extended IO to cope with different name for solverJob and Model

polishing, added error codes
added FFTW library files

code/IO.f90

@@ -168,14 +168,14 @@ end function
  if (FEsolver == 'Abaqus') then
    open(unit+1,status='old',err=100,&
                file=trim(getSolverWorkingDirectoryName())//&
-                    trim(getSolverJobName())//InputFileExtension)
+                    trim(getModelName())//InputFileExtension)
    open(unit,err=100,file=trim(getSolverWorkingDirectoryName())//&
-                          trim(getSolverJobName())//InputFileExtension//'_assembly')
+                          trim(getModelName())//InputFileExtension//'_assembly')
    IO_open_inputFile = IO_abaqus_assembleInputFile(unit,unit+1)          ! strip comments and concatenate any "include"s
    close(unit+1) 
  else
    open(unit,status='old',err=100,file=trim(getSolverWorkingDirectoryName())//&
-                                       trim(getSolverJobName())//InputFileExtension)
+                                       trim(getModelName())//InputFileExtension)
    IO_open_inputFile = .true.
  endif
 
@@ -1142,10 +1142,12 @@ endfunction
  case (45)
    msg = 'error opening spectral loadcase'
  case (46)
-   msg = 'missing parameter in spectral loadcase'
- case (47)
    msg = 'mask consistency violated in spectral loadcase'
+ case (47)
+   msg = 'negative time increment in spectral loadcase'
  case (48)
+   msg = 'Non-positive increment in spectral loadcase'
+ case (49)
    msg = 'Non-positive relative parameter for spectral method'
  case (50)
    msg = 'Error writing constitutive output description'
@@ -1155,6 +1157,10 @@ endfunction
    msg = 'Cannot open input file'
  case (102)
    msg = 'argument count error (mesh and loadcase) for mpie_spectral'
+ case (103)
+   msg = 'Resolution contains odd number'
+ case (104)
+   msg = 'FFTW init error'
  case (105)
    msg = 'Error reading from ODF file'
  case (110)
@@ -1308,6 +1314,9 @@ endfunction
  case (700)
    msg = 'Singular matrix in stress iteration'
 
+ case (800)
+   msg = 'Matrix inversion error'
+
 !    Error messages related to parsing of Abaqus input file
  case (900)
    msg = 'PARSE ERROR: Improper definition of nodes in input file (Nnodes < 2)'

code/makefile

@@ -6,8 +6,10 @@
 # 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
+cpspectral.exe: 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
+	ifort -openmp -o cpspectral.exe mpie_spectral.o CPFEM.a libfftw3_threads.a libfftw3.a constitutive.a advanced.a basics.a -lpthread
+	rm *.mod
+
 mpie_spectral.o: mpie_spectral.f90 CPFEM.o 
 	ifort -openmp -c -O3 -heap-arrays 500000000 mpie_spectral.f90 
 

code/mpie_cpfem_abaqus_exp.f

@@ -24,7 +24,9 @@ character(len=4),  parameter :: InputFileExtension = '.inp'
 
 CONTAINS
 
+!--------------------
 subroutine mpie_interface_init()
+!--------------------
   write(6,*)
   write(6,*) '<<<+-  mpie_cpfem_abaqus init  -+>>>'
   write(6,*) '$Id$'
@@ -32,7 +34,9 @@ subroutine mpie_interface_init()
  return
 end subroutine
 
+!--------------------
 function getSolverWorkingDirectoryName()
+!--------------------
  use prec
  implicit none
  character(1024) getSolverWorkingDirectoryName
@@ -40,10 +44,21 @@ function getSolverWorkingDirectoryName()
 
  getSolverWorkingDirectoryName=''
  CALL VGETOUTDIR( getSolverWorkingDirectoryName, LENOUTDIR )
-! write(6,*) 'getSolverWorkingDirectoryName', getSolverWorkingDirectoryName
 end function
 
+
+!--------------------
+function getModelName()
+!--------------------
+ character(1024) getModelName
+
+ getModelName = getSolverJobName()
+end function
+
+
+!--------------------
 function getSolverJobName()
+!--------------------
  use prec
  implicit none
 
@@ -52,7 +67,6 @@ function getSolverJobName()
 
  getSolverJobName=''
  CALL VGETJOBNAME(getSolverJobName , LENJOBNAME )
-! write(6,*) 'getSolverJobName', getSolverJobName
 end function
 
