From e62d083f7a2e9e76a48ff9e713dda54bae925957 Mon Sep 17 00:00:00 2001 From: Philip Eisenlohr Date: Thu, 22 Dec 2011 13:19:27 +0000 Subject: [PATCH] removed (virtually) dead single-precision branch of the spectral solver. --- code/DAMASK_spectral_single.f90 | 603 -------------------------------- code/makefile | 72 ++-- 2 files changed, 30 insertions(+), 645 deletions(-) delete mode 100644 code/DAMASK_spectral_single.f90 diff --git a/code/DAMASK_spectral_single.f90 b/code/DAMASK_spectral_single.f90 deleted file mode 100644 index 9adb0914d..000000000 --- a/code/DAMASK_spectral_single.f90 +++ /dev/null @@ -1,603 +0,0 @@ -! Copyright 2011 Max-Planck-Institut für Eisenforschung GmbH -! -! This file is part of DAMASK, -! the Düsseldorf Advanced MAterial Simulation Kit. -! -! DAMASK is free software: you can redistribute it and/or modify -! it under the terms of the GNU General Public License as published by -! the Free Software Foundation, either version 3 of the License, or -! (at your option) any later version. -! -! DAMASK is distributed in the hope that it will be useful, -! but WITHOUT ANY WARRANTY; without even the implied warranty of -! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -! GNU General Public License for more details. -! -! You should have received a copy of the GNU General Public License -! along with DAMASK. If not, see . -! -!############################################################## -!* $Id: mpie_spectral.f90 769 2011-02-21 14:37:38Z MPIE\m.diehl $ -!******************************************************************** -! Material subroutine for BVP solution using spectral method -! -! 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 PathToGeomFile/NameOfGeom.geom -! PathToLoadFile/NameOfLoadFile.load -! - PathToGeomFile will be the working directory -! - make sure the file "material.config" exists in the working -! directory. For further configuration use "numerics.config" -!******************************************************************** -program DAMASK_spectral -!******************************************************************** - - use DAMASK_interface - use prec, only: pInt, pReal - use IO - use math - use CPFEM, only: CPFEM_general, CPFEM_initAll - use numerics, only: err_div_tol, err_stress_tol, err_stress_tolrel, err_defgrad_tol,& - itmax, memory_efficient, mpieNumThreadsInt - 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 files are also needed -! compile FFTW 3.2.2 with ./configure --enable-threads -! 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 :: 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 - 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 geom file - real(pReal) wgt - real(pReal), dimension(3) :: geomdimension - integer(pInt) homog - 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 ! Mandel notation of 4th order tensors - real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold - real(pReal), dimension(:,:,:,:), allocatable :: coordinates - -! variables storing information for spectral method - complex(pReal) :: img - complex(pReal), dimension(3,3) :: temp33_Complex - real(pReal), dimension(3,3) :: xinormdyad - real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat - real(pReal), dimension(3) :: xi, xi_central - integer(pInt), dimension(3) :: k_s - integer*8, dimension(2) :: plan_fft - -! loop variables, convergence etc. - real(pReal) guessmode, err_div, err_stress, err_defgrad, sigma0 - integer(pInt) i, j, k, l, m, n, p - integer(pInt) loadcase, ielem, iter, calcmode, CPFEM_mode, ierr - logical errmatinv - - real(pReal) temperature ! not used, but needed for call to CPFEM_general - -!Initializing -!