Merge branch 'development' into state-integration-cleaning

CMakeLists.txt

@@ -148,7 +148,7 @@ else ()
     set(OPENMP "${OPENMP}")
 endif ()
 
-# syntax check only (mainly for pre-receive hook, works only with gfortran)
+# syntax check only (mainly for pre-receive hook)
 if (CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
     set (BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
 endif ()

VERSION

@@ -1 +1 @@
-v2.0.3-2194-g369682aa
+v2.0.3-2243-gbb03483b

processing/pre/geom_fromVoronoiTessellation.py

@@ -21,36 +21,42 @@ def findClosestSeed(seeds, weights, point):
     return np.argmin(np.sum((np.broadcast_to(point,(len(seeds),3))-seeds)**2,axis=1) - weights)
 
 
-def Laguerre_tessellation(grid, seeds, grains, size, periodic, weights, cpus):
+def Laguerre_tessellation(grid, size, seeds, weights, origin = np.zeros(3), periodic = True, cpus = 2):
 
     if periodic:
         weights_p = np.tile(weights,27).flatten(order='F')                                          # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
         seeds_p = np.vstack((seeds  -np.array([size[0],0.,0.]),seeds,  seeds  +np.array([size[0],0.,0.])))
         seeds_p = np.vstack((seeds_p-np.array([0.,size[1],0.]),seeds_p,seeds_p+np.array([0.,size[1],0.])))
         seeds_p = np.vstack((seeds_p-np.array([0.,0.,size[2]]),seeds_p,seeds_p+np.array([0.,0.,size[2]])))
+        coords = damask.grid_filters.cell_coord0(grid*3,size*3,-origin-size).reshape(-1,3,order='F')
     else:
         weights_p = weights.flatten()
         seeds_p   = seeds
+        coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3,order='F')
 
     if cpus > 1:
-        default_args = partial(findClosestSeed,seeds_p,weights_p)
+        pool = multiprocessing.Pool(processes = cpus)
-        pool = multiprocessing.Pool(processes = cpus)                                               # initialize workers
+        result = pool.map_async(partial(findClosestSeed,seeds_p,weights_p), [coord for coord in coords])
-        result = pool.map_async(default_args, [point for point in grid])                            # evaluate function in parallel
         pool.close()
         pool.join()
-        closestSeeds = np.array(result.get()).flatten()
+        closest_seed = np.array(result.get())
     else:
-        closestSeeds= np.array([findClosestSeed(seeds_p,weights_p,point) for point in grid])
+        closest_seed= np.array([findClosestSeed(seeds_p,weights_p,coord) for coord in coords])
 
-    return grains[closestSeeds%seeds.shape[0]]
+    if periodic:
+        closest_seed = closest_seed.reshape(grid*3)
+        return closest_seed[grid[0]:grid[0]*2,grid[1]:grid[1]*2,grid[2]:grid[2]*2]%seeds.shape[0]
+    else:
+        return closest_seed
 
 
-def Voronoi_tessellation(grid, seeds, grains, size, periodic = True):
+def Voronoi_tessellation(grid, size, seeds, origin = np.zeros(3), periodic = True):
 
+    coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3,order='F')
     KDTree = spatial.cKDTree(seeds,boxsize=size) if periodic else spatial.cKDTree(seeds)
-    devNull,closestSeeds = KDTree.query(grid)
+    devNull,closest_seed = KDTree.query(coords)
 
-    return grains[closestSeeds]
+    return closest_seed
 
 
 # --------------------------------------------------------------------
@@ -186,18 +192,15 @@ for name in filenames:
 
     grains = table.get(options.microstructure) if options.microstructure in table.labels else np.arange(len(seeds))+1
     grainIDs  = np.unique(grains).astype('i')
-    NgrainIDs = len(grainIDs)
 
     if options.eulers in table.labels:
         eulers = table.get(options.eulers)
 
-    coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3,order='F')
-
     if options.laguerre:
-        indices = Laguerre_tessellation(coords,seeds,grains,size,options.periodic,
+        indices = grains[Laguerre_tessellation(grid,size,seeds,table.get(options.weight),origin,
-                                        table.get(options.weight),options.cpus)
+                                               options.periodic,options.cpus)]
     else:
-        indices = Voronoi_tessellation (coords,seeds,grains,size,options.periodic)
+        indices = grains[Voronoi_tessellation (grid,size,seeds,origin,options.periodic)]
 
     config_header = []
     if options.config:

processing/pre/geom_translate.py

@@ -52,7 +52,7 @@ for name in filenames:
   geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
 