 END MODULE

code/mpie_cpfem_abaqus_std.f

@@ -24,7 +24,9 @@ character(len=4),  parameter :: InputFileExtension = '.inp'
 
 CONTAINS
 
+!--------------------
 subroutine mpie_interface_init()
+!--------------------
   write(6,*)
   write(6,*) '<<<+-  mpie_cpfem_abaqus init  -+>>>'
   write(6,*) '$Id$'
@@ -32,7 +34,9 @@ subroutine mpie_interface_init()
  return
 end subroutine
 
+!--------------------
 function getSolverWorkingDirectoryName()
+!--------------------
  use prec
  implicit none
  character(1024) getSolverWorkingDirectoryName
@@ -43,7 +47,19 @@ function getSolverWorkingDirectoryName()
 ! write(6,*) 'getSolverWorkingDirectoryName', getSolverWorkingDirectoryName
 end function
 
+
+!--------------------
+function getModelName()
+!--------------------
+ character(1024) getModelName
+ 
+ getModelName = getSolverJobName()
+end function
+
+
+!--------------------
 function getSolverJobName()
+!--------------------
  use prec
  implicit none
 

code/mpie_cpfem_marc.f90

@@ -71,6 +71,17 @@ function getSolverWorkingDirectoryName()
 ! write(6,*) 'getSolverWorkingDirectoryName', getSolverWorkingDirectoryName
 end function
 
+
+function getModelName()
+ use prec
+ implicit none
+
+ character(1024) getModelName
+ 
+ getModelName = getSolverJobName()
+end function
+
+
 function getSolverJobName()
  use prec
  implicit none

code/mpie_spectral.f90

@@ -30,7 +30,7 @@ program mpie_spectral
  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, fast_execution, mpieNumThreadsInt       
+                     itmax, memory_efficient, mpieNumThreadsInt       
  use homogenization, only: materialpoint_sizeResults, materialpoint_results
 !$ use OMP_LIB                                                          ! the openMP function library
 
@@ -78,7 +78,7 @@ program mpie_spectral
  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_middle
+ real(pReal), dimension(3) ::                           xi, xi_central
  integer(pInt), dimension(3) ::                         k_s
  integer*8, dimension(2) ::                             plan_fft
  
@@ -109,8 +109,9 @@ program mpie_spectral
 
 ! Reading the loadcase file and assign variables
  path = getLoadcaseName()
- print*,'Loadcase: ',trim(path)
+ print '(a,/,a)', 'Loadcase:      ',trim(path)
- print*,'Workingdir: ',trim(getSolverWorkingDirectoryName())
+ 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)
  
@@ -131,8 +132,6 @@ program mpie_spectral
                  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
 
 101 N_Loadcases = N_l
@@ -150,7 +149,7 @@ program mpie_spectral
    read(unit,'(a1024)',END = 200) line
    if (IO_isBlank(line)) cycle                           ! skip empty lines
    i = i + 1
-   posInput = IO_stringPos(line,maxNchunksInput)         ! ToDo: Add error message for case that information is not complete
+   posInput = IO_stringPos(line,maxNchunksInput)
    do j = 1,maxNchunksInput,2
      select case (IO_lc(IO_stringValue(line,posInput,j)))
        case('l','velocitygrad')
@@ -179,20 +178,22 @@ program mpie_spectral
 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
+   if (any(bc_mask(:,:,1,i) == bc_mask(:,:,2,i))) call IO_error(46,i)     ! bc_mask consistency
-   print '(a,/,3(3(f12.6,x)/))','L'        ,math_transpose3x3(bc_velocityGrad(:,:,i))
+   if (bc_timeIncrement(i) < 0.0_pReal) call IO_error(47,i)                 ! negative time increment forbidden
-   print '(a,/,3(3(f12.6,x)/))','bc_stress',math_transpose3x3(bc_stress(:,:,i))
+   if (bc_steps(i) < 1_pInt) call IO_error(48,i)                            ! non-positive increments requested
-   print '(a,/,3(3(l,x)/))',    'bc_mask for velocitygrad',transpose(bc_mask(:,:,1,i))
+   print '(a,/,3(3(f12.6,x)/))','L:'        ,math_transpose3x3(bc_velocityGrad(:,:,i))
-   print '(a,/,3(3(l,x)/))',    'bc_mask for stress'      ,transpose(bc_mask(:,:,2,i))
+   print '(a,/,3(3(f12.6,x)/))','bc_stress:',math_transpose3x3(bc_stress(:,:,i))
-   print *,'time',bc_timeIncrement(i)
+   print '(a,/,3(3(l,x)/))',    'bc_mask for velocitygrad:',transpose(bc_mask(:,:,1,i))
-   print *,'incs',bc_steps(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 = getSolverJobName()
+ path = getModelName()
- print*,'JobName: ',trim(path)
+ print '(a,a)', 'GeomName: ',trim(path)
- if (.not. IO_open_file(unit,trim(path)//InputFileExtension)) call IO_error(101,ext_msg = path)
+ if (.not. IO_open_file(unit,trim(path)//InputFileExtension)) call IO_error(101,ext_msg = trim(path)//InputFileExtension)
 