$ call omp_set_num_threads(mpieNumThreadsInt) ! set number of threads for parallel execution set by MPIE_NUM_THREADS - - bc_maskvector = '' - unit = 234_pInt - ones = 1.0_pReal; zeroes = 0.0_pReal - img = cmplx(0.0,1.0) - - N_l = 0_pInt; N_s = 0_pInt - N_t = 0_pInt; N_n = 0_pInt - gotResolution =.false.; gotDimension =.false.; gotHomogenization = .false. - resolution = 1_pInt; geomdimension = 0.0_pReal - - temperature = 300.0_pReal - - if (IargC() /= 2) call IO_error(102) ! check for correct number of given arguments - -! Reading the loadcase file and assign variables - path = getLoadcaseName() - print '(a,/,a)', 'Loadcase: ',trim(path) - print '(a,/,a)', 'Workingdir: ',trim(getSolverWorkingDirectoryName()) - print '(a,/,a)', 'SolverJobName: ',trim(getSolverJobName()) - - 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 - enddo - -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. - 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) = transpose(reshape(bc_maskvector,(/3,3/))) - bc_velocityGrad(:,:,i) = math_transpose3x3(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) = transpose(reshape(bc_maskvector,(/3,3/))) - bc_stress(:,:,i) = math_transpose3x3(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(46,i) ! bc_mask consistency - if (bc_timeIncrement(i) < 0.0_pReal) call IO_error(47,i) ! negative time increment forbidden - if (bc_steps(i) < 1_pInt) call IO_error(48,i) ! non-positive increments requested - print '(a,/,3(3(f12.6,x)/))','L:' ,math_transpose3x3(bc_velocityGrad(:,:,i)) - print '(a,/,3(3(f12.6,x)/))','bc_stress:',math_transpose3x3(bc_stress(:,:,i)) - print '(a,/,3(3(l,x)/))', 'bc_mask for velocitygrad:',transpose(bc_mask(:,:,1,i)) - print '(a,/,3(3(l,x)/))', 'bc_mask for stress:' ,transpose(bc_mask(:,:,2,i)) - print '(a,f12.6)','time: ',bc_timeIncrement(i) - print '(a,i5)','incs: ',bc_steps(i) - print *, '' - enddo - -!read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90 - path = getModelName() - print '(a,a)', 'GeomName: ',trim(path) - if (.not. IO_open_file(unit,trim(path)//InputFileExtension)) call IO_error(101,ext_msg = trim(path)//InputFileExtension) - - rewind(unit) - do - read(unit,'(a1024)',END = 100) line - if (IO_isBlank(line)) cycle ! skip empty lines - posGeom = IO_stringPos(line,maxNchunksGeom) - - 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,posGeom,i))) - case('x') - geomdimension(1) = IO_floatValue(line,posGeom,i+1) - case('y') - geomdimension(2) = IO_floatValue(line,posGeom,i+1) - case('z') - geomdimension(3) = IO_floatValue(line,posGeom,i+1) - end select - enddo - case ('homogenization') - gotHomogenization = .true. - homog = IO_intValue(line,posGeom,2) - case ('resolution') - gotResolution = .true. - do i = 2,6,2 - select case (IO_lc(IO_stringValue(line,posGeom,i))) - case('a') - resolution(1) = IO_intValue(line,posGeom,i+1) - case('b') - resolution(2) = IO_intValue(line,posGeom,i+1) - case('c') - resolution(3) = IO_intValue(line,posGeom,i+1) - end select - enddo - end select - if (gotDimension .and. gotHomogenization .and. gotResolution) exit - enddo - 100 close(unit) - - if(mod(resolution(1),2)/=0 .or. mod(resolution(2),2)/=0 .or. mod(resolution(3),2)/=0) call IO_error(103) - - print '(a,/,i4,i4,i4)','resolution a b c:', resolution - print '(a,/,f6.1,f6.1,f6.1)','dimension x y z:', geomdimension - print '(a,i4)','homogenization: ',homog - - 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 (coordinates(3,resolution(1),resolution(2),resolution(3))); coordinates = 0.0_pReal - - wgt = 1.0_pReal/real(resolution(1)*resolution(2)*resolution(3), 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 - 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 - coordinates(1:3,i,j,k) = mesh_ipCenterOfGravity(1:3,1,ielem) ! set to initial coordinates (SHOULD BE UPDATED TO CURRENT POSITION IN FUTURE REVISIONS!!!) - call CPFEM_general(2,coordinates(1:3,i,j,k),math_I3,math_I3,temperature,0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF) - c066 = c066 + dsde - enddo; enddo; enddo - c066 = c066 * wgt - c0 = math_mandel66to3333(c066) - call math_invert(6, c066, s066,i, errmatinv) - if(errmatinv) call IO_error(800) !Matrix inversion error - s0 = math_mandel66to3333(s066) - - if(memory_efficient) then ! allocate just single fourth order tensor - allocate (gamma_hat(1,1,1,3,3,3,3)); gamma_hat = 0.0_pReal - else ! precalculation of gamma_hat field - allocate (gamma_hat(resolution(1)/2+1,resolution(2),resolution(3),3,3,3,3)); gamma_hat = 0.0_pReal - do k = 1, resolution(3) - k_s(3) = k-1 - if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3) - 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)/2+1 - k_s(1) = i-1 - xi(3) = 0.0_pReal !for the 2D case - if(resolution(3) > 1) xi(3) = real(k_s(3), pReal)/geomdimension(3) !3D case - xi(2) = real(k_s(2), pReal)/geomdimension(2) - xi(1) = real(k_s(1), pReal)/geomdimension(1) - if (any(xi /= 0.0_pReal)) then - do l = 1,3; do m = 1,3 - xinormdyad(l,m) = xi(l)*xi(m)/sum(xi**2) - enddo; enddo - temp33_Real = math_inv3x3(math_mul3333xx33(c0, xinormdyad)) - else - xinormdyad = 0.0_pReal - temp33_Real = 0.0_pReal - endif - 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) = - 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *& - (xinormdyad(m,p)+xinormdyad(p,m)) - enddo; enddo; enddo; enddo - enddo; enddo; enddo - endif - -! calculate xi for the calculation of divergence in Fourier space (central frequency) - xi_central(3) = 0.0_pReal !2D case - if(resolution(3) > 1) xi_central(3) = real(resolution(3)/2, pReal)/geomdimension(3) !3D case - xi_central(2) = real(resolution(2)/2, pReal)/geomdimension(2) - xi_central(1) = real(resolution(1)/2, pReal)/geomdimension(1) - - allocate (workfft(resolution(1)+2,resolution(2),resolution(3),3,3)); workfft = 0.0_pReal - -! Initialization of fftw (see manual on fftw.org for more details) - call sfftw_init_threads(ierr) - if(ierr == 0) call IO_error(104,ierr) - call sfftw_plan_with_nthreads(mpieNumThreadsInt) - call sfftw_plan_many_dft_r2c(plan_fft(1),3,(/resolution(1),resolution(2),resolution(3)/),9,& - workfft,(/resolution(1) +2,resolution(2),resolution(3)/),1,(resolution(1) +2)*resolution(2)*resolution(3),& - workfft,(/resolution(1)/2+1,resolution(2),resolution(3)/),1,(resolution(1)/2+1)*resolution(2)*resolution(3),FFTW_PATIENT) - call sfftw_plan_many_dft_c2r(plan_fft(2),3,(/resolution(1),resolution(2),resolution(3)/),9,& - workfft,(/resolution(1)/2+1,resolution(2),resolution(3)/),1,(resolution(1)/2+1)*resolution(2)*resolution(3),& - workfft,(/resolution(1) +2,resolution(2),resolution(3)/),1,(resolution(1) +2)*resolution(2)*resolution(3),FFTW_PATIENT) - -! write header of output file - open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())& - //'.spectralOut',form='UNFORMATTED') - write(538), 'load',trim(getLoadcaseName()) - write(538), 'workingdir',trim(getSolverWorkingDirectoryName()) - write(538), 'geometry',trim(getSolverJobName())//InputFileExtension - write(538), 'resolution',resolution - write(538), 'dimension',geomdimension - write(538), 'materialpoint_sizeResults', materialpoint_sizeResults - write(538), 'increments', sum(bc_steps) - write(538), 'eoh' - write(538) materialpoint_results(:,1,:) - write(538) materialpoint_results(:,1,:) !to be conform with t16 Marc format -! 