   substituted = geom.get_microstructure()
-  for old,new in zip(sub[0::2],sub[1::2]): substituted[substituted==old] = new                      # substitute microstructure indices
+  for old,new in zip(sub[0::2],sub[1::2]): substituted[geom.microstructure==old] = new              # substitute microstructure indices
   substituted += options.microstructure                                                             # constant shift
 
   damask.util.croak(geom.update(substituted,origin=geom.get_origin()+options.origin))

python/.coveragerc

@@ -0,0 +1,2 @@
+[run]
+omit = tests/*

python/.gitignore

@@ -1,3 +1,4 @@
 *.pyc
 dist
 damask.egg-info
+.coverage

python/damask/_geom.py

@@ -1,11 +1,15 @@
 import sys
 from io import StringIO
+import multiprocessing
+from functools import partial
 
 import numpy as np
-from scipy import ndimage
+from scipy import ndimage,spatial
 
 from . import VTK
 from . import util
+from . import Environment
+from . import grid_filters
 
 
 class Geom:
@@ -50,7 +54,7 @@ class Geom:
 
     def update(self,microstructure=None,size=None,origin=None,rescale=False):
         """
-        Updates microstructure and size.
+        Update microstructure and size.
 
         Parameters
         ----------
@@ -113,7 +117,7 @@ class Geom:
 
     def set_comments(self,comments):
         """
-        Replaces all existing comments.
+        Replace all existing comments.
 
         Parameters
         ----------
@@ -127,7 +131,7 @@ class Geom:
 
     def add_comments(self,comments):
         """
-        Appends comments to existing comments.
+        Append comments to existing comments.
 
         Parameters
         ----------
@@ -140,7 +144,7 @@ class Geom:
 
     def set_microstructure(self,microstructure):
         """
-        Replaces the existing microstructure representation.
+        Replace the existing microstructure representation.
 
         Parameters
         ----------
@@ -159,7 +163,7 @@ class Geom:
 
     def set_size(self,size):
         """
-        Replaces the existing size information.
+        Replace the existing size information.
 
         Parameters
         ----------
@@ -179,7 +183,7 @@ class Geom:
 
     def set_origin(self,origin):
         """
-        Replaces the existing origin information.
+        Replace the existing origin information.
 
         Parameters
         ----------
@@ -196,7 +200,7 @@ class Geom:
 
     def set_homogenization(self,homogenization):
         """
-        Replaces the existing homogenization index.
+        Replace the existing homogenization index.
 
         Parameters
         ----------
@@ -264,7 +268,7 @@ class Geom:
     @staticmethod
     def from_file(fname):
         """
-        Reads a geom file.
+        Read a geom file.
 
         Parameters
         ----------
@@ -325,6 +329,81 @@ class Geom:
         return Geom(microstructure.reshape(grid),size,origin,homogenization,comments)
 
 
+    @staticmethod
+    def _find_closest_seed(seeds, weights, point):
+        return np.argmin(np.sum((np.broadcast_to(point,(len(seeds),3))-seeds)**2,axis=1) - weights)
+    @staticmethod
+    def from_Laguerre_tessellation(grid,size,seeds,weights,periodic=True):
+        """
+        Generate geometry from Laguerre tessellation.
+
+        Parameters
+        ----------
+        grid : numpy.ndarray of shape (3)
+            number of grid points in x,y,z direction.
+        size : list or numpy.ndarray of shape (3)
+            physical size of the microstructure in meter.
+        seeds : numpy.ndarray of shape (:,3)
+            position of the seed points in meter. All points need to lay within the box.
+        weights : numpy.ndarray of shape (seeds.shape[0])
+            weights of the seeds. Setting all weights to 1.0 gives a standard Voronoi tessellation.
+        periodic : Boolean, optional
+            perform a periodic tessellation. Defaults to True.
+
+        """
+        if periodic:
+            weights_p = np.tile(weights,27).flatten(order='F')                                      # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
+            seeds_p = np.vstack((seeds  -np.array([size[0],0.,0.]),seeds,  seeds  +np.array([size[0],0.,0.])))
+            seeds_p = np.vstack((seeds_p-np.array([0.,size[1],0.]),seeds_p,seeds_p+np.array([0.,size[1],0.])))
+            seeds_p = np.vstack((seeds_p-np.array([0.,0.,size[2]]),seeds_p,seeds_p+np.array([0.,0.,size[2]])))
+            coords  = grid_filters.cell_coord0(grid*3,size*3,-size).reshape(-1,3,order='F')
+
+        else:
+            weights_p = weights.flatten()
+            seeds_p   = seeds
+            coords    = grid_filters.cell_coord0(grid,size).reshape(-1,3,order='F')
+
+        pool = multiprocessing.Pool(processes = int(Environment().options['DAMASK_NUM_THREADS']))
+        result = pool.map_async(partial(Geom._find_closest_seed,seeds_p,weights_p), [coord for coord in coords])
+        pool.close()
+        pool.join()
+        microstructure = np.array(result.get())
+
+        if periodic:
+            microstructure = microstructure.reshape(grid*3)
+            microstructure = microstructure[grid[0]:grid[0]*2,grid[1]:grid[1]*2,grid[2]:grid[2]*2]%seeds.shape[0]
+        else:
+            microstructure = microstructure.reshape(grid)
+
+        #comments = 'geom.py:from_Laguerre_tessellation v{}'.format(version)
+        return Geom(microstructure+1,size,homogenization=1)
+
+
+    @staticmethod
+    def from_Voronoi_tessellation(grid,size,seeds,periodic=True):
+        """
+        Generate geometry from Voronoi tessellation.
+
+        Parameters
+        ----------
+        grid : numpy.ndarray of shape (3)
+            number of grid points in x,y,z direction.
+        size : list or numpy.ndarray of shape (3)
+            physical size of the microstructure in meter.
+        seeds : numpy.ndarray of shape (:,3)
+            position of the seed points in meter. All points need to lay within the box.
+        periodic : Boolean, optional
+            perform a periodic tessellation. Defaults to True.
+
+        """
+        coords = grid_filters.cell_coord0(grid,size).reshape(-1,3,order='F')
+        KDTree = spatial.cKDTree(seeds,boxsize=size) if periodic else spatial.cKDTree(seeds)
+        devNull,microstructure = KDTree.query(coords)
+
+        #comments = 'geom.py:from_Voronoi_tessellation v{}'.format(version)
+        return Geom(microstructure.reshape(grid)+1,size,homogenization=1)
+
+
     def to_file(self,fname,pack=None):
         """
         Writes a geom file.

python/damask/_vtk.py

@@ -72,7 +72,7 @@ class VTK:
         connectivity : numpy.ndarray of np.dtype = int
             Cell connectivity (0-based), first dimension determines #Cells, second dimension determines #Nodes/Cell.
         cell_type : str
-            Name of the vtk.vtkCell subclass. Tested for TRIANGLE, QUAD, and HEXAHEDRON.
+            Name of the vtk.vtkCell subclass. Tested for TRIANGLE, QUAD, TETRA, and HEXAHEDRON.
 
         """
         vtk_nodes = vtk.vtkPoints()

python/tests/test_Geom.py

@@ -72,7 +72,7 @@ class TestGeom:
         if update: modified.to_file(reference)
         assert geom_equal(modified,Geom.from_file(reference))
 
-    @pytest.mark.parametrize('stencil',[(1),(2),(3),(4)])
+    @pytest.mark.parametrize('stencil',[1,2,3,4])
     def test_clean(self,default,update,reference_dir,stencil):
         modified = copy.deepcopy(default)
         modified.clean(stencil)
@@ -82,12 +82,12 @@ class TestGeom:
         assert geom_equal(modified,Geom.from_file(reference))
 
     @pytest.mark.parametrize('grid',[
-                                     ((10,11,10)),
+                                     (10,11,10),
-                                     ([10,13,10]),
+                                     [10,13,10],
-                                     (np.array((10,10,10))),
+                                     np.array((10,10,10)),
-                                     (np.array((8, 10,12))),
+                                     np.array((8, 10,12)),
-                                     (np.array((5, 4, 20))),
+                                     np.array((5, 4, 20)),
-                                     (np.array((10,20,2)) )
+                                     np.array((10,20,2))
                                     ]
                             )
     def test_scale(self,default,update,reference_dir,grid):
@@ -97,3 +97,37 @@ class TestGeom:
         reference = os.path.join(reference_dir,'scale_{}.geom'.format(tag))
         if update: modified.to_file(reference)
         assert geom_equal(modified,Geom.from_file(reference))
+
+    @pytest.mark.parametrize('periodic',[True,False])
+    def test_tessellation_approaches(self,periodic):
+        grid   = np.random.randint(10,20,3)
+        size   = np.random.random(3) + 1.0
+        N_seeds= np.random.randint(10,30)
+        seeds  = np.random.rand(N_seeds,3) * np.broadcast_to(size,(N_seeds,3))
+        Voronoi  = Geom.from_Voronoi_tessellation( grid,size,seeds,                 periodic)
+        Laguerre = Geom.from_Laguerre_tessellation(grid,size,seeds,np.ones(N_seeds),periodic)
+        assert geom_equal(Laguerre,Voronoi)
+
+    def test_Laguerre_weights(self):
+        grid   = np.random.randint(10,20,3)
+        size   = np.random.random(3) + 1.0
+        N_seeds= np.random.randint(10,30)
+        seeds  = np.random.rand(N_seeds,3) * np.broadcast_to(size,(N_seeds,3))
+        weights= np.full((N_seeds),-np.inf)
+        ms     = np.random.randint(1, N_seeds+1)
+        weights[ms-1] = np.random.random()
+        Laguerre = Geom.from_Laguerre_tessellation(grid,size,seeds,weights,np.random.random()>0.5)
+        assert np.all(Laguerre.microstructure == ms)
+
+    @pytest.mark.parametrize('approach',['Laguerre','Voronoi'])
+    def test_tessellate_bicrystal(self,approach):
+        grid  = np.random.randint(5,10,3)*2
+        size  = grid.astype(np.float)
+        seeds = np.vstack((size*np.array([0.5,0.25,0.5]),size*np.array([0.5,0.75,0.5])))
+        microstructure = np.ones(grid)
+        microstructure[:,grid[1]//2:,:] = 2
+        if   approach == 'Laguerre':
+            geom = Geom.from_Laguerre_tessellation(grid,size,seeds,np.ones(2),np.random.random()>0.5)
+        elif approach == 'Voronoi':
+            geom = Geom.from_Voronoi_tessellation(grid,size,seeds,            np.random.random()>0.5)
+        assert np.all(geom.microstructure == microstructure)

python/tests/test_VTK.py

@@ -0,0 +1,47 @@
+import os
+
+import pytest
+import numpy as np
+
+from damask import VTK
+
+@pytest.fixture
+def reference_dir(reference_dir_base):
+    """Directory containing reference results."""
+    return os.path.join(reference_dir_base,'Result')
+
+class TestVTK:
+
+    def test_rectilinearGrid(self,tmp_path):
+        grid   = np.random.randint(5,10,3)*2
+        size   = np.random.random(3) + 1.0
+        origin = np.random.random(3)
+        v = VTK.from_rectilinearGrid(grid,size,origin)
+        s = v.__repr__()
+        v.write(os.path.join(tmp_path,'rectilinearGrid'))
+        v = VTK.from_file(os.path.join(tmp_path,'rectilinearGrid.vtr'))
+        assert(s == v.__repr__())
+
+    def test_polyData(self,tmp_path):
+        points = np.random.rand(3,100)
+        v = VTK.from_polyData(points)
+        s = v.__repr__()
+        v.write(os.path.join(tmp_path,'polyData'))
+        v = VTK.from_file(os.path.join(tmp_path,'polyData.vtp'))
+        assert(s == v.__repr__())
+
+    @pytest.mark.parametrize('cell_type,n',[
+                                            ('VTK_hexahedron',8),
+                                            ('TETRA',4),
+                                            ('quad',4),
+                                            ('VTK_TRIANGLE',3)
+                                            ]
+                            )
+    def test_unstructuredGrid(self,tmp_path,cell_type,n):
+        nodes = np.random.rand(n,3)
+        connectivity = np.random.choice(np.arange(n),n,False).reshape(-1,n)
+        v = VTK.from_unstructuredGrid(nodes,connectivity,cell_type)
+        s = v.__repr__()
+        v.write(os.path.join(tmp_path,'unstructuredGrid'))
+        v = VTK.from_file(os.path.join(tmp_path,'unstructuredGrid.vtu'))
+        assert(s == v.__repr__())

src/DAMASK_interface.f90

@@ -13,7 +13,7 @@
 #define INTEL_MIN 1700
 #define PETSC_MAJOR 3
 #define PETSC_MINOR_MIN 10
-#define PETSC_MINOR_MAX 12
+#define PETSC_MINOR_MAX 13
 
 module DAMASK_interface
   use, intrinsic :: iso_fortran_env
@@ -25,7 +25,7 @@ module DAMASK_interface
   
   implicit none
   private
-  logical,                       public, protected :: &
+  logical,          volatile,    public, protected :: &
     SIGTERM, &                                                                                      !< termination signal 
     SIGUSR1, &                                                                                      !< 1. user-defined signal
     SIGUSR2                                                                                         !< 2. user-defined signal

src/DAMASK_marc.f90

@@ -43,6 +43,9 @@ module DAMASK_interface
   logical,          protected, public :: symmetricSolver
   character(len=*), parameter, public :: INPUTFILEEXTENSION = '.dat'
 
+  logical, dimension(:,:), public, allocatable :: &
+    calcMode                                                                                        !< calculate or collect (ping pong scheme)
+
   public :: &
     DAMASK_interface_init, &
     getSolverJobName
@@ -102,7 +105,6 @@ function getSolverJobName()
   character(len=*), parameter   :: pathSep = achar(47)//achar(92)                                   ! forward and backward slash
   integer :: extPos
 
