Merge branch 'development' of git.damask.mpie.de:damask/DAMASK into typehints_table

.gitlab-ci.yml

@@ -93,6 +93,27 @@ test_mesh_GNU:
     - cd PRIVATE/testing/pytest
     - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU
 
+test_grid_GNU-64bit:
+  stage: compile
+  script:
+    - module load Compiler/GNU/10 Libraries/PETSc/3.16.2/64bit
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU-64bit
+
+test_mesh_GNU-64bit:
+  stage: compile
+  script:
+    - module load Compiler/GNU/10 Libraries/PETSc/3.16.2/64bit
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU-64bit
+
+test_grid_IntelLLVM:
+  stage: compile
+  script:
+    - module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_IntelLLVM
+
 test_mesh_IntelLLVM:
   stage: compile
   script:
@@ -121,7 +142,6 @@ test_Marc:
     - cd PRIVATE/testing/pytest
     - pytest -k 'compile and Marc' --basetemp ${TESTROOT}/compile_Marc
 
-
 setup_grid:
   stage: compile
   script:
@@ -172,6 +192,10 @@ Marc:
 ###################################################################################################
 grid_runtime:
   stage: performance
+  before_script:
+    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
+    - source env/DAMASK.sh
+    - echo Job start:" $(date)"
   script:
     - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
     - cd $(mktemp -d)
@@ -186,10 +210,6 @@ grid_runtime:
         --output_dir ./
         --tag ${CI_COMMIT_SHA}
     - if [ ${CI_COMMIT_BRANCH} == development ]; then git commit -am ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}; git push; fi
-  before_script:
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
-    - source env/DAMASK.sh
-    - echo Job start:" $(date)"
 
 
 ###################################################################################################
@@ -209,19 +229,10 @@ update_revision:
   script:
     - cd $(mktemp -d)
     - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
-    - git checkout ${CI_COMMIT_SHA}
+    - git pull
-    - export VERSION=$(git describe)
+    - export VERSION=$(git describe ${CI_COMMIT_SHA})
     - echo ${VERSION} > python/damask/VERSION
-    - git add python/damask/VERSION
+    - git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
-    - git commit -m "[skip ci] updated version information after successful test of $VERSION"
+    - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
-    - export UPDATEDREV=$(git describe)                                                             # tested state + 1 commit
-    - git checkout master
-    - git pull
-    - git merge $UPDATEDREV -s recursive -X ours                                                    # conflicts occur only for inconsistent state
-    - git push
-    - git checkout development
-    - git pull
-    - git merge master -s recursive -X ours -m "[skip ci] Merge branch 'master' into development"   # only possible conflict is in VERSION file
-    - git push origin development                                                                   # development is unchanged (as master is based on it) but has updated VERSION file
   only:
     - development

install/MarcMentat/2020/Marc_tools/include_linux64.patch

@@ -12,17 +12,15 @@
  
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
-@@ -390,8 +395,8 @@
+@@ -390,7 +395,7 @@
    I8DEFINES=
    I8CDEFINES=
  else
 -  I8FFLAGS="-i8"
--  I8DEFINES="-DI64"
 +  I8FFLAGS="-i8 -integer-size 64"
-+  I8DEFINES="-DI64 -DINT=8"
+   I8DEFINES="-DI64"
    I8CDEFINES="-U_DOUBLE -D_SINGLE"
  fi
- 
 @@ -498,7 +503,7 @@
  PROFILE=" $PROFILE -pg"
  fi

install/MarcMentat/2021.2/Marc_tools/include_linux64.patch

@@ -12,17 +12,15 @@
  
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
-@@ -439,8 +444,8 @@
+@@ -439,7 +444,7 @@
    I8DEFINES=
    I8CDEFINES=
  else
 -  I8FFLAGS="-i8"
--  I8DEFINES="-DI64"
 +  I8FFLAGS="-i8 -integer-size 64"
-+  I8DEFINES="-DI64 -DINT=8"
+   I8DEFINES="-DI64"
    I8CDEFINES="-U_DOUBLE -D_SINGLE"
  fi
- 
 @@ -556,7 +561,7 @@
  PROFILE=" $PROFILE -pg"
  fi

install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch

@@ -12,17 +12,15 @@
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
   DLLOUTDIR="$MARC_LIB"
-@@ -439,8 +444,8 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
+@@ -439,7 +444,7 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
    I8DEFINES=
    I8CDEFINES=
  else
 -  I8FFLAGS="-i8"
--  I8DEFINES="-DI64"
 +  I8FFLAGS="-i8 -integer-size 64"
-+  I8DEFINES="-DI64 -DINT=8"
+   I8DEFINES="-DI64"
    I8CDEFINES="-U_DOUBLE -D_SINGLE"
  fi
- 
 @@ -556,7 +561,7 @@ then
  PROFILE=" $PROFILE -pg"
  fi

python/damask/VERSION

@@ -1 +1 @@
-v3.0.0-alpha5-375-g76fe2d2b3
+v3.0.0-alpha5-389-ga000e477c

python/damask/__init__.py

@@ -8,6 +8,7 @@ with open(_Path(__file__).parent/_Path('VERSION')) as _f:
     version = _re.sub(r'^v','',_f.readline().strip())
     __version__ = version
 
+from .                 import _typehints       # noqa
 from .                 import util             # noqa
 from .                 import seeds            # noqa
 from .                 import tensor           # noqa

python/damask/_colormap.py

@@ -3,13 +3,9 @@ import json
 import functools
 import colorsys
 from pathlib import Path
-from typing import Sequence, Union, TextIO
+from typing import Union, TextIO
 
 import numpy as np
-try:
-    from numpy.typing import ArrayLike
-except ImportError:
-    ArrayLike = Union[np.ndarray,Sequence[float]] # type: ignore
 import scipy.interpolate as interp
 import matplotlib as mpl
 if os.name == 'posix' and 'DISPLAY' not in os.environ:
@@ -18,6 +14,7 @@ import matplotlib.pyplot as plt
 from matplotlib import cm
 from PIL import Image
 
+from ._typehints import FloatSequence, FileHandle
 from . import util
 from . import Table
 
@@ -82,8 +79,8 @@ class Colormap(mpl.colors.ListedColormap):
 
 
     @staticmethod
-    def from_range(low: ArrayLike,
+    def from_range(low: FloatSequence,
-                   high: ArrayLike,
+                   high: FloatSequence,
                    name: str = 'DAMASK colormap',
                    N: int = 256,
                    model: str = 'rgb') -> 'Colormap':
@@ -197,7 +194,7 @@ class Colormap(mpl.colors.ListedColormap):
 
 
     def at(self,
-           fraction : Union[float,Sequence[float]]) -> np.ndarray:
+           fraction : Union[float,FloatSequence]) -> np.ndarray:
         """
         Interpolate color at fraction.
 
@@ -208,7 +205,7 @@ class Colormap(mpl.colors.ListedColormap):
 
         Returns
         -------
-        color : np.ndarray, shape(...,4)
+        color : numpy.ndarray, shape(...,4)
             RGBA values of interpolated color(s).
 
         Examples
@@ -229,7 +226,7 @@ class Colormap(mpl.colors.ListedColormap):
 
     def shade(self,
               field: np.ndarray,
-              bounds: ArrayLike = None,
+              bounds: FloatSequence = None,
               gap: float = None) -> Image:
         """
         Generate PIL image of 2D field using colormap.
@@ -296,7 +293,7 @@ class Colormap(mpl.colors.ListedColormap):
 
 
     def _get_file_handle(self,
-                         fname: Union[TextIO, str, Path, None],
+                         fname: Union[FileHandle, None],
                          suffix: str = '') -> TextIO:
         """
         Provide file handle.
@@ -323,7 +320,7 @@ class Colormap(mpl.colors.ListedColormap):
             return fname
 
 
-    def save_paraview(self, fname: Union[TextIO, str, Path] = None):
+    def save_paraview(self, fname: FileHandle = None):
         """
         Save as JSON file for use in Paraview.
 
@@ -350,7 +347,7 @@ class Colormap(mpl.colors.ListedColormap):
         fhandle.write('\n')
 
 
-    def save_ASCII(self, fname: Union[TextIO, str, Path] = None):
+    def save_ASCII(self, fname: FileHandle = None):
         """
         Save as ASCII file.
 
@@ -365,7 +362,7 @@ class Colormap(mpl.colors.ListedColormap):
         t.save(self._get_file_handle(fname,'.txt'))
 
 
-    def save_GOM(self, fname: Union[TextIO, str, Path] = None):
+    def save_GOM(self, fname: FileHandle = None):
         """
         Save as ASCII file for use in GOM Aramis.
 
@@ -385,7 +382,7 @@ class Colormap(mpl.colors.ListedColormap):
         self._get_file_handle(fname,'.legend').write(GOM_str)
 
 
-    def save_gmsh(self, fname: Union[TextIO, str, Path] = None):
+    def save_gmsh(self, fname: FileHandle = None):
         """
         Save as ASCII file for use in gmsh.
 

python/damask/_grid.py

@@ -3,6 +3,9 @@ import copy
 import warnings
 import multiprocessing as mp
 from functools import partial
+import typing
+from typing import Union, Optional, TextIO, List, Sequence
+from pathlib import Path
 
 import numpy as np
 import pandas as pd
@@ -13,7 +16,8 @@ from . import VTK
 from . import util
 from . import grid_filters
 from . import Rotation
-
+from . import Table
+from ._typehints import FloatSequence, IntSequence
 
 class Grid:
     """
@@ -25,30 +29,34 @@ class Grid:
     the physical size.
     """
 
-    def __init__(self,material,size,origin=[0.0,0.0,0.0],comments=[]):
+    def __init__(self,
+                 material: np.ndarray,
+                 size: FloatSequence,
+                 origin: FloatSequence = np.zeros(3),
+                 comments: Union[str, Sequence[str]] = []):
         """
         New geometry definition for grid solvers.
 
         Parameters
         ----------
-        material : numpy.ndarray of shape (:,:,:)
+        material : numpy.ndarray, shape (:,:,:)
             Material indices. The shape of the material array defines
             the number of cells.
-        size : list or numpy.ndarray of shape (3)
+        size : sequence of float, len (3)
             Physical size of grid in meter.
-        origin : list or numpy.ndarray of shape (3), optional
+        origin : sequence of float, len (3), optional
-            Coordinates of grid origin in meter.
+            Coordinates of grid origin in meter. Defaults to [0.0,0.0,0.0].
-        comments : list of str, optional
+        comments : (list of) str, optional
             Comments, e.g. history of operations.
 
         """
         self.material = material
-        self.size     = size
+        self.size = size                                                                            # type: ignore
-        self.origin   = origin
+        self.origin = origin                                                                        # type: ignore
-        self.comments = comments
+        self.comments = comments                                                                    # type: ignore
 
 
-    def __repr__(self):
+    def __repr__(self) -> str:
         """Basic information on grid definition."""
         mat_min = np.nanmin(self.material)
         mat_max = np.nanmax(self.material)
@@ -62,14 +70,14 @@ class Grid:
               ])
 
 
-    def __copy__(self):
+    def __copy__(self) -> "Grid":
         """Create deep copy."""
         return copy.deepcopy(self)
 
     copy = __copy__
 
 
-    def __eq__(self,other):
+    def __eq__(self, other: object) -> bool:
         """
         Test equality of other.
 
@@ -79,22 +87,24 @@ class Grid:
             Grid to compare self against.
 
         """
-        return (np.allclose(other.size,self.size)
+        if not isinstance(other, Grid):
+            return NotImplemented
+        return bool(np.allclose(other.size,self.size)
             and np.allclose(other.origin,self.origin)
             and np.all(other.cells == self.cells)
             and np.all(other.material == self.material))
 
 
     @property
-    def material(self):
+    def material(self) -> np.ndarray:
         """Material indices."""
         return self._material
 
     @material.setter
-    def material(self,material):
+    def material(self, material: np.ndarray):
         if len(material.shape) != 3:
             raise ValueError(f'invalid material shape {material.shape}')
-        elif material.dtype not in np.sctypes['float'] + np.sctypes['int']:
+        elif material.dtype not in np.sctypes['float'] and material.dtype not in np.sctypes['int']:
             raise TypeError(f'invalid material data type {material.dtype}')
         else:
             self._material = np.copy(material)
@@ -105,59 +115,59 @@ class Grid:
 
 
     @property
-    def size(self):
+    def size(self) -> np.ndarray:
         """Physical size of grid in meter."""
         return self._size
 
     @size.setter
-    def size(self,size):
+    def size(self, size: FloatSequence):
         if len(size) != 3 or any(np.array(size) < 0):
             raise ValueError(f'invalid size {size}')
         else:
             self._size = np.array(size)
 
     @property
-    def origin(self):
+    def origin(self) -> np.ndarray:
         """Coordinates of grid origin in meter."""
         return self._origin
 
     @origin.setter
-    def origin(self,origin):
+    def origin(self, origin: FloatSequence):
         if len(origin) != 3:
             raise ValueError(f'invalid origin {origin}')
         else:
             self._origin = np.array(origin)
 
     @property
-    def comments(self):
+    def comments(self) -> List[str]:
         """Comments, e.g. history of operations."""
         return self._comments
 
     @comments.setter
-    def comments(self,comments):
+    def comments(self, comments: Union[str, Sequence[str]]):
         self._comments = [str(c) for c in comments] if isinstance(comments,list) else [str(comments)]
 
 
     @property
-    def cells(self):
+    def cells(self) -> np.ndarray:
         """Number of cells in x,y,z direction."""
         return np.asarray(self.material.shape)
 
 
     @property
-    def N_materials(self):
+    def N_materials(self) -> int:
         """Number of (unique) material indices within grid."""
         return np.unique(self.material).size
 
 
     @staticmethod
-    def load(fname):
+    def load(fname: Union[str, Path]) -> "Grid":
         """
         Load from VTK image data file.
 
         Parameters
         ----------
-        fname : str or or pathlib.Path
+        fname : str or pathlib.Path
             Grid file to read. Valid extension is .vti, which will be appended
             if not given.
 
@@ -178,8 +188,9 @@ class Grid:
                     comments=comments)
 
 
+    @typing. no_type_check
     @staticmethod
-    def load_ASCII(fname):
+    def load_ASCII(fname)-> "Grid":
         """
         Load from geom file.
 
@@ -198,15 +209,17 @@ class Grid:
 
         """
         warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.0.0', DeprecationWarning,2)
-        try:
+        if isinstance(fname, (str, Path)):
             f = open(fname)
-        except TypeError:
+        elif isinstance(fname, TextIO):
             f = fname
+        else:
+            raise TypeError
 
         f.seek(0)
         try:
-            header_length,keyword = f.readline().split()[:2]
+            header_length_,keyword = f.readline().split()[:2]
-            header_length = int(header_length)
+            header_length = int(header_length_)
         except ValueError:
             header_length,keyword = (-1, 'invalid')
         if not keyword.startswith('head') or header_length < 3:
@@ -226,19 +239,19 @@ class Grid:
             else:
                 comments.append(line.strip())
 
-        material = np.empty(cells.prod())                                                           # initialize as flat array
+        material = np.empty(int(cells.prod()))                                                      # initialize as flat array
         i = 0
         for line in content[header_length:]:
             items = line.split('#')[0].split()
             if len(items) == 3:
                 if items[1].lower() == 'of':
-                    items = np.ones(int(items[0]))*float(items[2])
+                    material_entry = np.ones(int(items[0]))*float(items[2])
                 elif items[1].lower() == 'to':
-                    items = np.linspace(int(items[0]),int(items[2]),
+                    material_entry = np.linspace(int(items[0]),int(items[2]),
                                         abs(int(items[2])-int(items[0]))+1,dtype=float)
-                else:                        items = list(map(float,items))
+                else:                        material_entry = list(map(float, items))
-            else:                            items = list(map(float,items))
+            else:                            material_entry = list(map(float, items))
-            material[i:i+len(items)] = items
+            material[i:i+len(material_entry)] = material_entry
             i += len(items)
 
         if i != cells.prod():
@@ -251,13 +264,13 @@ class Grid:
 
 
     @staticmethod
-    def load_Neper(fname):
+    def load_Neper(fname: Union[str, Path]) -> "Grid":
         """
         Load from Neper VTK file.
 