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 k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - temp33_Real = defgrad(i,j,k,:,:) - defgrad(i,j,k,:,:) = defgrad(i,j,k,:,:)& ! old fluctuations as guess for new step, no fluctuations for new loadcase - + guessmode * (defgrad(i,j,k,:,:) - defgradold(i,j,k,:,:))& - + (1.0_pReal-guessmode) * math_mul33x33(bc_velocityGrad(:,:,loadcase),defgradold(i,j,k,:,:))*timeinc - defgradold(i,j,k,:,:) = temp33_Real - enddo; enddo; enddo - - guessmode = 1.0_pReal ! keep guessing along former trajectory during same loadcase - if(all(bc_mask(:,:,1,loadcase))) then - calcmode = 1_pInt ! if no stress BC is given (calmode 0 is not needed) - else - calcmode = 0_pInt ! start calculation of BC fulfillment - endif - 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 .or. & - err_defgrad > err_defgrad_tol)) - iter = iter + 1_pInt - print*, ' ' - print '(3(A,I5.5,tr2))', ' Loadcase = ',loadcase, ' Step = ',steps,'Iteration = ',iter - cstress_av = 0.0_pReal - workfft = 0.0_pReal !needed because of the padding for FFTW -!************************************************************* - -! adjust defgrad to fulfill BCs - select case (calcmode) - case (0) - print *, 'Update Stress Field (constitutive evaluation P(F))' - ielem = 0_pInt - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - call CPFEM_general(3, coordinates(1:3,i,j,k),defgradold(i,j,k,:,:), defgrad(i,j,k,:,:),& - temperature,timeinc,ielem,1_pInt,& - cstress,dsde, pstress, dPdF) - enddo; enddo; enddo - - ielem = 0_pInt - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1_pInt - call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1, - coordinates(1:3,i,j,k), - 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 - workfft(i,j,k,:,:) = pstress - cstress_av = cstress_av + math_mandel6to33(cstress) - enddo; enddo; enddo - - cstress_av = cstress_av * wgt - do m = 1,3; do n = 1,3 - pstress_av(m,n) = sum(workfft(1:resolution(1),:,:,m,n)) * wgt - defgrad_av(m,n) = sum(defgrad(:,:,:,m,n)) * wgt - enddo; enddo - - err_stress = maxval(abs(mask_stress * (pstress_av - bc_stress(:,:,loadcase)))) - err_stress_tol = maxval(abs(pstress_av))*err_stress_tolrel - - print*, 'Correcting deformation gradient to fullfill BCs' - defgradAimCorrPrev = defgradAimCorr - defgradAimCorr = -mask_stress * math_mul3333xx33(s0, (mask_stress*(pstress_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:',math_transpose3x3(defgrad_av) - print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress / MPa: ' ,math_transpose3x3(cstress_av)/1.e6 - 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*0.8 - if(err_stress < err_stress_tol*0.8) then - calcmode = 1_pInt - 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 k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1_pInt - call CPFEM_general(3, coordinates(1:3,i,j,k),defgradold(i,j,k,:,:), defgrad(i,j,k,:,:),& - temperature,timeinc,ielem,1_pInt,& - cstress,dsde, pstress, dPdF) - enddo; enddo; enddo - ielem = 0_pInt - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1_pInt - call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1, - coordinates(1:3,i,j,k), - defgradold(i,j,k,:,:), defgrad(i,j,k,:,:),& - temperature,timeinc,ielem,1_pInt,& - cstress,dsde, pstress, dPdF) - CPFEM_mode = 2_pInt - workfft(i,j,k,:,:) = pstress - cstress_av = cstress_av + math_mandel6to33(cstress) - enddo; enddo; enddo - cstress_av = cstress_av * wgt - do m = 1,3; do n = 1,3 - pstress_av(m,n) = sum(workfft(1:resolution(1),:,:,m,n))*wgt - enddo; enddo - - print *, 'Calculating equilibrium using spectral method' - err_div = 0.0_pReal; sigma0 = 0.0_pReal - call sfftw_execute_dft_r2c(plan_fft(1),workfft,workfft) ! FFT of pstress - do m = 1,3 ! L infinity Norm of stress tensor - sigma0 = max(sigma0, sum(abs(workfft(1,1,1,m,:) + (workfft(2,1,1,m,:))*img))) - enddo - err_div = (maxval(abs(math_mul33x3_complex(workfft(resolution(1)+1,resolution(2)/2+1,resolution(3)/2+1,:,:)+& ! L infinity Norm of div(stress) - workfft(resolution(1)+2,resolution(2)/2+1,resolution(3)/2+1,:,:)*img,xi_central)))) - err_div = err_div/sigma0 !weighting of error - - if(memory_efficient) then ! memory saving version, in-time calculation of gamma_hat - do k = 1, resolution(3) - k_s(3) = k-1 - if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3) - 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)/2+1 - k_s(1) = i-1 - xi(3) = 0.0_pReal !for the 2D case - if(resolution(3) > 1) xi(3) = real(k_s(3), pReal)/geomdimension(3) !3D case - xi(2) = real(k_s(2), pReal)/geomdimension(2) - xi(1) = real(k_s(1), pReal)/geomdimension(1) - if (any(xi(:) /= 0.0_pReal)) then - do l = 1,3; do m = 1,3 - xinormdyad(l,m) = xi(l)*xi(m)/sum(xi**2) - enddo; enddo - temp33_Real = math_inv3x3(math_mul3333xx33(c0, xinormdyad)) - else - xinormdyad = 0.0_pReal - temp33_Real = 0.0_pReal - endif - do l=1,3; do m=1,3; do n=1,3; do p=1,3 - gamma_hat(1,1,1, l,m,n,p) = - 0.25_pReal*(temp33_Real(l,n)+temp33_Real(n,l))*& - (xinormdyad(m,p) +xinormdyad(p,m)) - enddo; enddo; enddo; enddo - do m = 1,3; do n = 1,3 - temp33_Complex(m,n) = sum(gamma_hat(1,1,1,m,n,:,:) *(workfft(i*2-1,j,k,:,:)& - +workfft(i*2 ,j,k,:,:)*img)) - enddo; enddo - workfft(i*2-1,j,k,:,:) = real (temp33_Complex) - workfft(i*2 ,j,k,:,:) = aimag(temp33_Complex) - enddo; enddo; enddo - else !use precalculated gamma-operator - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 - do m = 1,3; do n = 1,3 - temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n,:,:) *(workfft(i*2-1,j,k,:,:)& - + workfft(i*2 ,j,k,:,:)*img)) - enddo; enddo - workfft(i*2-1,j,k,:,:) = real (temp33_Complex) - workfft(i*2 ,j,k,:,:) = aimag(temp33_Complex) - enddo; enddo; enddo - endif - - workfft(1,1,1,:,:) = defgrad_av - math_I3 !zero frequency (real part) - workfft(2,1,1,:,:) = 0.0_pReal !zero frequency (imaginary part) - - call sfftw_execute_dft_c2r(plan_fft(2),workfft,workfft) - defgrad = defgrad + workfft(1:resolution(1),:,:,:,:)*wgt - do m = 1,3; do n = 1,3 - 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 * (pstress_av - bc_stress(:,:,loadcase)))) - err_stress_tol = maxval(abs(pstress_av))*err_stress_tolrel !accecpt relativ error specified - err_defgrad = maxval(abs(mask_defgrad * (defgrad_av - defgradAim))) - - 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. - calcmode = 0_pInt - defgradAimCorr = 0.0_pReal - damper = damper * 0.9_pReal - endif - end select - enddo ! end looping when convergency is achieved - - write(538) materialpoint_results(:,1,:) !write to output file - - print '(a,x,f12.7)' , ' Determinant of Deformation Aim: ', math_det3x3(defgradAim) - print '(a,/,3(3(f12.7,x)/))', ' Deformation Aim: ',math_transpose3x3(defgradAim) - print '(a,/,3(3(f12.7,x)/))', ' Deformation Gradient:',math_transpose3x3(defgrad_av) - print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress / MPa: ',math_transpose3x3(cstress_av)/1.e6 - print '(A)', '************************************************************' - enddo ! end looping over steps in current loadcase - enddo ! end looping over loadcases - close(538) - call sfftw_destroy_plan(plan_fft(1)); call sfftw_destroy_plan(plan_fft(2)) - -end program DAMASK_spectral - -!