-  inputName=''
   inquire(5, name=inputName)                                                                        ! determine inputfile
   extPos = len_trim(inputName)-4
   getSolverJobName=inputName(scan(inputName,pathSep,back=.true.)+1:extPos)
@@ -179,6 +181,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
  use FEsolving
  use debug
  use discretization_marc
+ use homogenization
  use CPFEM
 
  implicit none

src/FEsolving.f90

@@ -8,16 +8,8 @@ module FEsolving
   implicit none
   public
 
-  logical :: &
-    terminallyIll = .false.                                                                         !< at least one material point is terminally ill
-
   integer, dimension(2) :: &
     FEsolving_execElem, &                                                                           !< for ping-pong scheme always whole range, otherwise one specific element
     FEsolving_execIP                                                                                !< for ping-pong scheme always range to max IP, otherwise one specific IP
 
-#if defined(Marc4DAMASK)
-  logical, dimension(:,:), allocatable :: &
-    calcMode                                                                                        !< do calculation or simply collect when using ping pong scheme
-#endif
-
 end module FEsolving

src/constitutive_plastic_dislotwin.f90

@@ -568,7 +568,22 @@ module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
                        + ddot_gamma_dtau_slip(i) * prm%P_sl(k,l,i) * prm%P_sl(m,n,i)
   enddo slipContribution
 
-  !ToDo: Why do this before shear banding?
+  call kinetics_twin(Mp,T,dot_gamma_sl,instance,of,dot_gamma_twin,ddot_gamma_dtau_twin)
+  twinContibution: do i = 1, prm%sum_N_tw
+    Lp = Lp + dot_gamma_twin(i)*prm%P_tw(1:3,1:3,i)
+    forall (k=1:3,l=1:3,m=1:3,n=1:3) &
+      dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+                       + ddot_gamma_dtau_twin(i)* prm%P_tw(k,l,i)*prm%P_tw(m,n,i)
+  enddo twinContibution
+
+  call kinetics_trans(Mp,T,dot_gamma_sl,instance,of,dot_gamma_tr,ddot_gamma_dtau_trans)
+  transContibution: do i = 1, prm%sum_N_tr
+    Lp = Lp + dot_gamma_tr(i)*prm%P_tr(1:3,1:3,i)
+    forall (k=1:3,l=1:3,m=1:3,n=1:3) &
+      dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+                       + ddot_gamma_dtau_trans(i)* prm%P_tr(k,l,i)*prm%P_tr(m,n,i)
+  enddo transContibution
+
   Lp      = Lp      * f_unrotated
   dLp_dMp = dLp_dMp * f_unrotated
 
@@ -598,23 +613,6 @@ module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
 
   endif shearBandingContribution
 
-  call kinetics_twin(Mp,T,dot_gamma_sl,instance,of,dot_gamma_twin,ddot_gamma_dtau_twin)
-  twinContibution: do i = 1, prm%sum_N_tw
-    Lp = Lp + dot_gamma_twin(i)*prm%P_tw(1:3,1:3,i) * f_unrotated
-    forall (k=1:3,l=1:3,m=1:3,n=1:3) &
-      dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
-                       + ddot_gamma_dtau_twin(i)* prm%P_tw(k,l,i)*prm%P_tw(m,n,i) * f_unrotated
-  enddo twinContibution
-
-  call kinetics_trans(Mp,T,dot_gamma_sl,instance,of,dot_gamma_tr,ddot_gamma_dtau_trans)
-  transContibution: do i = 1, prm%sum_N_tr
-    Lp = Lp + dot_gamma_tr(i)*prm%P_tr(1:3,1:3,i) * f_unrotated
-    forall (k=1:3,l=1:3,m=1:3,n=1:3) &
-      dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
-                       + ddot_gamma_dtau_trans(i)* prm%P_tr(k,l,i)*prm%P_tr(m,n,i) * f_unrotated
-  enddo transContibution
-
-
   end associate
 
 end subroutine plastic_dislotwin_LpAndItsTangent

src/constitutive_plastic_nonlocal.f90

@@ -16,15 +16,15 @@ submodule(constitutive) plastic_nonlocal
     kB = 1.38e-23_pReal                                                                             !< Boltzmann constant in J/Kelvin
 