         Parameters
         ----------
-        fname : str, pathlib.Path, or file handle
+        fname : str or pathlib.Path
             Geometry file to read.
 
         Returns
@@ -276,10 +289,10 @@ class Grid:
 
 
     @staticmethod
-    def load_DREAM3D(fname,
+    def load_DREAM3D(fname: Union[str, Path],
-                     feature_IDs=None,cell_data=None,
+                     feature_IDs: str = None, cell_data: str = None,
-                     phases='Phases',Euler_angles='EulerAngles',
+                     phases: str = 'Phases', Euler_angles: str = 'EulerAngles',
-                     base_group=None):
+                     base_group: str = None) -> "Grid":
         """
         Load DREAM.3D (HDF5) file.
 
@@ -290,24 +303,24 @@ class Grid:
 
         Parameters
         ----------
-        fname : str
+        fname : str or or pathlib.Path
             Filename of the DREAM.3D (HDF5) file.
-        feature_IDs : str
+        feature_IDs : str, optional
             Name of the dataset containing the mapping between cells and
             grain-wise data. Defaults to 'None', in which case cell-wise
             data is used.
-        cell_data : str
+        cell_data : str, optional
             Name of the group (folder) containing cell-wise data. Defaults to
             None in wich case it is automatically detected.
-        phases : str
+        phases : str, optional
             Name of the dataset containing the phase ID. It is not used for
             grain-wise data, i.e. when feature_IDs is not None.
             Defaults to 'Phases'.
-        Euler_angles : str
+        Euler_angles : str, optional
             Name of the dataset containing the crystallographic orientation as
             Euler angles in radians It is not used for grain-wise data, i.e.
             when feature_IDs is not None. Defaults to 'EulerAngles'.
-        base_group : str
+        base_group : str, optional
             Path to the group (folder) that contains geometry (_SIMPL_GEOMETRY),
             and grain- or cell-wise data. Defaults to None, in which case
             it is set as the path that contains _SIMPL_GEOMETRY/SPACING.
@@ -339,7 +352,9 @@ class Grid:
 
 
     @staticmethod
-    def from_table(table,coordinates,labels):
+    def from_table(table: Table,
+                   coordinates: str,
+                   labels: Union[str, Sequence[str]]) -> "Grid":
         """
         Create grid from ASCII table.
 
@@ -350,7 +365,7 @@ class Grid:
         coordinates : str
             Label of the vector column containing the spatial coordinates.
             Need to be ordered (1./x fast, 3./z slow).
-        labels : str or list of str
+        labels : (list of) str
             Label(s) of the columns containing the material definition.
             Each unique combination of values results in one material ID.
 
@@ -372,28 +387,33 @@ class Grid:
 
 
     @staticmethod
-    def _find_closest_seed(seeds, weights, point):
+    def _find_closest_seed(seeds: np.ndarray, weights: np.ndarray, point: np.ndarray) -> np.integer:
         return np.argmin(np.sum((np.broadcast_to(point,(len(seeds),3))-seeds)**2,axis=1) - weights)
 
     @staticmethod
-    def from_Laguerre_tessellation(cells,size,seeds,weights,material=None,periodic=True):
+    def from_Laguerre_tessellation(cells: IntSequence,
+                                   size: FloatSequence,
+                                   seeds: np.ndarray,
+                                   weights: FloatSequence,
+                                   material: IntSequence = None,
+                                   periodic: bool = True):
         """
         Create grid from Laguerre tessellation.
 
         Parameters
         ----------
-        cells : int numpy.ndarray of shape (3)
+        cells : sequence of int, len (3)
             Number of cells in x,y,z direction.
-        size : list or numpy.ndarray of shape (3)
+        size : sequence of float, len (3)
             Physical size of the grid in meter.
-        seeds : numpy.ndarray of shape (:,3)
+        seeds : numpy.ndarray, 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 : sequence of float, len (seeds.shape[0])
             Weights of the seeds. Setting all weights to 1.0 gives a standard Voronoi tessellation.
-        material : numpy.ndarray of shape (seeds.shape[0]), optional
+        material : sequence of int, len (seeds.shape[0]), optional
             Material ID of the seeds.
             Defaults to None, in which case materials are consecutively numbered.
-        periodic : Boolean, optional
+        periodic : bool, optional
             Assume grid to be periodic. Defaults to True.
 
         Returns
@@ -421,29 +441,33 @@ class Grid:
 
         if periodic: material_ %= len(weights)
 
-        return Grid(material = material_ if material is None else material[material_],
+        return Grid(material = material_ if material is None else np.array(material)[material_],
                     size     = size,
                     comments = util.execution_stamp('Grid','from_Laguerre_tessellation'),
                    )
 
 
     @staticmethod
-    def from_Voronoi_tessellation(cells,size,seeds,material=None,periodic=True):
+    def from_Voronoi_tessellation(cells: IntSequence,
+                                  size: FloatSequence,
+                                  seeds: np.ndarray,
+                                  material: IntSequence = None,
+                                  periodic: bool = True) -> "Grid":
         """
         Create grid from Voronoi tessellation.
 
         Parameters
         ----------
-        cells : int numpy.ndarray of shape (3)
+        cells : sequence of int, len (3)
             Number of cells in x,y,z direction.
-        size : list or numpy.ndarray of shape (3)
+        size : sequence of float, len (3)
             Physical size of the grid in meter.
-        seeds : numpy.ndarray of shape (:,3)
+        seeds : numpy.ndarray, shape (:,3)
             Position of the seed points in meter. All points need to lay within the box.
-        material : numpy.ndarray of shape (seeds.shape[0]), optional
+        material : sequence of int, len (seeds.shape[0]), optional
             Material ID of the seeds.
             Defaults to None, in which case materials are consecutively numbered.
-        periodic : Boolean, optional
+        periodic : bool, optional
             Assume grid to be periodic. Defaults to True.
 
         Returns
@@ -460,7 +484,7 @@ class Grid:
         except TypeError:
             material_ = tree.query(coords, n_jobs = int(os.environ.get('OMP_NUM_THREADS',4)))[1]    # scipy <1.6
 
-        return Grid(material = (material_ if material is None else material[material_]).reshape(cells),
+        return Grid(material = (material_ if material is None else np.array(material)[material_]).reshape(cells),
                     size     = size,
                     comments = util.execution_stamp('Grid','from_Voronoi_tessellation'),
                    )
@@ -509,15 +533,20 @@ class Grid:
 
 
     @staticmethod
-    def from_minimal_surface(cells,size,surface,threshold=0.0,periods=1,materials=(0,1)):
+    def from_minimal_surface(cells: IntSequence,
+                             size: FloatSequence,
+                             surface: str,
+                             threshold: float = 0.0,
+                             periods: int = 1,
+                             materials: IntSequence = (0,1)) -> "Grid":
         """
         Create grid from definition of triply periodic minimal surface.
 
         Parameters
         ----------
-        cells : int numpy.ndarray of shape (3)
+        cells : sequence of int, len (3)
             Number of cells in x,y,z direction.
-        size : list or numpy.ndarray of shape (3)
+        size : sequence of float, len (3)
             Physical size of the grid in meter.
         surface : str
             Type of the minimal surface. See notes for details.
@@ -525,7 +554,7 @@ class Grid:
             Threshold of the minimal surface. Defaults to 0.0.
         periods : integer, optional.
             Number of periods per unit cell. Defaults to 1.
-        materials : (int, int), optional
+        materials : sequence of int, len (2)
             Material IDs. Defaults to (0,1).
 
         Returns
@@ -566,22 +595,21 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> damask.Grid.from_minimal_surface(np.array([64]*3,int),np.ones(3),
+        >>> damask.Grid.from_minimal_surface([64]*3,np.ones(3)*1.e-4,'Gyroid')
-        ...                                  'Gyroid')
+        cells : 64 x 64 x 64
-        cells  a b c: 64 x 64 x 64
+        size  : 0.0001 x 0.0001 x 0.0001 / m³
-        size   x y z: 1.0 x 1.0 x 1.0
+        origin: 0.0   0.0   0.0 / m
-        origin x y z: 0.0   0.0   0.0
         # materials: 2
 
         Minimal surface of 'Neovius' type. non-default material IDs.
 
         >>> import numpy as np
         >>> import damask
-        >>> damask.Grid.from_minimal_surface(np.array([80]*3,int),np.ones(3),
+        >>> damask.Grid.from_minimal_surface([80]*3,np.ones(3)*5.e-4,
         ...                                  'Neovius',materials=(1,5))
-        cells  a b c: 80 x 80 x 80
+        cells : 80 x 80 x 80
-        size   x y z: 1.0 x 1.0 x 1.0
+        size  : 0.0005 x 0.0005 x 0.0005 / m³
-        origin x y z: 0.0   0.0   0.0
+        origin: 0.0   0.0   0.0 / m
         # materials: 2 (min: 1, max: 5)
 
         """
@@ -595,7 +623,7 @@ class Grid:
                    )
 
 
-    def save(self,fname,compress=True):
+    def save(self, fname: Union[str, Path], compress: bool = True):
         """
         Save as VTK image data file.
 
@@ -611,10 +639,10 @@ class Grid:
         v.add(self.material.flatten(order='F'),'material')
         v.add_comments(self.comments)
 
-        v.save(fname if str(fname).endswith('.vti') else str(fname)+'.vti',parallel=False,compress=compress)
+        v.save(fname,parallel=False,compress=compress)
 
 
-    def save_ASCII(self,fname):
+    def save_ASCII(self, fname: Union[str, TextIO]):
         """
         Save as geom file.
 
@@ -644,26 +672,33 @@ class Grid:
                    header='\n'.join(header), fmt=format_string, comments='')
 
 
-    def show(self):
+    def show(self) -> None:
         """Show on screen."""
         VTK.from_rectilinear_grid(self.cells,self.size,self.origin).show()
 
 
-    def add_primitive(self,dimension,center,exponent,
+    def add_primitive(self,
-                      fill=None,R=Rotation(),inverse=False,periodic=True):
+                      dimension: Union[FloatSequence, IntSequence],
+                      center: Union[FloatSequence, IntSequence],
+                      exponent: Union[FloatSequence, float],
+                      fill: int = None,
+                      R: Rotation = Rotation(),
+                      inverse: bool = False,
+                      periodic: bool = True) -> "Grid":
         """
         Insert a primitive geometric object at a given position.
 
         Parameters
         ----------
-        dimension : int or float numpy.ndarray of shape (3)
+        dimension : sequence of int or float, len (3)
-            Dimension (diameter/side length) of the primitive. If given as
+            Dimension (diameter/side length) of the primitive.
-            integers, cell centers are addressed.
+            If given as integers, cell centers are addressed.
-            If given as floats, coordinates are addressed.
+            If given as floats, physical coordinates are addressed.
-        center : int or float numpy.ndarray of shape (3)
+        center : sequence of int or float, len (3)
-            Center of the primitive. If given as integers, cell centers are addressed.
+            Center of the primitive.
-            If given as floats, coordinates in space are addressed.
+            If given as integers, cell centers are addressed.
-        exponent : numpy.ndarray of shape (3) or float
+            If given as floats, physical coordinates are addressed.
+        exponent : float or sequence of float, len (3)
             Exponents for the three axes.
             0 gives octahedron (ǀxǀ^(2^0) + ǀyǀ^(2^0) + ǀzǀ^(2^0) < 1)
             1 gives sphere     (ǀxǀ^(2^1) + ǀyǀ^(2^1) + ǀzǀ^(2^1) < 1)
@@ -671,10 +706,10 @@ class Grid:
             Fill value for primitive. Defaults to material.max()+1.
         R : damask.Rotation, optional
             Rotation of primitive. Defaults to no rotation.
-        inverse : Boolean, optional
+        inverse : bool, optional
             Retain original materials within primitive and fill outside.
             Defaults to False.
-        periodic : Boolean, optional
+        periodic : bool, optional
             Assume grid to be periodic. Defaults to True.
 
         Returns
@@ -690,9 +725,9 @@ class Grid:
         >>> import damask
         >>> g = damask.Grid(np.zeros([64]*3,int), np.ones(3)*1e-4)
         >>> g.add_primitive(np.ones(3)*5e-5,np.ones(3)*5e-5,1)
-        cells  a b c: 64 x 64 x 64
+        cells : 64 x 64 x 64
-        size   x y z: 0.0001 x 0.0001 x 0.0001
+        size  : 0.0001 x 0.0001 x 0.0001 / m³
-        origin x y z: 0.0   0.0   0.0
+        origin: 0.0   0.0   0.0 / m
         # materials: 2
 
         Add a cube at the origin.
@@ -701,9 +736,9 @@ class Grid:
         >>> import damask
         >>> g = damask.Grid(np.zeros([64]*3,int), np.ones(3)*1e-4)
         >>> g.add_primitive(np.ones(3,int)*32,np.zeros(3),np.inf)
-        cells  a b c: 64 x 64 x 64
+        cells : 64 x 64 x 64
-        size   x y z: 0.0001 x 0.0001 x 0.0001
+        size  : 0.0001 x 0.0001 x 0.0001 / m³
-        origin x y z: 0.0   0.0   0.0
+        origin: 0.0   0.0   0.0 / m
         # materials: 2
 
         """
@@ -734,13 +769,13 @@ class Grid:
                    )
 
 
-    def mirror(self,directions,reflect=False):
+    def mirror(self, directions: Sequence[str], reflect: bool = False) -> "Grid":
         """
         Mirror grid along given directions.
 
         Parameters
         ----------
-        directions : iterable containing str
+        directions : (sequence of) str
             Direction(s) along which the grid is mirrored.
             Valid entries are 'x', 'y', 'z'.
         reflect : bool, optional
@@ -759,9 +794,9 @@ class Grid:
         >>> import damask
         >>> g = damask.Grid(np.zeros([32]*3,int), np.ones(3)*1e-4)
         >>> g.mirror('xy',True)
-        cells  a b c: 64 x 64 x 32
+        cells : 64 x 64 x 32
-        size   x y z: 0.0002 x 0.0002 x 0.0001
+        size  : 0.0002 x 0.0002 x 0.0001 / m³
-        origin x y z: 0.0   0.0   0.0
+        origin: 0.0   0.0   0.0 / m
         # materials: 1
 
         """
@@ -769,7 +804,7 @@ class Grid:
         if not set(directions).issubset(valid):
             raise ValueError(f'invalid direction {set(directions).difference(valid)} specified')
 
-        limits = [None,None] if reflect else [-2,0]
+        limits: Sequence[Optional[int]] = [None,None] if reflect else [-2,0]
         mat = self.material.copy()
 
         if 'x' in directions:
@@ -786,13 +821,13 @@ class Grid:
                    )
 
 
-    def flip(self,directions):
+    def flip(self, directions: Sequence[str]) -> "Grid":
         """
         Flip grid along given directions.
 
         Parameters
         ----------
-        directions : iterable containing str
+        directions : (sequence of) str
             Direction(s) along which the grid is flipped.
             Valid entries are 'x', 'y', 'z'.
 
@@ -815,15 +850,15 @@ class Grid:
                    )
 
 
-    def scale(self,cells,periodic=True):
+    def scale(self, cells: IntSequence, periodic: bool = True) -> "Grid":
         """
         Scale grid to new cells.
 
         Parameters
         ----------
-        cells : numpy.ndarray of shape (3)
+        cells : sequence of int, len (3)
             Number of cells in x,y,z direction.
-        periodic : Boolean, optional
+        periodic : bool, optional
             Assume grid to be periodic. Defaults to True.
 
         Returns
@@ -839,9 +874,9 @@ class Grid:
         >>> import damask
         >>> g = damask.Grid(np.zeros([32]*3,int),np.ones(3)*1e-4)
         >>> g.scale(g.cells*2)
-        cells  a b c: 64 x 64 x 64
+        cells : 64 x 64 x 64
-        size   x y z: 0.0001 x 0.0001 x 0.0001
+        size  : 0.0001 x 0.0001 x 0.0001 / m³
-        origin x y z: 0.0   0.0   0.0
+        origin: 0.0   0.0   0.0 / m
         # materials: 1
 
         """
@@ -859,7 +894,10 @@ class Grid:
                    )
 
 
-    def clean(self,stencil=3,selection=None,periodic=True):
+    def clean(self,
+              stencil: int = 3,
+              selection: IntSequence = None,
+              periodic: bool = True) -> "Grid":
         """
         Smooth grid by selecting most frequent material index within given stencil at each location.
 
@@ -867,9 +905,9 @@ class Grid:
         ----------
         stencil : int, optional
             Size of smoothing stencil.
-        selection : list, optional
+        selection : sequence of int, optional
             Field values that can be altered. Defaults to all.
-        periodic : Boolean, optional
+        periodic : bool, optional
             Assume grid to be periodic. Defaults to True.
 
         Returns
@@ -878,7 +916,7 @@ class Grid:
             Updated grid-based geometry.
 
         """
-        def mostFrequent(arr,selection=None):
+        def mostFrequent(arr: np.ndarray, selection = None):
             me = arr[arr.size//2]
             if selection is None or me in selection:
                 unique, inverse = np.unique(arr, return_inverse=True)
@@ -899,7 +937,7 @@ class Grid:
                    )
 
 
-    def renumber(self):
+    def renumber(self) -> "Grid":
         """
         Renumber sorted material indices as 0,...,N-1.
 
@@ -918,7 +956,7 @@ class Grid:
                    )
 
 
-    def rotate(self,R,fill=None):
+    def rotate(self, R: Rotation, fill: int = None) -> "Grid":
         """
         Rotate grid (pad if required).
 
@@ -926,7 +964,7 @@ class Grid:
         ----------
         R : damask.Rotation
             Rotation to apply to the grid.
-        fill : int or float, optional
+        fill : int, optional
             Material index to fill the corners. Defaults to material.max() + 1.
 
         Returns
@@ -956,17 +994,20 @@ class Grid:
                    )
 
 
-    def canvas(self,cells=None,offset=None,fill=None):
+    def canvas(self,
+               cells: IntSequence = None,
+               offset: IntSequence = None,
+               fill: int = None) -> "Grid":
         """
         Crop or enlarge/pad grid.
 
         Parameters
         ----------
-        cells : numpy.ndarray of shape (3)
+        cells : sequence of int, len (3), optional
             Number of cells  x,y,z direction.
-        offset : numpy.ndarray of shape (3)
+        offset : sequence of int, len (3), optional
             Offset (measured in cells) from old to new grid [0,0,0].
-        fill : int or float, optional
+        fill : int, optional
             Material index to fill the background. Defaults to material.max() + 1.
 
         Returns
@@ -981,42 +1022,43 @@ class Grid:
         >>> import numpy as np
         >>> import damask
         >>> g = damask.Grid(np.zeros([32]*3,int),np.ones(3)*1e-4)
-        >>> g.canvas(np.array([32,32,16],int))
+        >>> g.canvas([32,32,16])
-        cells  a b c: 33 x 32 x 16
+        cells : 33 x 32 x 16
-        size   x y z: 0.0001 x 0.0001 x 5e-05
+        size  : 0.0001 x 0.0001 x 5e-05 / m³
-        origin x y z: 0.0   0.0   0.0
+        origin: 0.0   0.0   0.0 / m
         # materials: 1
 
         """
-        if offset is None: offset = 0
+        offset_ = np.array(offset,int) if offset is not None else np.zeros(3,int)
+        cells_ = np.array(cells,int) if cells is not None else self.cells
         if fill is None: fill = np.nanmax(self.material) + 1
         dtype = float if int(fill) != fill or self.material.dtype in np.sctypes['float'] else int
 
-        canvas = np.full(self.cells if cells is None else cells,fill,dtype)
+        canvas = np.full(cells_,fill,dtype)
 
-        LL = np.clip( offset,           0,np.minimum(self.cells,     cells+offset))
+        LL = np.clip( offset_,           0,np.minimum(self.cells,     cells_+offset_))
-        UR = np.clip( offset+cells,     0,np.minimum(self.cells,     cells+offset))
+        UR = np.clip( offset_+cells_,    0,np.minimum(self.cells,     cells_+offset_))
-        ll = np.clip(-offset,           0,np.minimum(     cells,self.cells-offset))
+        ll = np.clip(-offset_,           0,np.minimum(     cells_,self.cells-offset_))
-        ur = np.clip(-offset+self.cells,0,np.minimum(     cells,self.cells-offset))
+        ur = np.clip(-offset_+self.cells,0,np.minimum(     cells_,self.cells-offset_))
 
         canvas[ll[0]:ur[0],ll[1]:ur[1],ll[2]:ur[2]] = self.material[LL[0]:UR[0],LL[1]:UR[1],LL[2]:UR[2]]
 
         return Grid(material = canvas,
                     size     = self.size/self.cells*np.asarray(canvas.shape),
-                    origin   = self.origin+offset*self.size/self.cells,
+                    origin   = self.origin+offset_*self.size/self.cells,
                     comments = self.comments+[util.execution_stamp('Grid','canvas')],
                    )
 
 
-    def substitute(self,from_material,to_material):
+    def substitute(self, from_material: IntSequence, to_material: IntSequence) -> "Grid":
         """
         Substitute material indices.
 
         Parameters
         ----------
-        from_material : iterable of ints
+        from_material : sequence of int
             Material indices to be substituted.
-        to_material : iterable of ints
+        to_material : sequence of int
             New material indices.
 
         Returns
@@ -1038,7 +1080,7 @@ class Grid:
                    )
 
 
-    def sort(self):
+    def sort(self) -> "Grid":
         """
         Sort material indices such that min(material) is located at (0,0,0).
 
@@ -1060,7 +1102,11 @@ class Grid:
                    )
 
 
-    def vicinity_offset(self,vicinity=1,offset=None,trigger=[],periodic=True):
+    def vicinity_offset(self,
+                        vicinity: int = 1,
+                        offset: int = None,
+                        trigger: IntSequence = [],
+                        periodic: bool = True) -> "Grid":
         """
         Offset material index of points in the vicinity of xxx.
 
@@ -1076,10 +1122,10 @@ class Grid:
         offset : int, optional
             Offset (positive or negative) to tag material indices,
             defaults to material.max()+1.
-        trigger : list of ints, optional
+        trigger : sequence of int, optional
             List of material indices that trigger a change.
             Defaults to [], meaning that any different neighbor triggers a change.
-        periodic : Boolean, optional
+        periodic : bool, optional
             Assume grid to be periodic. Defaults to True.
 
         Returns
@@ -1088,8 +1134,7 @@ class Grid:
             Updated grid-based geometry.
 
         """
-        def tainted_neighborhood(stencil,trigger):
+        def tainted_neighborhood(stencil: np.ndarray, trigger):
-
             me = stencil[stencil.shape[0]//2]
             return np.any(stencil != me if len(trigger) == 0 else
                           np.in1d(stencil,np.array(list(set(trigger) - {me}))))
@@ -1108,15 +1153,15 @@ class Grid:
                    )
 
 
-    def get_grain_boundaries(self,periodic=True,directions='xyz'):
+    def get_grain_boundaries(self, periodic: bool = True, directions: Sequence[str] = 'xyz'):
         """
         Create VTK unstructured grid containing grain boundaries.
 
         Parameters
         ----------
-        periodic : Boolean, optional
+        periodic : bool, optional
             Assume grid to be periodic. Defaults to True.
-        directions : iterable containing str, optional
+        directions : (sequence of) string, optional
             Direction(s) along which the boundaries are determined.
             Valid entries are 'x', 'y', 'z'. Defaults to 'xyz'.
 

python/damask/_orientation.py

@@ -393,8 +393,8 @@ class Orientation(Rotation,Crystal):
 
         Returns
         -------
-        in : numpy.ndarray of quaternion.shape
+        in : numpy.ndarray of bool, quaternion.shape
-           Boolean array indicating whether Rodrigues-Frank vector falls into fundamental zone.
+            Whether Rodrigues-Frank vector falls into fundamental zone.
 
         Notes
         -----
@@ -437,8 +437,8 @@ class Orientation(Rotation,Crystal):
 
         Returns
         -------
-        in : numpy.ndarray of quaternion.shape
+        in : numpy.ndarray of bool, quaternion.shape
-           Boolean array indicating whether Rodrigues-Frank vector falls into disorientation FZ.
+            Whether Rodrigues-Frank vector falls into disorientation FZ.
 
         References
         ----------
@@ -651,8 +651,8 @@ class Orientation(Rotation,Crystal):
 
         Returns
         -------
-        in : numpy.ndarray of shape (...)
+        in : numpy.ndarray, shape (...)
-           Boolean array indicating whether vector falls into SST.
+            Whether vector falls into SST.
 
         """
         if not isinstance(vector,np.ndarray) or vector.shape[-1] != 3:

python/damask/_result.py

@@ -1817,7 +1817,7 @@ class Result:
         output : (list of) str, optional
             Names of the datasets to export to the file.
             Defaults to '*', in which case all datasets are exported.
-        overwrite : boolean, optional
+        overwrite : bool, optional
             Overwrite existing configuration files.
             Defaults to False.
 

python/damask/_rotation.py

@@ -671,7 +671,7 @@ class Rotation:
         ----------
         q : numpy.ndarray of shape (...,4)
             Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1, q_0 ≥ 0.
-        accept_homomorph : boolean, optional
+        accept_homomorph : bool, optional
             Allow homomorphic variants, i.e. q_0 < 0 (negative real hemisphere).
             Defaults to False.
         P : int ∈ {-1,1}, optional
@@ -706,7 +706,7 @@ class Rotation:
         phi : numpy.ndarray of shape (...,3)
             Euler angles (φ_1 ∈ [0,2π], ϕ ∈ [0,π], φ_2 ∈ [0,2π])
             or (φ_1 ∈ [0,360], ϕ ∈ [0,180], φ_2 ∈ [0,360]) if degrees == True.
-        degrees : boolean, optional
+        degrees : bool, optional
             Euler angles are given in degrees. Defaults to False.
 
         Notes
@@ -737,9 +737,9 @@ class Rotation:
         axis_angle : numpy.ndarray of shape (...,4)
             Axis and angle (n_1, n_2, n_3, ω) with ǀnǀ = 1 and ω ∈ [0,π]
             or ω ∈ [0,180] if degrees == True.
-        degrees : boolean, optional
+        degrees : bool, optional
             Angle ω is given in degrees. Defaults to False.
-        normalize: boolean, optional
+        normalize: bool, optional
             Allow ǀnǀ ≠ 1. Defaults to False.
         P : int ∈ {-1,1}, optional
             Sign convention. Defaults to -1.
@@ -773,9 +773,9 @@ class Rotation:
         ----------
         basis : numpy.ndarray of shape (...,3,3)
             Three three-dimensional lattice basis vectors.
-        orthonormal : boolean, optional
+        orthonormal : bool, optional
             Basis is strictly orthonormal, i.e. is free of stretch components. Defaults to True.
-        reciprocal : boolean, optional
+        reciprocal : bool, optional
             Basis vectors are given in reciprocal (instead of real) space. Defaults to False.
 
         """
@@ -851,7 +851,7 @@ class Rotation:
         ----------
         rho : numpy.ndarray of shape (...,4)
             Rodrigues–Frank vector (n_1, n_2, n_3, tan(ω/2)) with ǀnǀ = 1  and ω ∈ [0,π].
-        normalize : boolean, optional
+        normalize : bool, optional
             Allow ǀnǀ ≠ 1. Defaults to False.
         P : int ∈ {-1,1}, optional
             Sign convention. Defaults to -1.
@@ -977,9 +977,9 @@ class Rotation:
         N : integer, optional
             Number of discrete orientations to be sampled from the given ODF.
             Defaults to 500.
-        degrees : boolean, optional
+        degrees : bool, optional
             Euler space grid coordinates are in degrees. Defaults to True.
-        fractions : boolean, optional
+        fractions : bool, optional
             ODF values correspond to volume fractions, not probability densities.
             Defaults to True.
         rng_seed: {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
@@ -1033,7 +1033,7 @@ class Rotation:
             Standard deviation of (Gaussian) misorientation distribution.
         N : int, optional
             Number of samples. Defaults to 500.
-        degrees : boolean, optional
+        degrees : bool, optional
             sigma is given in degrees. Defaults to True.
         rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
             A seed to initialize the BitGenerator.
@@ -1072,7 +1072,7 @@ class Rotation:
             Defaults to 0.
         N : int, optional
             Number of samples. Defaults to 500.
-        degrees : boolean, optional
+        degrees : bool, optional
             sigma, alpha, and beta are given in degrees.
         rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
             A seed to initialize the BitGenerator.

python/damask/_typehints.py

@@ -0,0 +1,11 @@
+"""Functionality for typehints."""
+
+from typing import Sequence, Union, TextIO
+from pathlib import Path
+
+import numpy as np
+
+
+FloatSequence = Union[np.ndarray,Sequence[float]]
+IntSequence = Union[np.ndarray,Sequence[int]]
+FileHandle = Union[TextIO, str, Path]

python/damask/_vtk.py

@@ -28,8 +28,8 @@ class VTK:
         ----------
         vtk_data : subclass of vtk.vtkDataSet
             Description of geometry and topology, optionally with attached data.
-            Valid types are vtk.vtkRectilinearGrid, vtk.vtkUnstructuredGrid,
+            Valid types are vtk.vtkImageData, vtk.vtkUnstructuredGrid,
-            or vtk.vtkPolyData.
+            vtk.vtkPolyData, and vtk.vtkRectilinearGrid.
 
         """
         self.vtk_data = vtk_data
@@ -242,7 +242,7 @@ class VTK:
         ----------
         fname : str or pathlib.Path
             Filename for writing.
-        parallel : boolean, optional
+        parallel : bool, optional
             Write data in parallel background process. Defaults to True.
         compress : bool, optional
             Compress with zlib algorithm. Defaults to True.
@@ -419,7 +419,7 @@ class VTK:
         return writer.GetOutputString()
 
 
-    def show(self):
+    def show(self) -> None:
         """
         Render.
 

python/damask/grid_filters.py

@@ -12,21 +12,23 @@ the following operations are required for tensorial data:
 
 """
 
-from typing import Sequence, Tuple, Union
+from typing import Tuple as _Tuple
 
 from scipy import spatial as _spatial
 import numpy as _np
 
+from ._typehints import FloatSequence as _FloatSequence, IntSequence as _IntSequence
 
-def _ks(size: _np.ndarray, cells: Union[_np.ndarray,Sequence[int]], first_order: bool = False) -> _np.ndarray:
+
+def _ks(size: _FloatSequence, cells: _IntSequence, first_order: bool = False) -> _np.ndarray:
     """
     Get wave numbers operator.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    cells : numpy.ndarray of shape (3)
+    cells : sequence of int, len (3)
         Number of cells.
     first_order : bool, optional
         Correction for first order derivatives, defaults to False.
@@ -45,20 +47,20 @@ def _ks(size: _np.ndarray, cells: Union[_np.ndarray,Sequence[int]], first_order:
     return _np.stack(_np.meshgrid(k_sk,k_sj,k_si,indexing = 'ij'), axis=-1)
 
 
-def curl(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
+def curl(size: _FloatSequence, f: _np.ndarray) -> _np.ndarray:
     u"""
     Calculate curl of a vector or tensor field in Fourier space.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    f : numpy.ndarray of shape (:,:,:,3) or (:,:,:,3,3)
+    f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
         Periodic field of which the curl is calculated.
 
     Returns
     -------
-    ∇ × f : numpy.ndarray
+    ∇ × f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
         Curl of f.
 
     """
@@ -76,20 +78,20 @@ def curl(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
     return _np.fft.irfftn(curl_,axes=(0,1,2),s=f.shape[:3])
 
 
-def divergence(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
+def divergence(size: _FloatSequence, f: _np.ndarray) -> _np.ndarray:
     u"""
     Calculate divergence of a vector or tensor field in Fourier space.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    f : numpy.ndarray of shape (:,:,:,3) or (:,:,:,3,3)
+    f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
         Periodic field of which the divergence is calculated.
 