******************************************************************** -! quit subroutine to satisfy IO_error -! -!******************************************************************** -subroutine quit(id) - use prec - implicit none - - integer(pInt) id - - stop -end subroutine diff --git a/code/makefile b/code/makefile index 645da2b3f..8b0340b60 100644 --- a/code/makefile +++ b/code/makefile @@ -25,19 +25,17 @@ ######################################################################################## # OPTIONS = standard (alternative): meaning #------------------------------------------------------------- -# PRECISION = double (single): floating point precision -# F90 = ifort (gfortran): compiler, choose Intel or GNU -# PORTABLE = TRUE (FALSE): decision, if executable is optimized for the machine on which it was built. -# OPTIMIZATION = DEFENSIVE (OFF,AGGRESSIVE,ULTRA): Optimization mode: O2, O0, O3 + further options for most files, 03 + further options for all files -# OPENMP = TRUE (FALSE): OpenMP multiprocessor support -# FFTWROOT = pathinfo:FFTW (will be adjusted by setup_code.py) -# ACMLROOT = pathinfo:ACML (will be adjusted by setup_code.py) -# ACMLPATH =$(ACMLROOT)/"compilerdir"/lib (...) Path to ACML, choose according to your system -# ACMLPATH =$(ACMLROOT/"compilerdir"_mp/lib (...) Path to ACML with multicore support, choose according to your system -# "compilerdir" is "intel64" for ifort -# PREFIX: specify an arbitrary prefix -# SUFFIX: specify an arbitrary suffix +# F90 = ifort (gfortran): compiler, choose Intel or GNU # COMPILERNAME = overwrite name of Compiler, e.g. using mpich-g90 instead of ifort +# 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, O3 + further options for all files +# OPENMP = TRUE (FALSE): OpenMP multiprocessor support +# FFTWROOT = pathinfo:FFTW (will be adjusted by setup_code.py - required in pathinfo) +# IKMLROOT = pathinfo:IKML (will be adjusted by setup_code.py if present in pathinfo) +# ACMLROOT = pathinfo:ACML (will be adjusted by setup_code.py if present in pathinfo) +# LAPACKROOT = pathinfo:LAPACK (will be adjusted by setup_code.py if present in pathinfo) +# PREFIX = arbitrary prefix +# SUFFIX = arbitrary suffix ######################################################################################## # Here are some useful debugging switches. Switch on by uncommenting the #SUFFIX line at the end of this section: # information on http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ @@ -50,7 +48,7 @@ DEBUG2 =-check arg_temp_created #check from time to time DEBUG3 =-fp-stack-check -g -traceback -gen-interfaces -warn interfaces -#should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Problably it helps also to unlimit other limits +#should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits DEBUG4 =-heap-arrays #checks for standard @@ -96,22 +94,16 @@ ifeq "$(PORTABLE)" "FALSE" PORTABLE_SWITCH = -msse3 endif -ifeq "$(PRECISION)" "single" -FFTWPREC = f -else -FFTWPREC = -endif - # settings for multicore support ifeq "$(OPENMP)" "ON" OPENMP_FLAG_ifort = -openmp -openmp-report0 -parallel OPENMP_FLAG_gfortran = -fopenmp ACML_ARCH =_mp -LIBRARIES += -lfftw3$(FFTWPREC)_threads -lpthread +LIBRARIES += -lfftw3_threads -lpthread endif -LIBRARIES += -lfftw3$(FFTWPREC) +LIBRARIES += -lfftw3 LIB_DIRS += -L$(FFTWROOT)/lib ifdef IKMLROOT @@ -144,31 +136,31 @@ COMPILE = $(OPENMP_FLAG_$(F90)) $(COMPILE_OPTIONS_$(F90)) $(OPTIMIZATION COMPILE_MAXOPTI = $(OPENMP_FLAG_$(F90)) $(COMPILE_OPTIONS_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) -c -ifeq "$(PRECISION)" "single" -DAMASK_spectral_single.exe: DAMASK_spectral_single.o CPFEM.a - $(PREFIX) $(COMPILERNAME) $(OPENMP_FLAG_$(F90)) -o DAMASK_spectral_single.exe DAMASK_spectral_single.o CPFEM.a \ - constitutive.a advanced.a basics.a $(LIB_DIRS) $(LIBRARIES) -DAMASK_spectral_single.o: DAMASK_spectral_single.f90 CPFEM.o - $(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) DAMASK_spectral_single.f90 $(SUFFIX) -else + DAMASK_spectral.exe: DAMASK_spectral.o CPFEM.a $(PREFIX) $(COMPILERNAME) ${OPENMP_FLAG_${F90}} -o DAMASK_spectral.exe DAMASK_spectral.o CPFEM.a \ constitutive.a advanced.a basics.a $(LIB_DIRS) $(LIBRARIES) + DAMASK_spectral.o: DAMASK_spectral.f90 CPFEM.o $(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) DAMASK_spectral.f90 $(SUFFIX) -endif + + 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 $(PREFIX) $(COMPILERNAME) $(COMPILE) CPFEM.f90 $(SUFFIX) + homogenization.o: homogenization.f90 homogenization_isostrain.o homogenization_RGC.o crystallite.o $(PREFIX) $(COMPILERNAME) $(COMPILE) homogenization.f90 $(SUFFIX) + homogenization_RGC.o: homogenization_RGC.f90 constitutive.a $(PREFIX) $(COMPILERNAME) $(COMPILE) homogenization_RGC.f90 $(SUFFIX) + homogenization_isostrain.o: homogenization_isostrain.f90 basics.a advanced.a $(PREFIX) $(COMPILERNAME) $(COMPILE) homogenization_isostrain.f90 $(SUFFIX) + crystallite.o: crystallite.f90 constitutive.a $(PREFIX) $(COMPILERNAME) $(COMPILE) crystallite.f90 $(SUFFIX) @@ -200,44 +192,40 @@ constitutive_phenopowerlaw.o: constitutive_phenopowerlaw.f90 basics.a advanced.a advanced.a: lattice.o ar rc advanced.a FEsolving.o mesh.o material.o lattice.o - lattice.o: lattice.f90 material.o $(PREFIX) $(COMPILERNAME) $(COMPILE) lattice.f90 $(SUFFIX) + material.o: material.f90 mesh.o $(PREFIX) $(COMPILERNAME) $(COMPILE) material.f90 $(SUFFIX) + mesh.o: mesh.f90 FEsolving.o $(PREFIX) $(COMPILERNAME) $(COMPILE) mesh.f90 $(SUFFIX) + FEsolving.o: FEsolving.f90 basics.a $(PREFIX) $(COMPILERNAME) $(COMPILE) FEsolving.f90 $(SUFFIX) -ifeq "$(PRECISION)" "single" -basics.a: debug.o math.o - ar rc basics.a debug.o math.o numerics.o IO.o DAMASK_spectral_interface.o prec_single.o -else + + basics.a: debug.o math.o ar rc basics.a debug.o math.o numerics.o IO.o DAMASK_spectral_interface.o prec.o -endif debug.o: debug.f90 numerics.o $(PREFIX) $(COMPILERNAME) $(COMPILE) debug.f90 $(SUFFIX) + math.o: math.f90 numerics.o $(PREFIX) $(COMPILERNAME) $(COMPILE) math.f90 $(SUFFIX) + numerics.o: numerics.f90 IO.o $(PREFIX) $(COMPILERNAME) $(COMPILE) numerics.f90 $(SUFFIX) + IO.o: IO.f90 DAMASK_spectral_interface.o $(PREFIX) $(COMPILERNAME) $(COMPILE) IO.f90 $(SUFFIX) -ifeq "$(PRECISION)" "single" -DAMASK_spectral_interface.o: DAMASK_spectral_interface.f90 prec_single.o - $(PREFIX) $(COMPILERNAME) $(COMPILE) DAMASK_spectral_interface.f90 $(SUFFIX) -prec_single.o: prec_single.f90 - $(PREFIX) $(COMPILERNAME) $(COMPILE) prec_single.f90 $(SUFFIX) -else DAMASK_spectral_interface.o: DAMASK_spectral_interface.f90 prec.o $(PREFIX) $(COMPILERNAME) $(COMPILE) DAMASK_spectral_interface.f90 $(SUFFIX) + prec.o: prec.f90 $(PREFIX) $(COMPILERNAME) $(COMPILE) prec.f90 $(SUFFIX) -endif tidy: