pReal + +! Initialization of fftw (see manual on fftw.org for more details) + call dfftw_init_threads(ierr) + call dfftw_plan_with_nthreads(4) + do m = 1,3; do n = 1,3 + call dfftw_plan_dft_2d(plan_fft(1,m,n),resolution(1),resolution(2),& + cstress_field(:,:,m,n), workfft(:,:,m,n), FFTW_PATIENT, FFTW_FORWARD) !only for calculation of div (P) + call dfftw_plan_dft_2d(plan_fft(2,m,n),resolution(1),resolution(2),& + tau(:,:,m,n), workfft(:,:,m,n), FFTW_PATIENT, FFTW_FORWARD) + call dfftw_plan_dft_2d(plan_fft(3,m,n),resolution(1),resolution(2),& + workfft(:,:,m,n), ddefgrad(:,:), FFTW_PATIENT, FFTW_BACKWARD) + enddo; enddo + + prodnn = resolution(1)*resolution(2) + wgt = 1_pReal/real(prodnn, pReal) + defgradAim = math_I3 + defgradAimOld = math_I3 + defgrad_av = math_I3 +! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field + ielem = 0_pInt + c066 = 0.0_pReal + do j = 1, resolution(3); do i = 1, resolution(2) + defgradold(i,j,:,:) = math_I3 !no deformation at the beginning + defgrad(i,j,:,:) = math_I3 + ielem = ielem +1 + call CPFEM_general(2,math_I3,math_I3,temperature,0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF) + c066 = c066 + dsde + enddo; enddo + c066 = c066 * wgt + c0 = math_mandel66to3333(c066) + call math_invert(6, c066, s066,i, errmatinv) + s0 = math_mandel66to3333(s066) + +!calculation of xinormdyad (to calculate gamma_hat) and xi (waves, for proof of equilibrium) + + do j = 1, resolution(2) + k_s(2) = j-1 + if(j > resolution(2)/2+1) k_s(2) = k_s(2)-resolution(2) + do i = 1, resolution(1) + k_s(1) = i-1 + if(i > resolution(1)/2+1) k_s(1) = k_s(1)-resolution(1) + xi(i,j,3) = 0.0_pReal + xi(i,j,2) = real(k_s(2), pReal)/meshdimension(2) + xi(i,j,1) = real(k_s(1), pReal)/meshdimension(1) + if (any(xi(i,j,:) /= 0.0_pReal)) then + do l = 1,2; do m = 1,2 + xinormdyad(l,m) = xi(i,j, l)*xi(i,j, m)/sum(xi(i,j,:)**2) + enddo; enddo + else + xinormdyad = 0.0_pReal + endif + temp33_Real = math_mul3333xx33(c0, xinormdyad) + temp33_Real = math_inv3x3(temp33_Real) + do l=1,3; do m=1,3; do n=1,3; do p=1,3 + gamma_hat(i,j, l,m,n,p) = - temp33_Real(l,n) * xinormdyad(m,p) + ! gamma_hat(i,j,k, l,m,n,p) = - 0.5_pReal * temp33_Real(l,n) * xinormdyad(m,p)& ! symmetrization???????? + ! - 0.5_pReal * temp33_Real(m,n) * xinormdyad(l,p) + enddo; enddo; enddo; enddo + enddo; enddo + + open(539,file='stress-strain.out') +! Initialization done + +!************************************************************* +!Loop over loadcases defined in the loadcase file + do loadcase = 1, N_Loadcases +!************************************************************* + + timeinc = bc_timeIncrement(loadcase)/bc_steps(loadcase) + guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step + + mask_defgrad = merge(ones,zeroes,bc_mask(:,:,1,loadcase)) + mask_stress = merge(ones,zeroes,bc_mask(:,:,2,loadcase)) + damper = ones/10 +!************************************************************* +! loop oper steps defined in input file for current loadcase + do steps = 1, bc_steps(loadcase) +!************************************************************* + temp33_Real = defgradAim + defgradAim = defgradAim & ! update macroscopic displacement gradient (defgrad BC) + + guessmode * mask_stress * (defgradAim - defgradAimOld) & + + math_mul33x33(bc_velocityGrad(:,:,loadcase), defgradAim)*timeinc + defgradAimOld = temp33_Real + + do j = 1, resolution(2); do i = 1, resolution(1) + temp33_Real = defgrad(i,j,:,:) + defgrad(i,j,:,:) = defgrad(i,j,:,:)& ! old fluctuations as guess for new step, no fluctuations for new loadcase + + guessmode * (defgrad(i,j,:,:) - defgradold(i,j,:,:))& + + (1.0_pReal-guessmode) * math_mul33x33(bc_velocityGrad(:,:,loadcase),defgradold(i,j,:,:))*timeinc + defgradold(i,j,:,:) = temp33_Real + enddo; enddo + + guessmode = 1.0_pReal ! keep guessing along former trajectory during same loadcase + calcmode = 0_pInt ! start calculation of BC fullfillment + CPFEM_mode = 1_pInt ! winding forward + iter = 0_pInt + err_div= 2_pReal * err_div_tol ! go into loop + defgradAimCorr = 0.0_pReal ! reset damping calculation + damper = damper * 0.9_pReal + +!************************************************************* +! convergence loop + do while( iter <= itmax .and. & + (err_div > err_div_tol .or. & + err_stress > err_stress_tol)) + iter = iter + 1 + print '(A,I5.5,tr2,A,I5.5)', ' Step = ',steps,'Iteration = ',iter +!************************************************************* + +! adjust defgrad to fulfill BCs + select case (calcmode) + case (0) + print *, 'Update Stress Field (constitutive evaluation P(F))' + ielem = 0_pInt + do j = 1, resolution(2); do i = 1, resolution(1) + ielem = ielem + 1 + call CPFEM_general(3, defgradold(i,j,:,:), defgrad(i,j,:,:),& + temperature,timeinc,ielem,1_pInt,& + cstress,dsde, pstress, dPdF) + enddo; enddo + + ielem = 0_pInt + do j = 1, resolution(2); do i = 1, resolution(1) + ielem = ielem + 1 + call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1, + defgradold(i,j,:,:), defgrad(i,j,:,:),& ! others get 2 (saves winding forward effort) + temperature,timeinc,ielem,1_pInt,& + cstress,dsde, pstress, dPdF) + CPFEM_mode = 2_pInt + pstress_field(i,j,:,:) = pstress + cstress_field(i,j,:,:) = math_mandel6to33(cstress) + enddo; enddo + + do m = 1,3; do n = 1,3 + pstress_av(m,n) = sum(pstress_field(:,:,m,n)) * wgt + cstress_av(m,n) = sum(cstress_field(:,:,m,n)) * wgt + defgrad_av(m,n) = sum(defgrad(:,:,m,n)) * wgt + enddo; enddo + + err_stress = maxval(abs(mask_stress * (cstress_av - bc_stress(:,:,loadcase)))) + err_stress_tol = maxval(abs(cstress_av))*err_stress_tolrel + + print*, 'Correcting deformation gradient to fullfill BCs' + defgradAimCorrPrev = defgradAimCorr + defgradAimCorr = -mask_stress * math_mul3333xx33(s0, (mask_stress*(cstress_av - bc_stress(:,:,loadcase)))) + + do m=1,3; do n =1,3 ! calculate damper (correction is far to strong) + if ( sign(1.0_pReal,defgradAimCorr(m,n))/=sign(1.0_pReal,defgradAimCorrPrev(m,n))) then + damper(m,n) = max(0.01_pReal,damper(m,n)*0.8) + else + damper(m,n) = min(1.0_pReal,damper(m,n) *1.2) + endif + enddo; enddo + defgradAimCorr = mask_Stress*(damper * defgradAimCorr) + defgradAim = defgradAim + defgradAimCorr + + do m = 1,3; do n = 1,3 + defgrad(:,:,m,n) = defgrad(:,:,m,n) + (defgradAim(m,n) - defgrad_av(m,n)) !anticipated target minus current state + enddo; enddo + err_div = 2 * err_div_tol + err_defgrad = maxval(abs(mask_defgrad * (defgrad_av - defgradAim))) + print '(a,/,3(3(f12.7,x)/))', ' Deformation Gradient: ',defgrad_av(1:3,:) + print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress [MPa]: ',cstress_av(1:3,:)/1.e6 + print '(a,E8.2)', ' error defgrad ',err_defgrad + print '(2(a,E8.2))', ' error stress ',err_stress,' Tol. = ', err_stress_tol*0.8 + if(err_stress < err_stress_tol*0.8) then + calcmode = 1 + endif + +! Using the spectral method to calculate the change of deformation gradient, check divergence of stress field in fourier space + case (1) + print *, 'Update Stress Field (constitutive evaluation P(F))' + ielem = 0_pInt + do j = 1, resolution(2); do i = 1, resolution(1) + ielem = ielem + 1 + call CPFEM_general(3, defgradold(i,j,:,:), defgrad(i,j,:,:),& + temperature,timeinc,ielem,1_pInt,& + cstress,dsde, pstress, dPdF) + enddo; enddo + + ielem = 0_pInt + do j = 1, resolution(2); do i = 1, resolution(1) + ielem = ielem + 1 + call CPFEM_general(2,& + defgradold(i,j,:,:), defgrad(i,j,:,:),& + temperature,timeinc,ielem,1_pInt,& + cstress,dsde, pstress, dPdF) + pstress_field(i,j,:,:) = pstress + cstress_field(i,j,:,:) = math_mandel6to33(cstress) + enddo; enddo + + do j = 1, resolution(2); do i = 1, resolution(1) + tau(i,j,:,:) = cstress_field(i,j,:,:) - math_mul3333xx33(c0, defgrad(i,j,:,:)-math_I3) + enddo; enddo + + print *, 'Calculating equilibrium using spectral method' + err_div = 0.0_pReal; sigma0 = 0.0_pReal + do m = 1,3; do n = 1,3 + call dfftw_execute_dft(plan_fft(1,m,n), cstress_field(:,:,m,n),workfft(:,:,m,n)) + if(n==3) sigma0 = max(sigma0, sum(abs(workfft(1,1,m,:)))) ! L infinity Norm of stress tensor + enddo; enddo + + do j = 1, resolution(2); do i = 1, resolution(1) + err_div = err_div + (maxval(abs(math_mul33x3_complex(workfft(i,j,:,:),xi(i,j,:))))) ! L infinity Norm of div(stress) + enddo; enddo + err_div = err_div/real(prodnn, pReal)/sigma0 !weighting of error + + do m = 1,3; do n = 1,3 + call dfftw_execute_dft(plan_fft(2,m,n), tau(:,:,m,n), workfft(:,:,m,n)) + enddo; enddo + + do j = 1, resolution(2); do i = 1, resolution(1) + temp33_Complex = 0.0_pReal + do m = 1,3; do n = 1,3 + temp33_Complex(m,n) = sum(gamma_hat(i,j,m,n,:,:) * workfft(i,j,:,:)) + enddo; enddo + workfft(i,j,:,:) = temp33_Complex(:,:) + enddo; enddo + workfft(1,1,:,:) = zeroes!???? + + do m = 1,3; do n = 1,3 + call dfftw_execute_dft(plan_fft(3,m,n), workfft(:,:,m,n),ddefgrad(:,:)) + defgrad(:,:,m,n) = defgrad_av(m,n) + real(ddefgrad, pReal) * wgt + pstress_av(m,n) = sum(pstress_field(:,:,m,n))*wgt + cstress_av(m,n) = sum(cstress_field(:,:,m,n))*wgt + defgrad_av(m,n) = sum(defgrad(:,:,m,n))*wgt + defgrad(:,:,m,n) = defgrad(:,:,m,n) + (defgradAim(m,n) - defgrad_av(m,n)) !anticipated target minus current state + enddo; enddo + + err_stress = maxval(abs(mask_stress * (cstress_av - bc_stress(:,:,loadcase)))) + err_stress_tol = maxval(abs(cstress_av))*err_stress_tolrel !accecpt relativ error specified + + print '(2(a,E8.2))', ' error divergence ',err_div,' Tol. = ', err_div_tol + print '(2(a,E8.2))', ' error stress ',err_stress,' Tol. = ', err_stress_tol + if(err_stress > err_stress_tol .and. err_div < err_div_tol) then ! change to calculation of BCs, reset damper etc. + calcmode = 0 + defgradAimCorr = 0.0_pReal + damper = damper * 0.9_pReal + endif + end select + enddo ! end looping when convergency is achieved + + write(539,'(E12.6,a,E12.6)'),defgrad_av(3,3)-1,' ', cstress_av(3,3) + print '(a,/,3(3(f12.7,x)/))', ' Deformation Gradient: ',defgrad_av(1:3,:) + print *, '' + print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress [MPa]: ',cstress_av(1:3,:)/1.e6 + print '(A)', '************************************************************' + +! Postprocessing (gsmh output) + + temp33_Real(1,:) = 0.0_pReal; temp33_Real(1,3) = -(real(resolution(3))/meshdimension(3)) ! start just below origin + k=1 + do j = 1, resolution(2); do i = 1, resolution(1) + if((j==1).and.(i==1)) then + temp33_Real(1,:) = temp33_Real(1,:) + math_mul33x3(defgrad(i,j,:,:),& + (/0.0_pReal,0.0_pReal,(real(resolution(3))/meshdimension(3))/)) + temp33_Real(2,:) = temp33_Real(1,:) + temp33_Real(3,:) = temp33_Real(1,:) + displacement(i,j,:) = temp33_Real(1,:) + else + if(i==1) then + temp33_Real(2,:) = temp33_Real(2,:) + math_mul33x3(defgrad(i,j,:,:),& + (/0.0_pReal,(real(resolution(2))/meshdimension(2)),0.0_pReal/)) + temp33_Real(3,:) = temp33_Real(2,:) + displacement(i,j,:) = temp33_Real(2,:) + else + temp33_Real(3,:) = temp33_Real(3,:) + math_mul33x3(defgrad(i,j,:,:),& + (/(real(resolution(1))/meshdimension(1)),0.0_pReal,0.0_pReal/)) + displacement(i,j,:) = temp33_Real(3,:) + endif + endif + enddo; enddo + + write(nrloadcase, *) loadcase; write(nriter, *) iter; write(nrstep, *) steps + open(589,file = 'stress' //trim(adjustl(nrloadcase))//'-'//trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh') + open(588,file = 'disgrad'//trim(adjustl(nrloadcase))//'-'//trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh') + write(589, '(4(A, /), I10)'), '$MeshFormat', '2.1 0 8', '$EndMeshFormat', '$Nodes', prodnn + write(588, '(4(A, /), I10)'), '$MeshFormat', '2.1 0 8', '$EndMeshFormat', '$Nodes', prodnn + + ielem = 0_pInt + do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) + ielem = ielem + 1 + write(589, '(I10, 3(tr2, E12.6))'), ielem, displacement(i,j,:) !for deformed configuration + write(588, '(I10, 3(tr2, E12.6))'), ielem, displacement(i,j,:) + ! write(589, '(4(I10,tr2))'), ielem, i-1,j-1,k-1 !for undeformed configuration + ! write(588, '(4(I10,tr2))'), ielem, i-1,j-1,k-1 + enddo; enddo; enddo + + write(589, '(2(A, /), I10)'), '$EndNodes', '$Elements', prodnn + write(588, '(2(A, /), I10)'), '$EndNodes', '$Elements', prodnn + + do i = 1, prodnn + write(589, '(I10, A, I10)'), i, ' 15 2 1 2', i + write(588, '(I10, A, I10)'), i, ' 15 2 1 2', i + enddo + + write(589, '(A)'), '$EndElements' + write(588, '(A)'), '$EndElements' + write(589, '(8(A, /), I10)'), '$NodeData', '1','"'//trim(adjustl('stress'//trim(adjustl(nrloadcase))//'-'//& + trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh'))//'"','1','0.0', '3', '0', '9', prodnn + write(588, '(8(A, /), I10)'), '$NodeData', '1','"'//trim(adjustl('disgrad'//trim(adjustl(nrloadcase))//'-'//& + trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh'))//'"','1','0.0', '3', '0', '9', prodnn + ielem = 0_pInt + do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) + ielem = ielem + 1 + write(589, '(i10, 9(tr2, E14.8))'), ielem, cstress_field(i,j,:,:) + write(588, '(i10, 9(tr2, E14.8))'), ielem, defgrad(i,j,:,:) - math_I3 + enddo; enddo; enddo + + write(589, *), '$EndNodeData' + write(588, *), '$EndNodeData' + close(589); close(588) + enddo ! end looping over steps in current loadcase + enddo ! end looping over loadcases +close(539) + +do i=1,3; do m = 1,3; do n = 1,3 + call dfftw_destroy_plan(plan_fft(i,m,n)) +enddo; enddo; enddo + +end program mpie_spectral + +!******************************************************************** +! quit subroutine to satisfy IO_error +! +!******************************************************************** +subroutine quit(id) + use prec + implicit none + + integer(pInt) id + + stop +end subroutine \ No newline at end of file diff --git a/code/mpie_spectral_interface.f90 b/code/mpie_spectral_interface.f90 index 2c2d0a70f..5f83ec8c0 100644 --- a/code/mpie_spectral_interface.f90 +++ b/code/mpie_spectral_interface.f90 @@ -4,7 +4,8 @@ MODULE mpie_interface use prec, only: pInt, pReal character(len=64), parameter :: FEsolver = 'Spectral' - character(len=5), parameter :: InputFileExtension = '.mesh' + character(len=5), parameter :: InputFileExtension = '.geom' + character(len=4), parameter :: LogFileExtension = '.log' !until now, we don't have a log file. But IO.f90 requires it CONTAINS @@ -49,7 +50,7 @@ function getSolverWorkingDirectoryName() endfunction !******************************************************************** -! basename of meshfile from command line arguments +! basename of geometry file from command line arguments ! !******************************************************************** function getSolverJobName() @@ -69,7 +70,7 @@ function getSolverJobName() posSep = scan(outName,pathSep,back=.true.) if (posExt <= posSep) posExt = len_trim(outName)+1 ! no extension present - getSolverJobName = outName(1:posExt-1) ! path to mesh file (excl. extension) + getSolverJobName = outName(1:posExt-1) ! path to geometry file (excl. extension) if (scan(getSolverJobName,pathSep) /= 1) then ! relative path given as command line argument call getcwd(cwd)