     Returns
     -------
-    ∇ · f : numpy.ndarray
+    ∇ · f : numpy.ndarray, shape (:,:,:,1) or (:,:,:,3)
         Divergence of f.
 
     """
@@ -103,20 +105,20 @@ def divergence(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
     return _np.fft.irfftn(div_,axes=(0,1,2),s=f.shape[:3])
 
 
-def gradient(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
+def gradient(size: _FloatSequence, f: _np.ndarray) -> _np.ndarray:
     u"""
     Calculate gradient of a scalar or vector field in Fourier space.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    f : numpy.ndarray of shape (:,:,:,1) or (:,:,:,3)
+    f : numpy.ndarray, shape (:,:,:,1) or (:,:,:,3)
         Periodic field of which the gradient is calculated.
 
     Returns
     -------
-    ∇ f : numpy.ndarray
+    ∇ f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
         Divergence of f.
 
     """
@@ -130,29 +132,30 @@ def gradient(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
     return _np.fft.irfftn(grad_,axes=(0,1,2),s=f.shape[:3])
 
 
-def coordinates0_point(cells: Union[ _np.ndarray,Sequence[int]],
+def coordinates0_point(cells: _IntSequence,
-                       size: _np.ndarray,
+                       size: _FloatSequence,
-                       origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
+                       origin: _FloatSequence = _np.zeros(3)) -> _np.ndarray:
     """
     Cell center positions (undeformed).
 
     Parameters
     ----------
-    cells : numpy.ndarray of shape (3)
+    cells : sequence of int, len (3)
         Number of cells.
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    origin : numpy.ndarray, optional
+    origin : sequence of float, len(3), optional
         Physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
 
     Returns
     -------
-    x_p_0 : numpy.ndarray
+    x_p_0 : numpy.ndarray, shape (:,:,:,3)
         Undeformed cell center coordinates.
 
     """
-    start = origin        + size/_np.array(cells)*.5
+    size_ = _np.array(size,float)
-    end   = origin + size - size/_np.array(cells)*.5
+    start = origin         + size_/_np.array(cells,int)*.5
+    end   = origin + size_ - size_/_np.array(cells,int)*.5
 
     return _np.stack(_np.meshgrid(_np.linspace(start[0],end[0],cells[0]),
                                   _np.linspace(start[1],end[1],cells[1]),
@@ -160,24 +163,24 @@ def coordinates0_point(cells: Union[ _np.ndarray,Sequence[int]],
                      axis = -1)
 
 
-def displacement_fluct_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_fluct_point(size: _FloatSequence, F: _np.ndarray) -> _np.ndarray:
     """
     Cell center displacement field from fluctuation part of the deformation gradient field.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    F : numpy.ndarray
+    F : numpy.ndarray, shape (:,:,:,3,3)
         Deformation gradient field.
 
     Returns
     -------
-    u_p_fluct : numpy.ndarray
+    u_p_fluct : numpy.ndarray, shape (:,:,:,3)
         Fluctuating part of the cell center displacements.
 
     """
-    integrator = 0.5j*size/_np.pi
+    integrator = 0.5j*_np.array(size,float)/_np.pi
 
     k_s = _ks(size,F.shape[:3],False)
     k_s_squared = _np.einsum('...l,...l',k_s,k_s)
@@ -192,20 +195,20 @@ def displacement_fluct_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
     return _np.fft.irfftn(displacement,axes=(0,1,2),s=F.shape[:3])
 
 
-def displacement_avg_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_avg_point(size: _FloatSequence, F: _np.ndarray) -> _np.ndarray:
     """
     Cell center displacement field from average part of the deformation gradient field.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    F : numpy.ndarray
+    F : numpy.ndarray, shape (:,:,:,3,3)
         Deformation gradient field.
 
     Returns
     -------
-    u_p_avg : numpy.ndarray
+    u_p_avg : numpy.ndarray, shape (:,:,:,3)
         Average part of the cell center displacements.
 
     """
@@ -213,42 +216,42 @@ def displacement_avg_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
     return _np.einsum('ml,ijkl->ijkm',F_avg - _np.eye(3),coordinates0_point(F.shape[:3],size))
 
 
-def displacement_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_point(size: _FloatSequence, F: _np.ndarray) -> _np.ndarray:
     """
     Cell center displacement field from deformation gradient field.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    F : numpy.ndarray
+    F : numpy.ndarray, shape (:,:,:,3,3)
         Deformation gradient field.
 
     Returns
     -------
-    u_p : numpy.ndarray
+    u_p : numpy.ndarray, shape (:,:,:,3)
         Cell center displacements.
 
     """
     return displacement_avg_point(size,F) + displacement_fluct_point(size,F)
 
 
-def coordinates_point(size: _np.ndarray, F: _np.ndarray, origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
+def coordinates_point(size: _FloatSequence, F: _np.ndarray, origin: _FloatSequence = _np.zeros(3)) -> _np.ndarray:
     """
     Cell center positions.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    F : numpy.ndarray
+    F : numpy.ndarray, shape (:,:,:,3,3)
         Deformation gradient field.
-    origin : numpy.ndarray of shape (3), optional
+    origin : sequence of float, len(3), optional
         Physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
 
     Returns
     -------
-    x_p : numpy.ndarray
+    x_p : numpy.ndarray, shape (:,:,:,3)
         Cell center coordinates.
 
     """
@@ -256,14 +259,14 @@ def coordinates_point(size: _np.ndarray, F: _np.ndarray, origin: _np.ndarray = _
 
 
 def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
-                                       ordered: bool = True) -> Tuple[_np.ndarray,_np.ndarray,_np.ndarray]:
+                                       ordered: bool = True) -> _Tuple[_np.ndarray,_np.ndarray,_np.ndarray]:
     """
     Return grid 'DNA', i.e. cells, size, and origin from 1D array of point positions.
 
     Parameters
     ----------
-    coordinates0 : numpy.ndarray of shape (:,3)
+    coordinates0 : numpy.ndarray, shape (:,3)
-        Undeformed cell coordinates.
+        Undeformed cell center coordinates.
     ordered : bool, optional
         Expect coordinates0 data to be ordered (x fast, z slow).
         Defaults to True.
@@ -277,7 +280,7 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
     coords    = [_np.unique(coordinates0[:,i]) for i in range(3)]
     mincorner = _np.array(list(map(min,coords)))
     maxcorner = _np.array(list(map(max,coords)))
-    cells     = _np.array(list(map(len,coords)),'i')
+    cells     = _np.array(list(map(len,coords)),int)
     size      = cells/_np.maximum(cells-1,1) * (maxcorner-mincorner)
     delta     = size/cells
     origin    = mincorner - delta*.5
@@ -305,24 +308,24 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
     return (cells,size,origin)
 
 
-def coordinates0_node(cells: Union[_np.ndarray,Sequence[int]],
+def coordinates0_node(cells: _IntSequence,
-                      size: _np.ndarray,
+                      size: _FloatSequence,
-                      origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
+                      origin: _FloatSequence = _np.zeros(3)) -> _np.ndarray:
     """
     Nodal positions (undeformed).
 
     Parameters
     ----------
-    cells : numpy.ndarray of shape (3)
+    cells : sequence of int, len (3)
         Number of cells.
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    origin : numpy.ndarray of shape (3), optional
+    origin : sequence of float, len(3), optional
         Physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
 
     Returns
     -------
-    x_n_0 : numpy.ndarray
+    x_n_0 : numpy.ndarray, shape (:,:,:,3)
         Undeformed nodal coordinates.
 
     """
@@ -332,40 +335,40 @@ def coordinates0_node(cells: Union[_np.ndarray,Sequence[int]],
                      axis = -1)
 
 
-def displacement_fluct_node(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_fluct_node(size: _FloatSequence, F: _np.ndarray) -> _np.ndarray:
     """
     Nodal displacement field from fluctuation part of the deformation gradient field.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    F : numpy.ndarray
+    F : numpy.ndarray, shape (:,:,:,3,3)
         Deformation gradient field.
 
     Returns
     -------
-    u_n_fluct : numpy.ndarray
+    u_n_fluct : numpy.ndarray, shape (:,:,:,3)
         Fluctuating part of the nodal displacements.
 
     """
     return point_to_node(displacement_fluct_point(size,F))
 
 
-def displacement_avg_node(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_avg_node(size: _FloatSequence, F: _np.ndarray) -> _np.ndarray:
     """
     Nodal displacement field from average part of the deformation gradient field.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    F : numpy.ndarray
+    F : numpy.ndarray, shape (:,:,:,3,3)
         Deformation gradient field.
 
     Returns
     -------
-    u_n_avg : numpy.ndarray
+    u_n_avg : numpy.ndarray, shape (:,:,:,3)
         Average part of the nodal displacements.
 
     """
@@ -373,42 +376,42 @@ def displacement_avg_node(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
     return _np.einsum('ml,ijkl->ijkm',F_avg - _np.eye(3),coordinates0_node(F.shape[:3],size))
 
 
-def displacement_node(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_node(size: _FloatSequence, F: _np.ndarray) -> _np.ndarray:
     """
     Nodal displacement field from deformation gradient field.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    F : numpy.ndarray
+    F : numpy.ndarray, shape (:,:,:,3,3)
         Deformation gradient field.
 
     Returns
     -------
-    u_p : numpy.ndarray
+    u_p : numpy.ndarray, shape (:,:,:,3)
         Nodal displacements.
 
     """
     return displacement_avg_node(size,F) + displacement_fluct_node(size,F)
 
 
-def coordinates_node(size: _np.ndarray, F: _np.ndarray, origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
+def coordinates_node(size: _FloatSequence, F: _np.ndarray, origin: _FloatSequence = _np.zeros(3)) -> _np.ndarray:
     """
     Nodal positions.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the periodic field.
-    F : numpy.ndarray
+    F : numpy.ndarray, shape (:,:,:,3,3)
         Deformation gradient field.
-    origin : numpy.ndarray of shape (3), optional
+    origin : sequence of float, len(3), optional
         Physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
 
     Returns
     -------
-    x_n : numpy.ndarray
+    x_n : numpy.ndarray, shape (:,:,:,3)
         Nodal coordinates.
 
     """
@@ -416,13 +419,13 @@ def coordinates_node(size: _np.ndarray, F: _np.ndarray, origin: _np.ndarray = _n
 
 
 def cellsSizeOrigin_coordinates0_node(coordinates0: _np.ndarray,
-                                      ordered: bool = True) -> Tuple[_np.ndarray,_np.ndarray,_np.ndarray]:
+                                      ordered: bool = True) -> _Tuple[_np.ndarray,_np.ndarray,_np.ndarray]:
     """
     Return grid 'DNA', i.e. cells, size, and origin from 1D array of nodal positions.
 
     Parameters
     ----------
-    coordinates0 : numpy.ndarray of shape (:,3)
+    coordinates0 : numpy.ndarray, shape (:,3)
         Undeformed nodal coordinates.
     ordered : bool, optional
         Expect coordinates0 data to be ordered (x fast, z slow).
@@ -437,7 +440,7 @@ def cellsSizeOrigin_coordinates0_node(coordinates0: _np.ndarray,
     coords    = [_np.unique(coordinates0[:,i]) for i in range(3)]
     mincorner = _np.array(list(map(min,coords)))
     maxcorner = _np.array(list(map(max,coords)))
-    cells     = _np.array(list(map(len,coords)),'i') - 1
+    cells     = _np.array(list(map(len,coords)),int) - 1
     size      = maxcorner-mincorner
     origin    = mincorner
 
@@ -463,12 +466,12 @@ def point_to_node(cell_data: _np.ndarray) -> _np.ndarray:
 
     Parameters
     ----------
-    cell_data : numpy.ndarray of shape (:,:,:,...)
+    cell_data : numpy.ndarray, shape (:,:,:,...)
         Data defined on the cell centers of a periodic grid.
 
     Returns
     -------
-    node_data : numpy.ndarray of shape (:,:,:,...)
+    node_data : numpy.ndarray, shape (:,:,:,...)
         Data defined on the nodes of a periodic grid.
 
     """
@@ -485,12 +488,12 @@ def node_to_point(node_data: _np.ndarray) -> _np.ndarray:
 
     Parameters
     ----------
-    node_data : numpy.ndarray of shape (:,:,:,...)
+    node_data : numpy.ndarray, shape (:,:,:,...)
         Data defined on the nodes of a periodic grid.
 
     Returns
     -------
-    cell_data : numpy.ndarray of shape (:,:,:,...)
+    cell_data : numpy.ndarray, shape (:,:,:,...)
         Data defined on the cell centers of a periodic grid.
 
     """
@@ -507,7 +510,7 @@ def coordinates0_valid(coordinates0: _np.ndarray) -> bool:
 
     Parameters
     ----------
-    coordinates0 : numpy.ndarray
+    coordinates0 : numpy.ndarray, shape (:,3)
         Array of undeformed cell coordinates.
 
     Returns
@@ -523,17 +526,17 @@ def coordinates0_valid(coordinates0: _np.ndarray) -> bool:
         return False
 
 
-def regrid(size: _np.ndarray, F: _np.ndarray, cells: Union[_np.ndarray,Sequence[int]]) -> _np.ndarray:
+def regrid(size: _FloatSequence, F: _np.ndarray, cells: _IntSequence) -> _np.ndarray:
     """
     Return mapping from coordinates in deformed configuration to a regular grid.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size.
-    F : numpy.ndarray of shape (:,:,:,3,3)
+    F : numpy.ndarray, shape (:,:,:,3,3), shape (:,:,:,3,3)
         Deformation gradient field.
-    cells : numpy.ndarray of shape (3)
+    cells : sequence of int, len (3)
         Cell count along x,y,z of remapping grid.
 
     """

python/damask/mechanics.py

@@ -5,7 +5,7 @@ All routines operate on numpy.ndarrays of shape (...,3,3).
 
 """
 
-from typing import Sequence
+from typing import Sequence as _Sequence
 
 import numpy as _np
 
@@ -243,7 +243,7 @@ def stretch_right(T: _np.ndarray) -> _np.ndarray:
     return _polar_decomposition(T,'U')[0]
 
 
-def _polar_decomposition(T: _np.ndarray, requested: Sequence[str]) -> tuple:
+def _polar_decomposition(T: _np.ndarray, requested: _Sequence[str]) -> tuple:
     """
     Perform singular value decomposition.
 

python/damask/seeds.py

@@ -1,25 +1,27 @@
 """Functionality for generation of seed points for Voronoi or Laguerre tessellation."""
 
-from typing import Sequence,Tuple
+from typing import Tuple as _Tuple
 
 from scipy import spatial as _spatial
 import numpy as _np
 
+from ._typehints import FloatSequence as _FloatSequence, IntSequence as _IntSequence
 from . import util as _util
 from . import grid_filters as _grid_filters
 
 
-def from_random(size: _np.ndarray, N_seeds: int, cells: _np.ndarray = None, rng_seed=None) -> _np.ndarray:
+def from_random(size: _FloatSequence, N_seeds: int, cells: _IntSequence = None,
+                rng_seed=None) -> _np.ndarray:
     """
     Place seeds randomly in space.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the seeding domain.
     N_seeds : int
         Number of seeds.
-    cells : numpy.ndarray of shape (3), optional.
+    cells : sequence of int, len (3), optional.
         If given, ensures that each seed results in a grain when a standard Voronoi
         tessellation is performed using the given grid resolution (i.e. size/cells).
     rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
@@ -28,29 +30,30 @@ def from_random(size: _np.ndarray, N_seeds: int, cells: _np.ndarray = None, rng_
 
     Returns
     -------
-    coords : numpy.ndarray of shape (N_seeds,3)
+    coords : numpy.ndarray, shape (N_seeds,3)
         Seed coordinates in 3D space.
 
     """
+    size_ = _np.array(size,float)
     rng = _np.random.default_rng(rng_seed)
     if cells is None:
-        coords = rng.random((N_seeds,3)) * size
+        coords = rng.random((N_seeds,3)) * size_
     else:
         grid_coords = _grid_filters.coordinates0_point(cells,size).reshape(-1,3,order='F')
         coords = grid_coords[rng.choice(_np.prod(cells),N_seeds, replace=False)] \
-               + _np.broadcast_to(size/cells,(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25)          # wobble without leaving cells
+               + _np.broadcast_to(size_/_np.array(cells,int),(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25) # wobble w/o leaving grid
 
     return coords
 
 
-def from_Poisson_disc(size: _np.ndarray, N_seeds: int, N_candidates: int, distance: float,
+def from_Poisson_disc(size: _FloatSequence, N_seeds: int, N_candidates: int, distance: float,
                       periodic: bool = True, rng_seed=None) -> _np.ndarray:
     """
     Place seeds according to a Poisson disc distribution.
 
     Parameters
     ----------
-    size : numpy.ndarray of shape (3)
+    size : sequence of float, len (3)
         Physical size of the seeding domain.
     N_seeds : int
         Number of seeds.
@@ -58,7 +61,7 @@ def from_Poisson_disc(size: _np.ndarray, N_seeds: int, N_candidates: int, distan
         Number of candidates to consider for finding best candidate.
     distance : float
         Minimum acceptable distance to other seeds.
-    periodic : boolean, optional
+    periodic : bool, optional
         Calculate minimum distance for periodically repeated grid.
     rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
         A seed to initialize the BitGenerator. Defaults to None.
@@ -66,13 +69,13 @@ def from_Poisson_disc(size: _np.ndarray, N_seeds: int, N_candidates: int, distan
 
     Returns
     -------
-    coords : numpy.ndarray of shape (N_seeds,3)
+    coords : numpy.ndarray, shape (N_seeds,3)
         Seed coordinates in 3D space.
 
     """
     rng = _np.random.default_rng(rng_seed)
     coords = _np.empty((N_seeds,3))
-    coords[0] = rng.random(3) * size
+    coords[0] = rng.random(3) * _np.array(size,float)
 
     s = 1
     i = 0
@@ -96,8 +99,8 @@ def from_Poisson_disc(size: _np.ndarray, N_seeds: int, N_candidates: int, distan
     return coords
 
 
-def from_grid(grid, selection: Sequence[int] = None,
+def from_grid(grid, selection: _IntSequence = None, invert_selection: bool = False,
-              invert: bool = False, average: bool = False, periodic: bool = True) -> Tuple[_np.ndarray, _np.ndarray]:
+              average: bool = False, periodic: bool = True) -> _Tuple[_np.ndarray, _np.ndarray]:
     """
     Create seeds from grid description.
 
@@ -105,24 +108,24 @@ def from_grid(grid, selection: Sequence[int] = None,
     ----------
     grid : damask.Grid
         Grid from which the material IDs are used as seeds.
-    selection : iterable of integers, optional
+    selection : sequence of int, optional
         Material IDs to consider.
-    invert : boolean, false
+    invert_selection : bool, optional
         Consider all material IDs except those in selection. Defaults to False.
-    average : boolean, optional
+    average : bool, optional
         Seed corresponds to center of gravity of material ID cloud.
-    periodic : boolean, optional
+    periodic : bool, optional
         Center of gravity accounts for periodic boundaries.
 
     Returns
     -------
-    coords, materials : numpy.ndarray of shape (:,3), numpy.ndarray of shape (:)
+    coords, materials : numpy.ndarray, shape (:,3); numpy.ndarray, shape (:)
         Seed coordinates in 3D space, material IDs.
 
     """
     material = grid.material.reshape((-1,1),order='F')
     mask = _np.full(grid.cells.prod(),True,dtype=bool) if selection is None else \
-           _np.isin(material,selection,invert=invert).flatten()
+           _np.isin(material,selection,invert=invert_selection).flatten()
     coords = _grid_filters.coordinates0_point(grid.cells,grid.size).reshape(-1,3,order='F')
 
     if not average:

python/tests/test_Grid.py

@@ -237,12 +237,27 @@ class TestGrid:
                           modified)
 
 
-    def test_canvas(self,default):
+    def test_canvas_extend(self,default):
         cells = default.cells
-        grid_add = np.random.randint(0,30,(3))
+        cells_add = np.random.randint(0,30,(3))
-        modified = default.canvas(cells + grid_add)
+        modified = default.canvas(cells + cells_add)
         assert np.all(modified.material[:cells[0],:cells[1],:cells[2]] == default.material)
 
+    @pytest.mark.parametrize('sign',[+1,-1])
+    @pytest.mark.parametrize('extra_offset',[0,-1])
+    def test_canvas_move_out(self,sign,extra_offset):
+        g = Grid(np.zeros(np.random.randint(3,30,(3)),int),np.ones(3))
+        o = sign*np.ones(3)*g.cells.min() +extra_offset*sign
+        if extra_offset == 0:
+            assert np.all(g.canvas(offset=o).material == 1)
+        else:
+            assert np.all(np.unique(g.canvas(offset=o).material) == (0,1))
+
+    def test_canvas_cells(self,default):
+        g = Grid(np.zeros(np.random.randint(3,30,(3)),int),np.ones(3))
+        cells = np.random.randint(1,30,(3))
+        offset = np.random.randint(-30,30,(3))
+        assert np.all(g.canvas(cells,offset).cells == cells)
 
     @pytest.mark.parametrize('center1,center2',[(np.random.random(3)*.5,np.random.random()*8),
                                                 (np.random.randint(4,8,(3)),np.random.randint(9,12,(3)))])

python/tests/test_seeds.py

@@ -67,5 +67,5 @@ class TestSeeds:
         coords = seeds.from_random(size,N_seeds,cells)
         grid = Grid.from_Voronoi_tessellation(cells,size,coords)
         selection=np.random.randint(N_seeds)+1
-        coords,material = seeds.from_grid(grid,average=average,periodic=periodic,invert=invert,selection=[selection])
+        coords,material = seeds.from_grid(grid,average=average,periodic=periodic,invert_selection=invert,selection=[selection])
         assert selection not in material if invert else (selection==material).all()

src/CPFEM.f90

@@ -32,14 +32,14 @@ module CPFEM
   real(pReal), dimension (:,:,:,:), allocatable, private :: &
     CPFEM_dcsdE_knownGood                                                                           !< known good tangent
 
-  integer(pInt),                                 public :: &
+  integer,                                       public :: &
-    cycleCounter =  0_pInt                                                                          !< needs description
+    cycleCounter = 0                                                                                !< needs description
 
-  integer(pInt), parameter,                      public :: &
+  integer, parameter,                            public :: &
-    CPFEM_CALCRESULTS     = 2_pInt**0_pInt, &
+    CPFEM_CALCRESULTS     = 2**0, &
-    CPFEM_AGERESULTS      = 2_pInt**1_pInt, &
+    CPFEM_AGERESULTS      = 2**1, &
-    CPFEM_BACKUPJACOBIAN  = 2_pInt**2_pInt, &
+    CPFEM_BACKUPJACOBIAN  = 2**2, &
-    CPFEM_RESTOREJACOBIAN = 2_pInt**3_pInt
+    CPFEM_RESTOREJACOBIAN = 2**3
 
   type, private :: tNumerics
     integer :: &
@@ -134,12 +134,12 @@ end subroutine CPFEM_init
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyStress, jacobian)
 
-  integer(pInt), intent(in) ::                        elFE, &                                       !< FE element number
+  integer, intent(in) ::                              elFE, &                                       !< FE element number
                                                       ip                                            !< integration point number
   real(pReal), intent(in) ::                          dt                                            !< time increment
   real(pReal), dimension (3,3), intent(in) ::         ffn, &                                        !< deformation gradient for t=t0
                                                       ffn1                                          !< deformation gradient for t=t1
-  integer(pInt), intent(in) ::                        mode                                          !< computation mode  1: regular computation plus aging of results
+  integer, intent(in) ::                              mode                                          !< computation mode  1: regular computation plus aging of results
   real(pReal), intent(in) ::                          temperature_inp                               !< temperature
   real(pReal), dimension(6), intent(out) ::           cauchyStress                                  !< stress as 6 vector
   real(pReal), dimension(6,6), intent(out) ::         jacobian                                      !< jacobian as 66 tensor (Consistent tangent dcs/dE)
@@ -150,7 +150,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
   real(pReal), dimension (3,3,3,3) ::                 H_sym, &
                                                       H
 
-  integer(pInt)                                       elCP, &                                       ! crystal plasticity element number
+  integer                                             elCP, &                                       ! crystal plasticity element number
                                                       i, j, k, l, m, n, ph, homog, mySource,ce
 
   real(pReal), parameter ::                          ODD_STRESS    = 1e15_pReal, &                  !< return value for stress if terminallyIll
@@ -171,17 +171,17 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
     print'(a,/)', '#############################################'; flush (6)
   endif
 
-  if (iand(mode, CPFEM_BACKUPJACOBIAN) /= 0_pInt) &
+  if (iand(mode, CPFEM_BACKUPJACOBIAN) /= 0) &
     CPFEM_dcsde_knownGood = CPFEM_dcsde
-  if (iand(mode, CPFEM_RESTOREJACOBIAN) /= 0_pInt) &
+  if (iand(mode, CPFEM_RESTOREJACOBIAN) /= 0) &
     CPFEM_dcsde = CPFEM_dcsde_knownGood
 
-  if (iand(mode, CPFEM_AGERESULTS) /= 0_pInt) call CPFEM_forward
+  if (iand(mode, CPFEM_AGERESULTS) /= 0) call CPFEM_forward
 
     homogenization_F0(1:3,1:3,ce) = ffn
     homogenization_F(1:3,1:3,ce) = ffn1
 
-  if (iand(mode, CPFEM_CALCRESULTS) /= 0_pInt) then
+  if (iand(mode, CPFEM_CALCRESULTS) /= 0) then
 
     validCalculation: if (terminallyIll) then
       call random_number(rnd)
@@ -264,7 +264,7 @@ end subroutine CPFEM_forward
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_results(inc,time)
 
-  integer(pInt), intent(in) :: inc
+  integer,     intent(in) :: inc
   real(pReal), intent(in) :: time
 
   call results_openJobFile

src/DAMASK_Marc.f90

@@ -223,9 +223,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   integer :: computationMode, i, node, CPnodeID
   integer(pI32) :: defaultNumThreadsInt                                                             !< default value set by Marc
 
-  integer(pInt), save :: &
+  integer, save :: &
-    theInc       = -1_pInt, &                                                                       !< needs description
+    theInc       = -1, &                                                                            !< needs description
-    lastLovl     =  0_pInt                                                                          !< lovl in previous call to marc hypela2
+    lastLovl     =  0                                                                               !< lovl in previous call to marc hypela2
   real(pReal), save :: &
     theTime      = 0.0_pReal, &                                                                     !< needs description
     theDelta     = 0.0_pReal

src/HDF5_utilities.f90

@@ -1862,8 +1862,8 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
 
   integer, dimension(worldsize) :: &
     readSize                                                                                        !< contribution of all processes
-  integer :: ierr
   integer :: hdferr
+  integer(MPI_INTEGER_KIND) :: err_MPI
 
 !-------------------------------------------------------------------------------------------------
 ! creating a property list for transfer properties (is collective for MPI)
@@ -1877,8 +1877,8 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
   if (parallel) then
     call H5Pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
     if(hdferr < 0) error stop 'HDF5 error'
-    call MPI_allreduce(MPI_IN_PLACE,readSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)       ! get total output size over each process
+    call MPI_allreduce(MPI_IN_PLACE,readSize,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,err_MPI) ! get total output size over each process
-    if (ierr /= 0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   end if
 #endif
   myStart                   = int(0,HSIZE_T)
@@ -1956,7 +1956,8 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
 
   integer, dimension(worldsize) :: writeSize                                                        !< contribution of all processes
   integer(HID_T) ::  dcpl
-  integer :: ierr, hdferr
+  integer :: hdferr
+  integer(MPI_INTEGER_KIND) :: err_MPI
   integer(HSIZE_T), parameter :: chunkSize = 1024_HSIZE_T**2/8_HSIZE_T
 
 
@@ -1977,8 +1978,8 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
   writeSize(worldrank+1) = int(myShape(ubound(myShape,1)))
 #ifdef PETSC
   if (parallel) then
-    call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)      ! get total output size over each process
+    call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,err_MPI) ! get total output size over each process
-    if (ierr /= 0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   end if
 #endif
   myStart                   = int(0,HSIZE_T)

src/base64.f90

@@ -151,7 +151,7 @@ pure logical function validBase64(base64_str)
   l = len(base64_str,pI64)
   validBase64 = .true.
 
-  if(mod(l,4_pI64)/=0_pI64 .or. l < 4_pInt)                                  validBase64 = .false.
+  if(mod(l,4_pI64)/=0_pI64 .or. l < 4_pI64)                                  validBase64 = .false.
   if(verify(base64_str(:l-2_pI64),base64_encoding,     kind=pI64) /= 0_pI64) validBase64 = .false.
   if(verify(base64_str(l-1_pI64:),base64_encoding//'=',kind=pI64) /= 0_pI64) validBase64 = .false.
 

src/grid/DAMASK_grid.f90

@@ -75,7 +75,6 @@ program DAMASK_grid
   integer :: &
     i, j, m, field, &
     errorID = 0, &
-    ierr,&
     cutBackLevel = 0, &                                                                             !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
     stepFraction = 0, &                                                                             !< fraction of current time interval
     l = 0, &                                                                                        !< current load case
@@ -86,6 +85,7 @@ program DAMASK_grid
     nActiveFields = 0, &
     maxCutBack, &                                                                                   !< max number of cut backs
     stagItMax                                                                                       !< max number of field level staggered iterations
+  integer(MPI_INTEGER_KIND) :: err_MPI
   character(len=pStringLen) :: &
     incInfo
 
@@ -455,23 +455,23 @@ program DAMASK_grid
           print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
         endif; flush(IO_STDOUT)
 
-        call MPI_Allreduce(interface_SIGUSR1,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+        call MPI_Allreduce(interface_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
-        if (ierr /= 0) error stop 'MPI error'
+        if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
           print'(/,1x,a)', '... writing results to file ...............................................'
           flush(IO_STDOUT)
           call CPFEM_results(totalIncsCounter,t)
         endif
         if (signal) call interface_setSIGUSR1(.false.)
-        call MPI_Allreduce(interface_SIGUSR2,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+        call MPI_Allreduce(interface_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
-        if (ierr /= 0) error stop 'MPI error'
+        if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (mod(inc,loadCases(l)%f_restart) == 0 .or. signal) then
           call mechanical_restartWrite
           call CPFEM_restartWrite
         endif
         if (signal) call interface_setSIGUSR2(.false.)
-        call MPI_Allreduce(interface_SIGTERM,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+        call MPI_Allreduce(interface_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
-        if (ierr /= 0) error stop 'MPI error'
+        if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (signal) exit loadCaseLooping
       endif skipping
 

src/grid/discretization_grid.f90

@@ -62,8 +62,8 @@ subroutine discretization_grid_init(restart)
 
   integer :: &
     j, &
-    debug_element, debug_ip, &
+    debug_element, debug_ip
-    ierr
+  integer(MPI_INTEGER_KIND) :: err_MPI
   integer(C_INTPTR_T) :: &
     devNull, z, z_offset
   integer, dimension(worldsize) :: &
@@ -88,13 +88,13 @@ subroutine discretization_grid_init(restart)
   end if
 
 
-  call MPI_Bcast(grid,3,MPI_INTEGER,0,MPI_COMM_WORLD, ierr)
+  call MPI_Bcast(grid,3_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
-  if (ierr /= 0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   if (grid(1) < 2) call IO_error(844, ext_msg='cells(1) must be larger than 1')
-  call MPI_Bcast(geomSize,3,MPI_DOUBLE,0,MPI_COMM_WORLD, ierr)
+  call MPI_Bcast(geomSize,3_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
-  if (ierr /= 0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
-  call MPI_Bcast(origin,3,MPI_DOUBLE,0,MPI_COMM_WORLD, ierr)
+  call MPI_Bcast(origin,3_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
-  if (ierr /= 0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
   print'(/,1x,a,3(i12,1x))',    'cells  a b c: ', grid
   print  '(1x,a,3(es12.5,1x))', 'size   x y z: ', geomSize
@@ -118,14 +118,17 @@ subroutine discretization_grid_init(restart)
   myGrid = [grid(1:2),grid3]
   mySize = [geomSize(1:2),size3]
 
-  call MPI_Gather(product(grid(1:2))*grid3Offset,1,MPI_INTEGER,displs,    1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+  call MPI_Gather(product(grid(1:2))*grid3Offset, 1_MPI_INTEGER_KIND,MPI_INTEGER,displs,&
-  if (ierr /= 0) error stop 'MPI error'
+                  1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-  call MPI_Gather(product(myGrid),               1,MPI_INTEGER,sendcounts,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
-  if (ierr /= 0) error stop 'MPI error'
+  call MPI_Gather(product(myGrid),               1_MPI_INTEGER_KIND,MPI_INTEGER,sendcounts,&
+                  1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
   allocate(materialAt(product(myGrid)))
-  call MPI_Scatterv(materialAt_global,sendcounts,displs,MPI_INTEGER,materialAt,size(materialAt),MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+  call MPI_Scatterv(materialAt_global,sendcounts,displs,MPI_INTEGER,materialAt,size(materialAt),&
-  if (ierr /= 0) error stop 'MPI error'
+                    MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
   call discretization_init(materialAt, &
                            IPcoordinates0(myGrid,mySize,grid3Offset), &
@@ -307,7 +310,7 @@ subroutine readVTI(grid,geomSize,origin,material, &
       case('Float64')
         as_Int = int(prec_bytesToC_DOUBLE (asBytes(base64_str,headerType,compressed)))
       case default
-        call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType))
+        call IO_error(844,ext_msg='unknown data type: '//trim(dataType))
     end select
 
   end function as_Int
@@ -335,7 +338,7 @@ subroutine readVTI(grid,geomSize,origin,material, &
       case('Float64')
         as_pReal = real(prec_bytesToC_DOUBLE (asBytes(base64_str,headerType,compressed)),pReal)
       case default
-        call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType))
+        call IO_error(844,ext_msg='unknown data type: '//trim(dataType))
     end select
 
   end function as_pReal

src/grid/grid_damage_spectral.f90

@@ -69,7 +69,8 @@ subroutine grid_damage_spectral_init()
   PetscInt, dimension(0:worldsize-1) :: localK
   DM :: damage_grid
   Vec :: uBound, lBound
-  PetscErrorCode :: ierr
+  integer(MPI_INTEGER_KIND) :: err_MPI
+  PetscErrorCode :: err_PETSc
   class(tNode), pointer :: &
     num_grid, &
     num_generic
@@ -99,50 +100,51 @@ subroutine grid_damage_spectral_init()
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf &
-                               &-damage_snes_ksp_ew -damage_ksp_type fgmres',ierr)
+                               &-damage_snes_ksp_ew -damage_ksp_type fgmres',err_PETSc)
- CHKERRQ(ierr)
+ CHKERRQ(err_PETSc)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
- CHKERRQ(ierr)
+ CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
-  call SNESCreate(PETSC_COMM_WORLD,damage_snes,ierr); CHKERRQ(ierr)
+  call SNESCreate(PETSC_COMM_WORLD,damage_snes,err_PETSc); CHKERRQ(err_PETSc)
-  call SNESSetOptionsPrefix(damage_snes,'damage_',ierr);CHKERRQ(ierr)
+  call SNESSetOptionsPrefix(damage_snes,'damage_',err_PETSc);CHKERRQ(err_PETSc)
-  localK            = 0
+  localK            = 0_pPetscInt
-  localK(worldrank) = grid3
+  localK(worldrank) = int(grid3,pPetscInt)
-  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   call DMDACreate3D(PETSC_COMM_WORLD, &
          DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, &                                    ! cut off stencil at boundary
          DMDA_STENCIL_BOX, &                                                                        ! Moore (26) neighborhood around central point
-         grid(1),grid(2),grid(3), &                                                                 ! global grid
+         int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), &                    ! global grid
-         1, 1, worldsize, &
+         1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
-         1, 0, &                                                                                    ! #dof (damage phase field), ghost boundary width (domain overlap)
+         1_pPetscInt, 0_pPetscInt, &                                                                ! #dof (phi, scalar), ghost boundary width (domain overlap)
-         [grid(1)],[grid(2)],localK, &                                                              ! local grid
+         [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, &                                ! local grid
-         damage_grid,ierr)                                                                          ! handle, error
+         damage_grid,err_PETSc)                                                                     ! handle, error
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetDM(damage_snes,damage_grid,ierr); CHKERRQ(ierr)                                       ! connect snes to da
+  call SNESSetDM(damage_snes,damage_grid,err_PETSc); CHKERRQ(err_PETSc)                             ! connect snes to da
-  call DMsetFromOptions(damage_grid,ierr); CHKERRQ(ierr)
+  call DMsetFromOptions(damage_grid,err_PETSc); CHKERRQ(err_PETSc)
-  call DMsetUp(damage_grid,ierr); CHKERRQ(ierr)
+  call DMsetUp(damage_grid,err_PETSc); CHKERRQ(err_PETSc)
-  call DMCreateGlobalVector(damage_grid,solution_vec,ierr); CHKERRQ(ierr)                           ! global solution vector (grid x 1, i.e. every def grad tensor)
+  call DMCreateGlobalVector(damage_grid,solution_vec,err_PETSc); CHKERRQ(err_PETSc)                 ! global solution vector (grid x 1, i.e. every def grad tensor)
-  call DMDASNESSetFunctionLocal(damage_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr)        ! residual vector of same shape as solution vector
+  call DMDASNESSetFunctionLocal(damage_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc)   ! residual vector of same shape as solution vector
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetFromOptions(damage_snes,ierr); CHKERRQ(ierr)                                          ! pull it all together with additional CLI arguments
+  call SNESSetFromOptions(damage_snes,err_PETSc); CHKERRQ(err_PETSc)                                ! pull it all together with additional CLI arguments
-  call SNESGetType(damage_snes,snes_type,ierr); CHKERRQ(ierr)
+  call SNESGetType(damage_snes,snes_type,err_PETSc); CHKERRQ(err_PETSc)
   if (trim(snes_type) == 'vinewtonrsls' .or. &
       trim(snes_type) == 'vinewtonssls') then
-    call DMGetGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
+    call DMGetGlobalVector(damage_grid,lBound,err_PETSc); CHKERRQ(err_PETSc)
-    call DMGetGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
+    call DMGetGlobalVector(damage_grid,uBound,err_PETSc); CHKERRQ(err_PETSc)
-    call VecSet(lBound,0.0_pReal,ierr); CHKERRQ(ierr)
+    call VecSet(lBound,0.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
-    call VecSet(uBound,1.0_pReal,ierr); CHKERRQ(ierr)
+    call VecSet(uBound,1.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
-    call SNESVISetVariableBounds(damage_snes,lBound,uBound,ierr)                                    ! variable bounds for variational inequalities like contact mechanics, damage etc.
+    call SNESVISetVariableBounds(damage_snes,lBound,uBound,err_PETSc)                                ! variable bounds for variational inequalities like contact mechanics, damage etc.
-    call DMRestoreGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
+    call DMRestoreGlobalVector(damage_grid,lBound,err_PETSc); CHKERRQ(err_PETSc)
-    call DMRestoreGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
+    call DMRestoreGlobalVector(damage_grid,uBound,err_PETSc); CHKERRQ(err_PETSc)
   end if
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
-  call DMDAGetCorners(damage_grid,xstart,ystart,zstart,xend,yend,zend,ierr)
+  call DMDAGetCorners(damage_grid,xstart,ystart,zstart,xend,yend,zend,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   xend = xstart + xend - 1
   yend = ystart + yend - 1
   zend = zstart + zend - 1
@@ -150,7 +152,7 @@ subroutine grid_damage_spectral_init()
   allocate(phi_lastInc(grid(1),grid(2),grid3), source=1.0_pReal)
   allocate(phi_stagInc(grid(1),grid(2),grid3), source=1.0_pReal)
 
-  call VecSet(solution_vec,1.0_pReal,ierr); CHKERRQ(ierr)
+  call VecSet(solution_vec,1.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
 
   call updateReference
 
@@ -169,7 +171,8 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
   PetscInt  :: devNull
   PetscReal :: phi_min, phi_max, stagNorm
 
-  PetscErrorCode :: ierr
+  integer(MPI_INTEGER_KIND) :: err_MPI
+  PetscErrorCode :: err_PETSc
   SNESConvergedReason :: reason
 
   solution%converged =.false.
@@ -178,8 +181,10 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
 ! set module wide availabe data
   params%Delta_t = Delta_t
 
-  call SNESSolve(damage_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
+  call SNESSolve(damage_snes,PETSC_NULL_VEC,solution_vec,err_PETSc)
-  call SNESGetConvergedReason(damage_snes,reason,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
+  call SNESGetConvergedReason(damage_snes,reason,err_PETSc)
+  CHKERRQ(err_PETSc)
 
   if (reason < 1) then
     solution%converged = .false.
@@ -189,9 +194,11 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
     solution%iterationsNeeded = totalIter
   end if
   stagNorm = maxval(abs(phi_current - phi_stagInc))
-  call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   solution%stagConverged = stagNorm < max(num%eps_damage_atol, num%eps_damage_rtol*maxval(phi_current))
-  call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   phi_stagInc = phi_current
 
 !--------------------------------------------------------------------------------------------------
@@ -202,8 +209,8 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
     call homogenization_set_phi(phi_current(i,j,k),ce)
   end do; end do; end do
 
-  call VecMin(solution_vec,devNull,phi_min,ierr); CHKERRQ(ierr)
+  call VecMin(solution_vec,devNull,phi_min,err_PETSc); CHKERRQ(err_PETSc)
-  call VecMax(solution_vec,devNull,phi_max,ierr); CHKERRQ(ierr)
+  call VecMax(solution_vec,devNull,phi_max,err_PETSc); CHKERRQ(err_PETSc)
   if (solution%converged) &
     print'(/,1x,a)', '... nonlocal damage converged .....................................'
   print'(/,1x,a,f8.6,2x,f8.6,2x,e11.4)', 'Minimum|Maximum|Delta Damage      = ', phi_min, phi_max, stagNorm
@@ -222,17 +229,19 @@ subroutine grid_damage_spectral_forward(cutBack)
   integer :: i, j, k, ce
   DM :: dm_local
   PetscScalar,  dimension(:,:,:), pointer :: x_scal
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
 
   if (cutBack) then
     phi_current = phi_lastInc
     phi_stagInc = phi_lastInc
 !--------------------------------------------------------------------------------------------------
 ! reverting damage field state
-    call SNESGetDM(damage_snes,dm_local,ierr); CHKERRQ(ierr)
+    call SNESGetDM(damage_snes,dm_local,err_PETSc); CHKERRQ(err_PETSc)
-    call DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)                       !< get the data out of PETSc to work with
+    call DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,err_PETSc)                                 !< get the data out of PETSc to work with
+    CHKERRQ(err_PETSc)
     x_scal(xstart:xend,ystart:yend,zstart:zend) = phi_current
-    call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)
+    call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,err_PETSc)
+    CHKERRQ(err_PETSc)
     ce = 0
     do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
       ce = ce + 1
@@ -249,7 +258,7 @@ end subroutine grid_damage_spectral_forward
 !--------------------------------------------------------------------------------------------------
 !> @brief forms the spectral damage residual vector
 !--------------------------------------------------------------------------------------------------
-subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
+subroutine formResidual(in,x_scal,f_scal,dummy,dummy_err)
 
   DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
     in
@@ -260,7 +269,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
     X_RANGE,Y_RANGE,Z_RANGE), intent(out) :: &
     f_scal
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: dummy_err
   integer :: i, j, k, ce
 
 
@@ -311,7 +320,8 @@ end subroutine formResidual
 !--------------------------------------------------------------------------------------------------
 subroutine updateReference()
 
-  integer :: ce,ierr
+  integer :: ce
+  integer(MPI_INTEGER_KIND) :: err_MPI
 
 
   K_ref = 0.0_pReal
@@ -322,9 +332,11 @@ subroutine updateReference()
   end do
 
   K_ref = K_ref*wgt
-  call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,K_ref,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   mu_ref = mu_ref*wgt
-  call MPI_Allreduce(MPI_IN_PLACE,mu_ref,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,mu_ref,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
 end subroutine updateReference
 

src/grid/grid_mech_FEM.f90

@@ -107,7 +107,8 @@ subroutine grid_mechanical_FEM_init
                        1.0_pReal,-1.0_pReal,-1.0_pReal,-1.0_pReal, &
                        1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal], [4,8])
   real(pReal), dimension(3,3,3,3) :: devNull
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
+  integer(MPI_INTEGER_KIND) :: err_MPI
   PetscScalar, pointer, dimension(:,:,:,:) :: &
     u_current,u_lastInc
   PetscInt, dimension(0:worldsize-1) :: localK
@@ -145,12 +146,11 @@ subroutine grid_mechanical_FEM_init
 ! set default and user defined options for PETSc
   call PetscOptionsInsertString(PETSC_NULL_OPTIONS, &
                                 '-mechanical_snes_type newtonls -mechanical_ksp_type fgmres &
-                                &-mechanical_ksp_max_it 25 -mechanical_pc_type ml &
+                                &-mechanical_ksp_max_it 25 -mechanical_mg_levels_ksp_type chebyshev', &
-                                &-mechanical_mg_levels_ksp_type chebyshev', &
+                                err_PETSc)
-                                ierr)
+  CHKERRQ(err_PETSc)
-  CHKERRQ(ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+  CHKERRQ(err_PETSc)
-  CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate global fields
@@ -160,59 +160,60 @@ subroutine grid_mechanical_FEM_init
 