   ! storage order of dislocation types
-  integer, dimension(8), parameter :: &
+  integer, dimension(*), parameter :: &
     sgl = [1,2,3,4,5,6,7,8]                                                                         !< signed (single)
-  integer, dimension(5), parameter :: &
+  integer, dimension(*), parameter :: &
     edg = [1,2,5,6,9], &                                                                            !< edge
     scr = [3,4,7,8,10]                                                                              !< screw
-  integer, dimension(4), parameter :: &
+  integer, dimension(*), parameter :: &
     mob = [1,2,3,4], &                                                                              !< mobile
     imm = [5,6,7,8]                                                                                 !< immobile (blocked)
-  integer, dimension(2), parameter :: &
+  integer, dimension(*), parameter :: &
     dip = [9,10], &                                                                                 !< dipole
     imm_edg = imm(1:2), &                                                                           !< immobile edge
     imm_scr = imm(3:4)                                                                              !< immobile screw
@@ -1612,7 +1612,7 @@ end subroutine stateInit
 !--------------------------------------------------------------------------------------------------
 !> @brief calculates kinetics
 !--------------------------------------------------------------------------------------------------
-subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, Temperature, instance)
+pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, Temperature, instance)
 
   integer, intent(in) :: &
     c, &                                                                                            !< dislocation character (1:edge, 2:screw)
@@ -1727,7 +1727,7 @@ end subroutine kinetics
 !> @brief returns copy of current dislocation densities from state
 !> @details raw values is rectified
 !--------------------------------------------------------------------------------------------------
-function getRho(instance,of,ip,el)
+pure function getRho(instance,of,ip,el)
 
   integer, intent(in) :: instance, of,ip,el
   real(pReal), dimension(param(instance)%sum_N_sl,10) :: getRho
@@ -1752,7 +1752,7 @@ end function getRho
 !> @brief returns copy of current dislocation densities from state
 !> @details raw values is rectified
 !--------------------------------------------------------------------------------------------------
-function getRho0(instance,of,ip,el)
+pure function getRho0(instance,of,ip,el)
 
   integer, intent(in) :: instance, of,ip,el
   real(pReal), dimension(param(instance)%sum_N_sl,10) :: getRho0

src/crystallite.f90

@@ -301,7 +301,7 @@ function crystallite_stress(dummyArgumentToPreventInternalCompilerErrorWithGCC)
     e, &                                                                                            !< counter in element loop
     startIP, endIP, &
     s
-  logical, dimension(homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: todo     !ToDo: need to set some values to false in hase of different Ngrains
+  logical, dimension(homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: todo     !ToDo: need to set some values to false in has of different Ngrains
 
 #ifdef DEBUG
   if (iand(debug_level(debug_crystallite),debug_levelSelective) /= 0 &
@@ -1626,6 +1626,59 @@ logical pure function converged(residuum,state,atol)
 end function converged
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief calculates a jump in the state according to the current state and the current stress
+!> returns true, if state jump was successfull or not needed. false indicates NaN in delta state
+!--------------------------------------------------------------------------------------------------
+logical function stateJump(ipc,ip,el)
+
+  integer, intent(in):: &
+    el, &                       ! element index
+    ip, &                       ! integration point index
+    ipc                         ! grain index
+
+  integer :: &
+    c, &
+    p, &
+    mySource, &
+    myOffset, &
+    mySize
+
+  c = material_phaseMemberAt(ipc,ip,el)
+  p = material_phaseAt(ipc,el)
+
+  call constitutive_collectDeltaState(crystallite_S(1:3,1:3,ipc,ip,el), &
+                                      crystallite_Fe(1:3,1:3,ipc,ip,el), &
+                                      crystallite_Fi(1:3,1:3,ipc,ip,el), &
+                                      ipc,ip,el)
+
+  myOffset = plasticState(p)%offsetDeltaState
+  mySize   = plasticState(p)%sizeDeltaState
+
+  if( any(IEEE_is_NaN(plasticState(p)%deltaState(1:mySize,c)))) then
+    stateJump = .false.
+    return
+  endif
+
+  plasticState(p)%state(myOffset + 1:myOffset + mySize,c) = &
+  plasticState(p)%state(myOffset + 1:myOffset + mySize,c) + plasticState(p)%deltaState(1:mySize,c)
+
+  do mySource = 1, phase_Nsources(p)
+    myOffset = sourceState(p)%p(mySource)%offsetDeltaState
+    mySize   = sourceState(p)%p(mySource)%sizeDeltaState
+    if (any(IEEE_is_NaN(sourceState(p)%p(mySource)%deltaState(1:mySize,c)))) then
+      stateJump = .false.
+      return
+    endif
+    sourceState(p)%p(mySource)%state(myOffset + 1: myOffset + mySize,c) = &
+    sourceState(p)%p(mySource)%state(myOffset + 1: myOffset + mySize,c) + sourceState(p)%p(mySource)%deltaState(1:mySize,c)
+  enddo
+
+  stateJump = .true.
+
+end function stateJump
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief Write current  restart information (Field and constitutive data) to file.
 ! ToDo: Merge data into one file for MPI, move state to constitutive and homogenization, respectively

src/grid/spectral_utilities.f90

@@ -1056,14 +1056,15 @@ subroutine utilities_updateCoords(F)
   call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0,PETSC_COMM_WORLD,r,ierr)
   if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Irecv')
   call MPI_Wait(r,s,ierr)
+  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Wait')
 