  rewind(unit)
  do
@@ -233,11 +234,11 @@ program mpie_spectral
  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(102)  !!ToDo: add correct error to IO
+ 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,/,i4,i4,i4)','resolution a b c:', resolution
- print '(a,/,f6.1,f6.1,f6.1)','dimension x y z', geomdimension
+ print '(a,/,f6.1,f6.1,f6.1)','dimension x y z:', geomdimension
- print *,'homogenization',homog
+ 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
@@ -261,10 +262,12 @@ program mpie_spectral
  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)
  
-!calculation of calculate gamma_hat field in the case of fast execution (needs a lot of memory) 
+ if(memory_efficient) then ! allocate just single fourth order tensor
- if(fast_execution) then
+   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
@@ -282,30 +285,29 @@ program mpie_spectral
            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 
-         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) = - (0.5*temp33_Real(l,n)+0.5*temp33_Real(n,l)) *&
+           gamma_hat(i,j,k, l,m,n,p) = - 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *&
-                                         (0.5*xinormdyad(m,p)+0.5*xinormdyad(p,m))
+                                              (xinormdyad(m,p)+xinormdyad(p,m))
          enddo; enddo; enddo; enddo         
    enddo; enddo; enddo
- else ! or allocate just one fourth order tensor
-   allocate (gamma_hat(1,1,1,3,3,3,3)); gamma_hat = 0.0_pReal
  endif
  
-! calculate xi for the calculation of divergence in Fourier space (middle frequency)
+! calculate xi for the calculation of divergence in Fourier space (central frequency)
- xi_middle(3) = 0.0_pReal !2D case
+ xi_central(3) = 0.0_pReal !2D case
- if(resolution(3) > 1) xi_middle(3) = real(resolution(3)/2, pReal)/geomdimension(3) !3D case
+ if(resolution(3) > 1) xi_central(3) = real(resolution(3)/2, pReal)/geomdimension(3) !3D case
-                       xi_middle(2) = real(resolution(2)/2, pReal)/geomdimension(2)
+                       xi_central(2) = real(resolution(2)/2, pReal)/geomdimension(2)
-                       xi_middle(1) = real(resolution(1)/2, pReal)/geomdimension(1)
+                       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 dfftw_init_threads(ierr) !toDo: add error code
+ call dfftw_init_threads(ierr)
+ if(ierr == 0) call IO_error(104,ierr)
  call dfftw_plan_with_nthreads(mpieNumThreadsInt) 
  call dfftw_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),&
@@ -316,7 +318,6 @@ program mpie_spectral
 
 ! write header of output file
  open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())&
-                                               //'_'//trim(getLoadcase())&
                                                     //'.spectralOut',form='UNFORMATTED')       
  write(538), 'load',trim(getLoadcaseName())
  write(538), 'workingdir',trim(getSolverWorkingDirectoryName())
@@ -436,10 +437,10 @@ program mpie_spectral
          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(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,/,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 stress:               ',err_stress, '  Tol. = ', err_stress_tol 
-         print '(2(a,E8.2))', ' error deformation gradient ',err_defgrad,'  Tol. = ', err_defgrad_tol*0.8  
+         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
@@ -457,10 +458,11 @@ program mpie_spectral
          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(2,&    
+           call CPFEM_general(CPFEM_mode,&                                  ! first element in first iteration retains CPFEM_mode 1,
                               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       
@@ -476,20 +478,10 @@ program mpie_spectral
            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_middle))))
+                                                    workfft(resolution(1)+2,resolution(2)/2+1,resolution(3)/2+1,:,:)*img,xi_central))))
          err_div = err_div/sigma0     !weighting of error
 
-         if(fast_execution) then     ! fast execution with stored gamma_hat
+         if(memory_efficient) then     ! memory saving version, in-time calculation of gamma_hat
-         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
-          
-         else ! 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)
@@ -504,16 +496,16 @@ program mpie_spectral
                                      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)
+                    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 
-               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(1,1,1, l,m,n,p) = - (0.5*temp33_Real(l,n)+0.5*temp33_Real(n,l))*&
+                gamma_hat(1,1,1, l,m,n,p) = - 0.25_pReal*(temp33_Real(l,n)+temp33_Real(n,l))*&
-                                              (0.5*xinormdyad(m,p) +0.5*xinormdyad(p,m))
+                                                         (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,:,:)&                 
@@ -522,6 +514,15 @@ program mpie_spectral
                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)
@@ -538,9 +539,9 @@ program mpie_spectral
          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 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 stress:               ',err_stress, '  Tol. = ', err_stress_tol 
-         print '(2(a,E8.2))', ' error deformation gradient ',err_defgrad,'  Tol. = ', err_defgrad_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
@@ -552,10 +553,10 @@ program mpie_spectral
      
      write(538)  materialpoint_results(:,1,:) !write to output file
      
-     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:     ',math_transpose3x3(defgradAim)
-     print '(a,/,3(3(f12.7,x)/))', ' Deformation Gradient:   ',math_transpose3x3(defgrad_av) 
+     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,/,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

code/mpie_spectral_interface.f90

@@ -59,28 +59,43 @@ function getSolverJobName()
 
  implicit none
 
- character(1024) getSolverJobName, outName, cwd
+ character(1024) getSolverJobName
+ getSolverJobName = trim(getModelName())//'_'//trim(getLoadCase())
+ 
+endfunction
+
+!********************************************************************
+! basename of geometry file from command line arguments
+!
+!********************************************************************
+function getModelName()
+
+ use prec, only: pInt
+
+ implicit none
+
+ character(1024) getModelName, outName, cwd
  character(len=*), parameter :: pathSep = achar(47)//achar(92) ! /, \
  integer(pInt) posExt,posSep
 
- getSolverJobName = ''
+ getModelName = ''
 
  call getarg(1,outName)
  posExt = scan(outName,'.',back=.true.)
  posSep = scan(outName,pathSep,back=.true.)
 
  if (posExt <= posSep) posExt = len_trim(outName)+1       ! no extension present
- getSolverJobName = outName(1:posExt-1)                   ! path to geometry file (excl. extension)
+ getModelName = outName(1:posExt-1)                       ! path to geometry file (excl. extension)
 
- if (scan(getSolverJobName,pathSep) /= 1) then            ! relative path given as command line argument
+ if (scan(getModelName,pathSep) /= 1) then                ! relative path given as command line argument
    call getcwd(cwd)
-   getSolverJobName = rectifyPath(trim(cwd)//'/'//getSolverJobName)
+   getModelName = rectifyPath(trim(cwd)//'/'//getModelName)
  else
-   getSolverJobName = rectifyPath(getSolverJobName)
+   getModelName = rectifyPath(getModelName)
  endif
 
- getSolverJobName = makeRelativePath(getSolverWorkingDirectoryName(),&
+ getModelName = makeRelativePath(getSolverWorkingDirectoryName(),&
-                                    getSolverJobName)
+                                 getModelName)
  return
 endfunction
 

code/numerics.f90

@@ -50,7 +50,7 @@ real(pReal)                     relevantStrain, &                       ! strain
                                 err_stress_tol, &                       ! absolut stress error, will be computed from err_stress_tolrel (dont prescribe a value)
                                 err_stress_tolrel, &                    ! factor to multiply with highest stress to get err_stress_tol
                                 err_defgrad_tol                         ! tolerance for error of defgrad compared to prescribed defgrad
-logical                         fast_execution                          ! for fast execution (pre calculation of gamma_hat)
+logical                         memory_efficient                          ! for fast execution (pre calculation of gamma_hat)
 integer(pInt)                   itmax , &                               ! maximum number of iterations
 
 
@@ -94,7 +94,7 @@ subroutine numerics_init()
   character(len=1024)                         line
   
 ! OpenMP variable
-!$ character(len=2) mpieNumThreadsString                               !enironment variable MPIE_NUMTHREADS
+!$ character(len=4) mpieNumThreadsString                               !environment variable MPIE_NUMTHREADS
 
   write(6,*)
   write(6,*) '<<<+-  numerics init  -+>>>'
@@ -142,11 +142,11 @@ subroutine numerics_init()
   volDiscrPow_RGC         = 5.0
 
 !* spectral parameters:  
-  err_div_tol             = 1.0e-4  
+  err_div_tol             = 1.0e-4   ! proposed by Suquet, less strict criteria are usefull, e.g. 5e-3
-  err_defgrad_tol         = 1.0e-3
+  err_defgrad_tol         = 1.0e-3   ! relative tolerance for fullfillment of average deformation gradient (is usually passively fullfilled)
-  err_stress_tolrel       = 0.01
+  err_stress_tolrel       = 0.01     ! relative tolerance for fullfillment of stress BC
-  itmax                   = 20_pInt
+  itmax                   = 20_pInt  ! Maximum iteration number
-  fast_execution          = .false.
+  memory_efficient        = .true.   ! Precalculate Gamma-operator (81 double per point)
 
 !* Random seeding parameters: added <<<updated 27.08.2009>>>
   fixedSeed               = 0_pInt
@@ -154,7 +154,7 @@ subroutine numerics_init()
 
 !* determin number of threads from environment variable MPIE_NUM_THREADS
 !$ call GetEnv('MPIE_NUM_THREADS',mpieNumThreadsString)                     ! get environment variable MPIE_NUM_THREADS...
-!$ read(mpieNumThreadsString,'(i2)') mpieNumThreadsInt                      ! ...convert it to integer...
+!$ read(mpieNumThreadsString,'(i4)') mpieNumThreadsInt                      ! ...convert it to integer...
 !$ if (mpieNumThreadsInt < 1) mpieNumThreadsInt = 1                         ! ...ensure that its at least one...
 !$ call omp_set_num_threads(mpieNumThreadsInt)                              ! ...and use it as number of threads for parallel execution
 
@@ -256,8 +256,8 @@ subroutine numerics_init()
               err_stress_tolrel = IO_floatValue(line,positions,2)
         case ('itmax')
               itmax = IO_intValue(line,positions,2)
-        case ('fast_execution')
+        case ('memory_efficient')
-              fast_execution = IO_intValue(line,positions,2)  > 0_pInt
+              memory_efficient = IO_intValue(line,positions,2)  > 0_pInt
 
 !* Random seeding parameters
         case ('fixed_seed')
@@ -322,7 +322,7 @@ subroutine numerics_init()
   write(6,'(a24,x,e8.1)') 'err_defgrad_tol:         ',err_defgrad_tol
   write(6,'(a24,x,e8.1)') 'err_stress_tolrel:       ',err_stress_tolrel
   write(6,'(a24,x,i8)')   'itmax:                   ',itmax
-  write(6,'(a24,x,L8)')   'fast_execution:          ',fast_execution
+  write(6,'(a24,x,L8)')   'memory_efficient:          ',memory_efficient
   write(6,*)
 
 !* Random seeding parameters
@@ -377,10 +377,10 @@ subroutine numerics_init()
   if (volDiscrPow_RGC <= 0.0_pReal)         call IO_error(289)
 
 !* spectral parameters
-  if (err_div_tol <= 0.0_pReal)             call IO_error(48)
+  if (err_div_tol <= 0.0_pReal)             call IO_error(49)
-  if (err_defgrad_tol <= 0.0_pReal)         call IO_error(48)
+  if (err_defgrad_tol <= 0.0_pReal)         call IO_error(49)
-  if (err_stress_tolrel <= 0.0_pReal)       call IO_error(48)
+  if (err_stress_tolrel <= 0.0_pReal)       call IO_error(49)
-  if (itmax <= 1.0_pInt)                    call IO_error(48)
+  if (itmax <= 1.0_pInt)                    call IO_error(49)
   
   if (fixedSeed <= 0_pInt)                  write(6,'(a)') 'Random is random!'
 endsubroutine