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
-  call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,ierr)
+  call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',ierr)
+  call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  localK            = 0
+  localK            = 0_pPetscInt
-  localK(worldrank) = grid3
+  localK(worldrank) = int(grid3,pPetscInt)
-  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   call DMDACreate3d(PETSC_COMM_WORLD, &
          DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, &
          DMDA_STENCIL_BOX, &
-         grid(1),grid(2),grid(3), &
+         int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), &                    ! global grid
-         1, 1, worldsize, &
+         1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
-         3, 1, &
+         3_pPetscInt, 1_pPetscInt, &                                                                ! #dof (u, vector), ghost boundary width (domain overlap)
-         [grid(1)],[grid(2)],localK, &
+         [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, &                                ! local grid
-         mechanical_grid,ierr)
+         mechanical_grid,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetDM(mechanical_snes,mechanical_grid,ierr)
+  call SNESSetDM(mechanical_snes,mechanical_grid,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMsetFromOptions(mechanical_grid,ierr)
+  call DMsetFromOptions(mechanical_grid,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMsetUp(mechanical_grid,ierr)
+  call DMsetUp(mechanical_grid,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMDASetUniformCoordinates(mechanical_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
+  call DMDASetUniformCoordinates(mechanical_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMCreateGlobalVector(mechanical_grid,solution_current,ierr)
+  call DMCreateGlobalVector(mechanical_grid,solution_current,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMCreateGlobalVector(mechanical_grid,solution_lastInc,ierr)
+  call DMCreateGlobalVector(mechanical_grid,solution_lastInc,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMCreateGlobalVector(mechanical_grid,solution_rate   ,ierr)
+  call DMCreateGlobalVector(mechanical_grid,solution_rate   ,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMSNESSetFunctionLocal(mechanical_grid,formResidual,PETSC_NULL_SNES,ierr)
+  call DMSNESSetFunctionLocal(mechanical_grid,formResidual,PETSC_NULL_SNES,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMSNESSetJacobianLocal(mechanical_grid,formJacobian,PETSC_NULL_SNES,ierr)
+  call DMSNESSetJacobianLocal(mechanical_grid,formJacobian,PETSC_NULL_SNES,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetConvergenceTest(mechanical_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)   ! specify custom convergence check function "_converged"
+  call SNESSetConvergenceTest(mechanical_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "_converged"
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1), ierr)                                ! ignore linear solve failures
+  call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1_pPetscInt), err_PETSc)                 ! ignore linear solve failures
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetFromOptions(mechanical_snes,ierr)                                                     ! pull it all together with additional cli arguments
+  call SNESSetFromOptions(mechanical_snes,err_PETSc)                                                ! pull it all together with additional cli arguments
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
-  call VecSet(solution_current,0.0_pReal,ierr);CHKERRQ(ierr)
+  call VecSet(solution_current,0.0_pReal,err_PETSc);CHKERRQ(err_PETSc)
-  call VecSet(solution_lastInc,0.0_pReal,ierr);CHKERRQ(ierr)
+  call VecSet(solution_lastInc,0.0_pReal,err_PETSc);CHKERRQ(err_PETSc)
-  call VecSet(solution_rate   ,0.0_pReal,ierr);CHKERRQ(ierr)
+  call VecSet(solution_rate   ,0.0_pReal,err_PETSc);CHKERRQ(err_PETSc)
-  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
-  call DMDAGetCorners(mechanical_grid,xstart,ystart,zstart,xend,yend,zend,ierr)                           ! local grid extent
+  call DMDAGetCorners(mechanical_grid,xstart,ystart,zstart,xend,yend,zend,err_PETSc)                ! local grid extent
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   xend = xstart+xend-1
   yend = ystart+yend-1
   zend = zstart+zend-1
@@ -240,17 +241,17 @@ subroutine grid_mechanical_FEM_init
     groupHandle = HDF5_openGroup(fileHandle,'solver')
 
     call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
-    call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if(ierr /=0) error stop 'MPI error'
+    if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
-    call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if(ierr /=0) error stop 'MPI error'
+    if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
-    call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if(ierr /=0) error stop 'MPI error'
+    if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
-    call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if(ierr /=0) error stop 'MPI error'
+    if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F,groupHandle,'F')
     call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
     call HDF5_read(u_current,groupHandle,'u')
@@ -266,19 +267,19 @@ subroutine grid_mechanical_FEM_init
   call utilities_constitutiveResponse(P_current,P_av,C_volAvg,devNull, &                            ! stress field, stress avg, global average of stiffness and (min+max)/2
                                       F, &                                                          ! target F
                                       0.0_pReal)                                                    ! time increment
-  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   restartRead2: if (interface_restartInc > 0) then
     print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
-    call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if(ierr /=0) error stop 'MPI error'
+    if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
-    call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if(ierr /=0) error stop 'MPI error'
+    if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
     call HDF5_closeGroup(groupHandle)
     call HDF5_closeFile(fileHandle)
@@ -301,7 +302,7 @@ function grid_mechanical_FEM_solution(incInfoIn) result(solution)
     solution
 !--------------------------------------------------------------------------------------------------
 ! PETSc Data
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   SNESConvergedReason :: reason
 
   incInfo = incInfoIn
@@ -312,13 +313,13 @@ function grid_mechanical_FEM_solution(incInfoIn) result(solution)
 
 !--------------------------------------------------------------------------------------------------
 ! solve BVP
-  call SNESsolve(mechanical_snes,PETSC_NULL_VEC,solution_current,ierr)
+  call SNESsolve(mechanical_snes,PETSC_NULL_VEC,solution_current,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
-  call SNESGetConvergedReason(mechanical_snes,reason,ierr)
+  call SNESGetConvergedReason(mechanical_snes,reason,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   solution%converged = reason > 0
   solution%iterationsNeeded = totalIter
@@ -348,15 +349,15 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
     deformation_BC
   type(rotation),           intent(in) :: &
     rotation_BC
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   PetscScalar, pointer, dimension(:,:,:,:) :: &
     u_current,u_lastInc
 
 
-  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   if (cutBack) then
     C_volAvg = C_volAvgLastInc
@@ -380,13 +381,14 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
     endif
 
     if (guess) then
-      call VecWAXPY(solution_rate,-1.0_pReal,solution_lastInc,solution_current,ierr)
+      call VecWAXPY(solution_rate,-1.0_pReal,solution_lastInc,solution_current,err_PETSc)
-      CHKERRQ(ierr)
+      CHKERRQ(err_PETSc)
-      call VecScale(solution_rate,1.0_pReal/Delta_t_old,ierr); CHKERRQ(ierr)
+      call VecScale(solution_rate,1.0_pReal/Delta_t_old,err_PETSc)
+      CHKERRQ(err_PETSc)
     else
-      call VecSet(solution_rate,0.0_pReal,ierr); CHKERRQ(ierr)
+      call VecSet(solution_rate,0.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
     endif
-    call VecCopy(solution_current,solution_lastInc,ierr); CHKERRQ(ierr)
+    call VecCopy(solution_current,solution_lastInc,err_PETSc); CHKERRQ(err_PETSc)
 
     F_lastInc = F
 
@@ -401,12 +403,12 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
   if (stress_BC%myType=='dot_P') P_aim = P_aim &
                                        + merge(.0_pReal,stress_BC%values,stress_BC%mask)*Delta_t
 
-  call VecAXPY(solution_current,Delta_t,solution_rate,ierr); CHKERRQ(ierr)
+  call VecAXPY(solution_current,Delta_t,solution_rate,err_PETSc)
-
+  CHKERRQ(err_PETSc)
-  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! set module wide available data
@@ -432,15 +434,15 @@ end subroutine grid_mechanical_FEM_updateCoords
 !--------------------------------------------------------------------------------------------------
 subroutine grid_mechanical_FEM_restartWrite
 
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   integer(HID_T) :: fileHandle, groupHandle
   PetscScalar, dimension(:,:,:,:), pointer :: u_current,u_lastInc
 
 
-  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
 
@@ -466,10 +468,10 @@ subroutine grid_mechanical_FEM_restartWrite
     call HDF5_closeFile(fileHandle)
   endif
 
-  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
 end subroutine grid_mechanical_FEM_restartWrite
 
@@ -477,7 +479,7 @@ end subroutine grid_mechanical_FEM_restartWrite
 !--------------------------------------------------------------------------------------------------
 !> @brief convergence check
 !--------------------------------------------------------------------------------------------------
-subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,ierr)
+subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,err_PETSc)
 
   SNES :: snes_local
   PetscInt,  intent(in) :: PETScIter
@@ -487,7 +489,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
     fnorm
   SNESConvergedReason :: reason
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   real(pReal) :: &
     err_div, &
     divTol, &
@@ -521,7 +523,7 @@ end subroutine converged
 !> @brief forms the residual vector
 !--------------------------------------------------------------------------------------------------
 subroutine formResidual(da_local,x_local, &
-                        f_local,dummy,ierr)
+                        f_local,dummy,err_PETSc)
 
   DM                   :: da_local
   Vec                  :: x_local, f_local
@@ -532,13 +534,14 @@ subroutine formResidual(da_local,x_local, &
     PETScIter, &
     nfuncs
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
+  integer(MPI_INTEGER_KIND) :: err_MPI
   real(pReal), dimension(3,3,3,3) :: devNull
 
-  call SNESGetNumberFunctionEvals(mechanical_snes,nfuncs,ierr)
+  call SNESGetNumberFunctionEvals(mechanical_snes,nfuncs,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESGetIterationNumber(mechanical_snes,PETScIter,ierr)
+  call SNESGetIterationNumber(mechanical_snes,PETScIter,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1                                              ! new increment
 
@@ -556,7 +559,7 @@ subroutine formResidual(da_local,x_local, &
 
 !--------------------------------------------------------------------------------------------------
 ! get deformation gradient
-  call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da_local,x_local,x_scal,err_PETSc);CHKERRQ(err_PETSc)
   do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
     ctr = 0
     do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
@@ -566,14 +569,15 @@ subroutine formResidual(da_local,x_local, &
     ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
     F(1:3,1:3,ii,jj,kk) = params%rotation_BC%rotate(F_aim,active=.true.) + transpose(matmul(BMat,x_elem))
   enddo; enddo; enddo
-  call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,err_PETSc);CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! evaluate constitutive response
   call utilities_constitutiveResponse(P_current,&
                                       P_av,C_volAvg,devNull, &
                                       F,params%Delta_t,params%rotation_BC)
-  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+  if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
 !--------------------------------------------------------------------------------------------------
 ! stress BC handling
@@ -582,9 +586,9 @@ subroutine formResidual(da_local,x_local, &
 
 !--------------------------------------------------------------------------------------------------
 ! constructing residual
-  call VecSet(f_local,0.0_pReal,ierr);CHKERRQ(ierr)
+  call VecSet(f_local,0.0_pReal,err_PETSc);CHKERRQ(err_PETSc)
-  call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da_local,f_local,f_scal,err_PETSc);CHKERRQ(err_PETSc)
-  call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da_local,x_local,x_scal,err_PETSc);CHKERRQ(err_PETSc)
   ele = 0
   do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
     ctr = 0
@@ -604,12 +608,12 @@ subroutine formResidual(da_local,x_local, &
       f_scal(0:2,i+ii,j+jj,k+kk) = f_scal(0:2,i+ii,j+jj,k+kk) + f_elem(ctr,1:3)
     enddo; enddo; enddo
   enddo; enddo; enddo
-  call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,err_PETSc);CHKERRQ(err_PETSc)
-  call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,err_PETSc);CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! applying boundary conditions
-  call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da_local,f_local,f_scal,err_PETSc);CHKERRQ(err_PETSc)
   if (zstart == 0) then
     f_scal(0:2,xstart,ystart,zstart) = 0.0
     f_scal(0:2,xend+1,ystart,zstart) = 0.0
@@ -622,7 +626,7 @@ subroutine formResidual(da_local,x_local, &
     f_scal(0:2,xstart,yend+1,zend+1) = 0.0
     f_scal(0:2,xend+1,yend+1,zend+1) = 0.0
   endif
-  call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,err_PETSc);CHKERRQ(err_PETSc)
 
 end subroutine formResidual
 
@@ -630,7 +634,7 @@ end subroutine formResidual
 !--------------------------------------------------------------------------------------------------
 !> @brief forms the FEM stiffness matrix
 !--------------------------------------------------------------------------------------------------
-subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
+subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,err_PETSc)
 
   DM                                   :: da_local
   Vec                                  :: x_local, coordinates
@@ -644,15 +648,17 @@ subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
   PetscScalar                          :: diag
   PetscObject                          :: dummy
   MatNullSpace                         :: matnull
-  PetscErrorCode                       :: ierr
+  PetscErrorCode                       :: err_PETSc
 
   BMatFull = 0.0
   BMatFull(1:3,1 :8 ) = BMat
   BMatFull(4:6,9 :16) = BMat
   BMatFull(7:9,17:24) = BMat
-  call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,ierr); CHKERRQ(ierr)
+  call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,err_PETSc)
-  call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
+  call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,err_PETSc)
+  CHKERRQ(err_PETSc)
+  call MatZeroEntries(Jac,err_PETSc); CHKERRQ(err_PETSc)
   ele = 0
   do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
     ctr = 0
@@ -687,34 +693,42 @@ subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
             matmul(transpose(BMatFull), &
                    matmul(reshape(reshape(homogenization_dPdF(1:3,1:3,1:3,1:3,ele), &
                                           shape=[3,3,3,3], order=[2,1,4,3]),shape=[9,9]),BMatFull))*detJ
-    call MatSetValuesStencil(Jac,24,row,24,col,K_ele,ADD_VALUES,ierr)
+    call MatSetValuesStencil(Jac,24_pPETScInt,row,24_pPetscInt,col,K_ele,ADD_VALUES,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
   enddo; enddo; enddo
-  call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+  call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
-  call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+  call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
-  call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+  call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
-  call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+  call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! applying boundary conditions
   diag = (C_volAvg(1,1,1,1)/delta(1)**2 + &
           C_volAvg(2,2,2,2)/delta(2)**2 + &
           C_volAvg(3,3,3,3)/delta(3)**2)*detJ
-  call MatZeroRowsColumns(Jac,size(rows),rows,diag,PETSC_NULL_VEC,PETSC_NULL_VEC,ierr)
+  call MatZeroRowsColumns(Jac,size(rows,kind=pPetscInt),rows,diag,PETSC_NULL_VEC,PETSC_NULL_VEC,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMGetGlobalVector(da_local,coordinates,ierr); CHKERRQ(ierr)
+  call DMGetGlobalVector(da_local,coordinates,err_PETSc)
-  call DMDAVecGetArrayF90(da_local,coordinates,x_scal,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
+  call DMDAVecGetArrayF90(da_local,coordinates,x_scal,err_PETSc)
+  CHKERRQ(err_PETSc)
   ele = 0
   do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
     ele = ele + 1
     x_scal(0:2,i,j,k) = discretization_IPcoords(1:3,ele)
   enddo; enddo; enddo
-  call DMDAVecRestoreArrayF90(da_local,coordinates,x_scal,ierr); CHKERRQ(ierr)                      ! initialize to undeformed coordinates (ToDo: use ip coordinates)
+  call DMDAVecRestoreArrayF90(da_local,coordinates,x_scal,err_PETSc)
-  call MatNullSpaceCreateRigidBody(coordinates,matnull,ierr); CHKERRQ(ierr)                         ! get rigid body deformation modes
+  CHKERRQ(err_PETSc)                                                                          ! initialize to undeformed coordinates (ToDo: use ip coordinates)
-  call DMRestoreGlobalVector(da_local,coordinates,ierr); CHKERRQ(ierr)
+  call MatNullSpaceCreateRigidBody(coordinates,matnull,err_PETSc)
-  call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)                                                                          ! get rigid body deformation modes
-  call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
+  call DMRestoreGlobalVector(da_local,coordinates,err_PETSc)
-  call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
+  call MatSetNullSpace(Jac,matnull,err_PETSc)
+  CHKERRQ(err_PETSc)
+  call MatSetNearNullSpace(Jac,matnull,err_PETSc)
+  CHKERRQ(err_PETSc)
+  call MatNullSpaceDestroy(matnull,err_PETSc)
+  CHKERRQ(err_PETSc)
 
 end subroutine formJacobian
 

src/grid/grid_mech_spectral_basic.f90

@@ -97,7 +97,8 @@ contains
 subroutine grid_mechanical_spectral_basic_init
 
   real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
+  integer(MPI_INTEGER_KIND) :: err_MPI
   PetscScalar, pointer, dimension(:,:,:,:) :: &
     F                                                                                               ! pointer to solution data
   PetscInt, dimension(0:worldsize-1) :: localK
@@ -145,10 +146,10 @@ subroutine grid_mechanical_spectral_basic_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate global fields
@@ -157,33 +158,34 @@ subroutine grid_mechanical_spectral_basic_init
 