   ! send top layer to process above
-  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Wait')
   call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,0,PETSC_COMM_WORLD,r,ierr)
   if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Isend')
   call MPI_Irecv(IPfluct_padded(:,:,:,1),      c,MPI_DOUBLE,rank_b,0,PETSC_COMM_WORLD,r,ierr)
   if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Irecv')
   call MPI_Wait(r,s,ierr)
+  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Wait')
 
  !--------------------------------------------------------------------------------------------------
  ! calculate nodal displacements

src/homogenization.f90

@@ -29,6 +29,8 @@ module homogenization
 
 !--------------------------------------------------------------------------------------------------
 ! General variables for the homogenization at a  material point
+  logical, public :: &
+    terminallyIll = .false.                                                                         !< at least one material point is terminally ill
   real(pReal),   dimension(:,:,:,:),   allocatable, public :: &
     materialpoint_F0, &                                                                             !< def grad of IP at start of FE increment
     materialpoint_F, &                                                                              !< def grad of IP to be reached at end of FE increment
@@ -171,22 +173,6 @@ subroutine homogenization_init
 
   write(6,'(/,a)') ' <<<+-  homogenization init  -+>>>'; flush(6)
 
-  if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0) then
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_dPdF:             ', shape(materialpoint_dPdF)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_F0:               ', shape(materialpoint_F0)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_F:                ', shape(materialpoint_F)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_subF0:            ', shape(materialpoint_subF0)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_subF:             ', shape(materialpoint_subF)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_P:                ', shape(materialpoint_P)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_subFrac:          ', shape(materialpoint_subFrac)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_subStep:          ', shape(materialpoint_subStep)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_subdt:            ', shape(materialpoint_subdt)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_requested:        ', shape(materialpoint_requested)
-    write(6,'(a32,1x,7(i8,1x))')   'materialpoint_converged:        ', shape(materialpoint_converged)
-    write(6,'(a32,1x,7(i8,1x),/)') 'materialpoint_doneAndHappy:     ', shape(materialpoint_doneAndHappy)
-  endif
-  flush(6)
-
   if (debug_g < 1 .or. debug_g > homogenization_Ngrains(material_homogenizationAt(debug_e))) &
     call IO_error(602,ext_msg='constituent', el=debug_e, g=debug_g)
 

src/lattice.f90

@@ -18,16 +18,16 @@ module lattice
 
 !--------------------------------------------------------------------------------------------------
 ! face centered cubic
-  integer, dimension(2), parameter :: &
+  integer, dimension(*), parameter :: &
     FCC_NSLIPSYSTEM = [12, 6]                                                                       !< # of slip systems per family for fcc
 
-  integer, dimension(1), parameter :: &
+  integer, dimension(*), parameter :: &
     FCC_NTWINSYSTEM = [12]                                                                          !< # of twin systems per family for fcc
 
-  integer, dimension(1), parameter :: &
+  integer, dimension(*), parameter :: &
     FCC_NTRANSSYSTEM = [12]                                                                         !< # of transformation systems per family for fcc
 
-  integer, dimension(1), parameter :: &
+  integer, dimension(*), parameter :: &
     FCC_NCLEAVAGESYSTEM = [3]                                                                       !< # of cleavage systems per family for fcc
 
   integer, parameter  :: &
@@ -109,13 +109,13 @@ module lattice
 
 !--------------------------------------------------------------------------------------------------
 ! body centered cubic
-  integer, dimension(2), parameter :: &
+  integer, dimension(*), parameter :: &
     BCC_NSLIPSYSTEM = [12, 12]                                                                      !< # of slip systems per family for bcc
 
-  integer, dimension(1), parameter :: &
+  integer, dimension(*), parameter :: &
     BCC_NTWINSYSTEM = [12]                                                                          !< # of twin systems per family for bcc
 
-  integer, dimension(1), parameter :: &
+  integer, dimension(*), parameter :: &
     BCC_NCLEAVAGESYSTEM = [3]                                                                       !< # of cleavage systems per family for bcc
 
   integer, parameter  :: &
@@ -187,10 +187,10 @@ module lattice
 
 !--------------------------------------------------------------------------------------------------
 ! hexagonal
-  integer, dimension(6), parameter :: &
+  integer, dimension(*), parameter :: &
     HEX_NSLIPSYSTEM = [3, 3, 3, 6, 12, 6]                                                           !< # of slip systems per family for hex
 
-  integer, dimension(4), parameter :: &
+  integer, dimension(*), parameter :: &
     HEX_NTWINSYSTEM = [6, 6, 6, 6]                                                                  !< # of slip systems per family for hex
 
   integer, parameter  :: &
@@ -280,7 +280,7 @@ module lattice
 
 !--------------------------------------------------------------------------------------------------
 ! body centered tetragonal
-  integer, dimension(13), parameter :: &
+  integer, dimension(*), parameter :: &
     BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ]                                      !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
 
   integer, parameter :: &
@@ -362,7 +362,7 @@ module lattice
 
 !--------------------------------------------------------------------------------------------------
 ! orthorhombic
-  integer, dimension(3), parameter :: &
+  integer, dimension(*), parameter :: &
     ORT_NCLEAVAGESYSTEM = [1, 1, 1]                                                                 !< # of cleavage systems per family for ortho
 
   integer, parameter  :: &

src/math.f90

@@ -30,14 +30,12 @@ module math
       1.0_pReal,0.0_pReal,0.0_pReal, &
       0.0_pReal,1.0_pReal,0.0_pReal, &
       0.0_pReal,0.0_pReal,1.0_pReal  &
-      ],[3,3])                                                                                      !< 3x3 Identity
+      ],shape(math_I3))                                                                             !< 3x3 Identity
 
-  real(pReal), dimension(6), parameter, private :: &
+  real(pReal), dimension(*), parameter, private :: &
-    NRMMANDEL = [&
+    NRMMANDEL = [1.0_pReal, 1.0_pReal,1.0_pReal, sqrt(2.0_pReal), sqrt(2.0_pReal), sqrt(2.0_pReal)] !< forward weighting for Mandel notation
-      1.0_pReal,       1.0_pReal,       1.0_pReal, &
-      sqrt(2.0_pReal), sqrt(2.0_pReal), sqrt(2.0_pReal) ]                                           !< forward weighting for Mandel notation
 
-  real(pReal), dimension(6), parameter, private :: &
+  real(pReal), dimension(*), parameter, private :: &
     INVNRMMANDEL = 1.0_pReal/NRMMANDEL                                                              !< backward weighting for Mandel notation
 
   integer, dimension (2,6), parameter, private :: &
@@ -48,7 +46,7 @@ module math
       1,2, &
       2,3, &
       1,3  &
-      ],[2,6])                                                                                      !< arrangement in Nye notation.
+      ],shape(MAPNYE))                                                                              !< arrangement in Nye notation.
 
   integer, dimension (2,6), parameter, private :: &
     MAPVOIGT = reshape([&
@@ -58,7 +56,7 @@ module math
       2,3, &
       1,3, &
       1,2  &
-      ],[2,6])                                                                                      !< arrangement in Voigt notation
+      ],shape(MAPVOIGT))                                                                            !< arrangement in Voigt notation
 
   integer, dimension (2,9), parameter, private :: &
     MAPPLAIN = reshape([&
@@ -71,7 +69,7 @@ module math
       3,1, &
       3,2, &
       3,3  &
-      ],[2,9])                                                                                      !< arrangement in Plain notation
+      ],shape(MAPPLAIN))                                                                            !< arrangement in Plain notation
 
   interface math_eye
     module procedure math_identity2nd
@@ -487,21 +485,19 @@ function math_invSym3333(A)
 
   real(pReal),dimension(3,3,3,3),intent(in) :: A
 
-  integer :: ierr
   integer,     dimension(6)        :: ipiv6
   real(pReal), dimension(6,6)      :: temp66
   real(pReal), dimension(6*(64+2)) :: work
-  logical                          :: error
+  integer                          :: ierr_i, ierr_f
   external :: &
     dgetrf, &
     dgetri
 
   temp66 = math_sym3333to66(A)
-  call dgetrf(6,6,temp66,6,ipiv6,ierr)
+  call dgetrf(6,6,temp66,6,ipiv6,ierr_i)
-  error = (ierr /= 0)
+  call dgetri(6,temp66,6,ipiv6,work,size(work,1),ierr_f)
-  call dgetri(6,temp66,6,ipiv6,work,size(work,1),ierr)
+
-  error = error .or. (ierr /= 0)
+  if (ierr_i /= 0 .or. ierr_f /= 0) then
-  if (error) then
     call IO_error(400, ext_msg = 'math_invSym3333')
   else
     math_invSym3333 = math_66toSym3333(temp66)