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
-  call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
+  call SNESCreate(PETSC_COMM_WORLD,snes,err_PETSc); CHKERRQ(err_PETSc)
-  call SNESSetOptionsPrefix(snes,'mechanical_',ierr);CHKERRQ(ierr)
+  call SNESSetOptionsPrefix(snes,'mechanical_',err_PETSc);CHKERRQ(err_PETSc)
-  localK            = 0
+  localK            = 0_pPetscInt
-  localK(worldrank) = grid3
+  localK(worldrank) = int(grid3,pPetscInt)
-  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   call DMDACreate3d(PETSC_COMM_WORLD, &
          DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, &                                    ! cut off stencil at boundary
          DMDA_STENCIL_BOX, &                                                                        ! Moore (26) neighborhood around central point
-         grid(1),grid(2),grid(3), &                                                                 ! global grid
+         int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), &                    ! global grid
-         1 , 1, worldsize, &
+         1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
-         9, 0, &                                                                                    ! #dof (F tensor), ghost boundary width (domain overlap)
+         9_pPetscInt, 0_pPetscInt, &                                                                ! #dof (F, tensor), ghost boundary width (domain overlap)
-         [grid(1)],[grid(2)],localK, &                                                              ! local grid
+         [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, &                                ! local grid
-         da,ierr)                                                                                   ! handle, error
+         da,err_PETSc)                                                                              ! handle, error
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetDM(snes,da,ierr); CHKERRQ(ierr)                                                       ! connect snes to da
+  call SNESSetDM(snes,da,err_PETSc); CHKERRQ(err_PETSc)                                             ! connect snes to da
-  call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
+  call DMsetFromOptions(da,err_PETSc); CHKERRQ(err_PETSc)
-  call DMsetUp(da,ierr); CHKERRQ(ierr)
+  call DMsetUp(da,err_PETSc); CHKERRQ(err_PETSc)
-  call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)                                    ! global solution vector (grid x 9, i.e. every def grad tensor)
+  call DMcreateGlobalVector(da,solution_vec,err_PETSc); CHKERRQ(err_PETSc)                          ! global solution vector (grid x 9, i.e. every def grad tensor)
-  call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr)                 ! residual vector of same shape as solution vector
+  call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc)            ! residual vector of same shape as solution vector
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)              ! specify custom convergence check function "converged"
+  call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc)         ! specify custom convergence check function "converged"
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr)                                                 ! pull it all together with additional CLI arguments
+  call SNESsetFromOptions(snes,err_PETSc); CHKERRQ(err_PETSc)                                       ! pull it all together with additional CLI arguments
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
-  call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)                                   ! places pointer on PETSc data
+  call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc); CHKERRQ(err_PETSc)                          ! places pointer on PETSc data
 
   restartRead: if (interface_restartInc > 0) then
     print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
@@ -192,17 +194,17 @@ subroutine grid_mechanical_spectral_basic_init
     groupHandle = HDF5_openGroup(fileHandle,'solver')
 
     call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
-    call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
-    call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
-    call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
-    call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F,groupHandle,'F')
     call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
 
@@ -216,24 +218,27 @@ subroutine grid_mechanical_spectral_basic_init
   call utilities_constitutiveResponse(P,P_av,C_volAvg,C_minMaxAvg, &                                ! stress field, stress avg, global average of stiffness and (min+max)/2
                                       reshape(F,shape(F_lastInc)), &                                ! target F
                                       0.0_pReal)                                                    ! time increment
-  call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)                                ! deassociate pointer
+  call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc); CHKERRQ(err_PETSc)                      ! deassociate pointer
 
   restartRead2: if (interface_restartInc > 0) then
     print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
-    call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
-    call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
     call HDF5_closeGroup(groupHandle)
     call HDF5_closeFile(fileHandle)
 
     call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
-                       MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
+                       MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
-    call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
-    call MPI_File_close(fileUnit,ierr)
+    call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_STATUS_IGNORE,err_MPI)
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+    call MPI_File_close(fileUnit,err_MPI)
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   end if restartRead2
 
   call utilities_updateGamma(C_minMaxAvg)
@@ -255,7 +260,7 @@ function grid_mechanical_spectral_basic_solution(incInfoIn) result(solution)
     solution
 !--------------------------------------------------------------------------------------------------
 ! PETSc Data
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   SNESConvergedReason :: reason
 
   incInfo = incInfoIn
@@ -267,11 +272,11 @@ function grid_mechanical_spectral_basic_solution(incInfoIn) result(solution)
 
 !--------------------------------------------------------------------------------------------------
 ! solve BVP
-  call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
+  call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
-  call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
+  call SNESGetConvergedReason(snes,reason,err_PETSc); CHKERRQ(err_PETSc)
 
   solution%converged = reason > 0
   solution%iterationsNeeded = totalIter
@@ -301,11 +306,11 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
     deformation_BC
   type(rotation),           intent(in) :: &
     rotation_BC
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   PetscScalar, pointer, dimension(:,:,:,:) :: F
 
 
-  call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc); CHKERRQ(err_PETSc)
 
   if (cutBack) then
     C_volAvg    = C_volAvgLastInc
@@ -348,7 +353,7 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
 
   F = reshape(utilities_forwardField(Delta_t,F_lastInc,Fdot, &                                      ! estimate of F at end of time+Delta_t that matches rotated F_aim on average
               rotation_BC%rotate(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
-  call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! set module wide available data
@@ -364,12 +369,12 @@ end subroutine grid_mechanical_spectral_basic_forward
 !--------------------------------------------------------------------------------------------------
 subroutine grid_mechanical_spectral_basic_updateCoords
 
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   PetscScalar, dimension(:,:,:,:), pointer :: F
 
-  call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc); CHKERRQ(err_PETSc)
   call utilities_updateCoords(F)
-  call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc); CHKERRQ(err_PETSc)
 
 end subroutine grid_mechanical_spectral_basic_updateCoords
 
@@ -379,11 +384,11 @@ end subroutine grid_mechanical_spectral_basic_updateCoords
 !--------------------------------------------------------------------------------------------------
 subroutine grid_mechanical_spectral_basic_restartWrite
 
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   integer(HID_T) :: fileHandle, groupHandle
   PetscScalar, dimension(:,:,:,:), pointer :: F
 
-  call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc); CHKERRQ(err_PETSc)
 
   print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
 
@@ -410,7 +415,7 @@ subroutine grid_mechanical_spectral_basic_restartWrite
 
   if (num%update_gamma) call utilities_saveReferenceStiffness
 
-  call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc); CHKERRQ(err_PETSc)
 
 end subroutine grid_mechanical_spectral_basic_restartWrite
 
@@ -418,7 +423,7 @@ end subroutine grid_mechanical_spectral_basic_restartWrite
 !--------------------------------------------------------------------------------------------------
 !> @brief convergence check
 !--------------------------------------------------------------------------------------------------
-subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
+subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,err_PETSc)
 
   SNES :: snes_local
   PetscInt,  intent(in) :: PETScIter
@@ -428,7 +433,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
     devNull3
   SNESConvergedReason :: reason
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   real(pReal) :: &
     divTol, &
     BCTol
@@ -460,7 +465,7 @@ end subroutine converged
 !> @brief forms the residual vector
 !--------------------------------------------------------------------------------------------------
 subroutine formResidual(in, F, &
-                        residuum, dummy, ierr)
+                        residuum, dummy, err_PETSc)
 
   DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in                                              !< DMDA info (needs to be named "in" for macros like XRANGE to work)
   PetscScalar, dimension(3,3,XG_RANGE,YG_RANGE,ZG_RANGE), &
@@ -473,10 +478,11 @@ subroutine formResidual(in, F, &
     PETScIter, &
     nfuncs
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
+  integer(MPI_INTEGER_KIND) :: err_MPI
 
-  call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
+  call SNESGetNumberFunctionEvals(snes,nfuncs,err_PETSc); CHKERRQ(err_PETSc)
-  call SNESGetIterationNumber(snes,PETScIter,ierr);  CHKERRQ(ierr)
+  call SNESGetIterationNumber(snes,PETScIter,err_PETSc);  CHKERRQ(err_PETSc)
 
   if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1                                              ! new increment
 
@@ -497,7 +503,8 @@ subroutine formResidual(in, F, &
   call utilities_constitutiveResponse(residuum, &                                                   ! "residuum" gets field of first PK stress (to save memory)
                                       P_av,C_volAvg,C_minMaxAvg, &
                                       F,params%Delta_t,params%rotation_BC)
-  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
 !--------------------------------------------------------------------------------------------------
 ! stress BC handling

src/grid/grid_mech_spectral_polarisation.f90

@@ -108,7 +108,8 @@ contains
 subroutine grid_mechanical_spectral_polarisation_init
 
   real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
+  integer(MPI_INTEGER_KIND) :: err_MPI
   PetscScalar, pointer, dimension(:,:,:,:) :: &
     FandF_tau, &                                                                                    ! overall pointer to solution data
     F, &                                                                                            ! specific (sub)pointer
@@ -163,10 +164,10 @@ subroutine grid_mechanical_spectral_polarisation_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate global fields
@@ -177,33 +178,34 @@ subroutine grid_mechanical_spectral_polarisation_init
 
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
-  call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
+  call SNESCreate(PETSC_COMM_WORLD,snes,err_PETSc); CHKERRQ(err_PETSc)
-  call SNESSetOptionsPrefix(snes,'mechanical_',ierr);CHKERRQ(ierr)
+  call SNESSetOptionsPrefix(snes,'mechanical_',err_PETSc);CHKERRQ(err_PETSc)
-  localK            = 0
+  localK            = 0_pPetscInt
-  localK(worldrank) = grid3
+  localK(worldrank) = int(grid3,pPetscInt)
-  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   call DMDACreate3d(PETSC_COMM_WORLD, &
          DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, &                                    ! cut off stencil at boundary
          DMDA_STENCIL_BOX, &                                                                        ! Moore (26) neighborhood around central point
-         grid(1),grid(2),grid(3), &                                                                 ! global grid
+         int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), &                    ! global grid
-         1 , 1, worldsize, &
+         1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
-         18, 0, &                                                                                   ! #dof (F tensor), ghost boundary width (domain overlap)
+         18_pPetscInt, 0_pPetscInt, &                                                               ! #dof (2xtensor), ghost boundary width (domain overlap)
-         [grid(1)],[grid(2)],localK, &                                                              ! local grid
+         [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, &                                ! local grid
-         da,ierr)                                                                                   ! handle, error
+         da,err_PETSc)                                                                              ! handle, error
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetDM(snes,da,ierr); CHKERRQ(ierr)                                                       ! connect snes to da
+  call SNESSetDM(snes,da,err_PETSc); CHKERRQ(err_PETSc)                                             ! connect snes to da
-  call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
+  call DMsetFromOptions(da,err_PETSc); CHKERRQ(err_PETSc)
-  call DMsetUp(da,ierr); CHKERRQ(ierr)
+  call DMsetUp(da,err_PETSc); CHKERRQ(err_PETSc)
-  call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)                                    ! global solution vector (grid x 18, i.e. every def grad tensor)
+  call DMcreateGlobalVector(da,solution_vec,err_PETSc); CHKERRQ(err_PETSc)                          ! global solution vector (grid x 18, i.e. every def grad tensor)
-  call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr)                 ! residual vector of same shape as solution vector
+  call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc)            ! residual vector of same shape as solution vector
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)              ! specify custom convergence check function "converged"
+  call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc)         ! specify custom convergence check function "converged"
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr)                                                 ! pull it all together with additional CLI arguments
+  call SNESsetFromOptions(snes,err_PETSc); CHKERRQ(err_PETSc)                                       ! pull it all together with additional CLI arguments
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
-  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)                             ! places pointer on PETSc data
+  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc); CHKERRQ(err_PETSc)                  ! places pointer on PETSc data
   F     => FandF_tau(0: 8,:,:,:)
   F_tau => FandF_tau(9:17,:,:,:)
 
@@ -214,17 +216,17 @@ subroutine grid_mechanical_spectral_polarisation_init
     groupHandle = HDF5_openGroup(fileHandle,'solver')
 
     call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
-    call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
-    call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
-    call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
-    call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(F,groupHandle,'F')
     call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
     call HDF5_read(F_tau,groupHandle,'F_tau')
@@ -242,24 +244,28 @@ subroutine grid_mechanical_spectral_polarisation_init
   call utilities_constitutiveResponse(P,P_av,C_volAvg,C_minMaxAvg, &                                ! stress field, stress avg, global average of stiffness and (min+max)/2
                                       reshape(F,shape(F_lastInc)), &                                ! target F
                                       0.0_pReal)                                                    ! time increment
-  call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)                        ! deassociate pointer
+  call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)                                  ! deassociate pointer
+  CHKERRQ(err_PETSc)
 
   restartRead2: if (interface_restartInc > 0) then
     print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
-    call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
-    call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+    call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-    if (ierr /=0) error stop 'MPI error'
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
     call HDF5_closeGroup(groupHandle)
     call HDF5_closeFile(fileHandle)
 
     call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
-                       MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
+                       MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
-    call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
-    call MPI_File_close(fileUnit,ierr)
+    call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_STATUS_IGNORE,err_MPI)
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+    call MPI_File_close(fileUnit,err_MPI)
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   end if restartRead2
 
   call utilities_updateGamma(C_minMaxAvg)
@@ -283,7 +289,7 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
     solution
 !--------------------------------------------------------------------------------------------------
 ! PETSc Data
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   SNESConvergedReason :: reason
 
   incInfo = incInfoIn
@@ -299,11 +305,11 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
 
 !--------------------------------------------------------------------------------------------------
 ! solve BVP
-  call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
+  call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
-  call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
+  call SNESGetConvergedReason(snes,reason,err_PETSc); CHKERRQ(err_PETSc)
 
   solution%converged = reason > 0
   solution%iterationsNeeded = totalIter
@@ -333,13 +339,13 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
     deformation_BC
   type(rotation),           intent(in) :: &
     rotation_BC
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   PetscScalar, pointer, dimension(:,:,:,:) :: FandF_tau, F, F_tau
   integer :: i, j, k
   real(pReal), dimension(3,3) :: F_lambda33
 
 
-  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc); CHKERRQ(err_PETSc)
   F     => FandF_tau(0: 8,:,:,:)
   F_tau => FandF_tau(9:17,:,:,:)
 
@@ -402,7 +408,8 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
     end do; end do; end do
   end if
 
-  call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+  CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! set module wide available data
@@ -418,12 +425,14 @@ end subroutine grid_mechanical_spectral_polarisation_forward
 !--------------------------------------------------------------------------------------------------
 subroutine grid_mechanical_spectral_polarisation_updateCoords
 
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau
 
-  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+  CHKERRQ(err_PETSc)
   call utilities_updateCoords(FandF_tau(0:8,:,:,:))
-  call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+  CHKERRQ(err_PETSc)
 
 end subroutine grid_mechanical_spectral_polarisation_updateCoords
 
@@ -433,11 +442,11 @@ end subroutine grid_mechanical_spectral_polarisation_updateCoords
 !--------------------------------------------------------------------------------------------------
 subroutine grid_mechanical_spectral_polarisation_restartWrite
 
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   integer(HID_T) :: fileHandle, groupHandle
   PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
 
-  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc); CHKERRQ(err_PETSc)
   F     => FandF_tau(0: 8,:,:,:)
   F_tau => FandF_tau(9:17,:,:,:)
 
@@ -467,7 +476,8 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
 
   if (num%update_gamma) call utilities_saveReferenceStiffness
 
-  call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+  CHKERRQ(err_PETSc)
 
 end subroutine grid_mechanical_spectral_polarisation_restartWrite
 
@@ -475,7 +485,7 @@ end subroutine grid_mechanical_spectral_polarisation_restartWrite
 !--------------------------------------------------------------------------------------------------
 !> @brief convergence check
 !--------------------------------------------------------------------------------------------------
-subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
+subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,err_PETSc)
 
   SNES :: snes_local
   PetscInt,  intent(in) :: PETScIter
@@ -485,7 +495,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
     devNull3
   SNESConvergedReason :: reason
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   real(pReal) :: &
     curlTol, &
     divTol, &
@@ -521,7 +531,7 @@ end subroutine converged
 !> @brief forms the residual vector
 !--------------------------------------------------------------------------------------------------
 subroutine formResidual(in, FandF_tau, &
-                        residuum, dummy,ierr)
+                        residuum, dummy,err_PETSc)
 
   DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in                                              !< DMDA info (needs to be named "in" for macros like XRANGE to work)
   PetscScalar, dimension(3,3,2,XG_RANGE,YG_RANGE,ZG_RANGE), &
@@ -537,7 +547,8 @@ subroutine formResidual(in, FandF_tau, &
     PETScIter, &
     nfuncs
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
+  integer(MPI_INTEGER_KIND) :: err_MPI
   integer :: &
     i, j, k, e
 
@@ -553,10 +564,11 @@ subroutine formResidual(in, FandF_tau, &
                              X_RANGE, Y_RANGE, Z_RANGE)
 
   F_av = sum(sum(sum(F,dim=5),dim=4),dim=3) * wgt
-  call MPI_Allreduce(MPI_IN_PLACE,F_av,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,F_av,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
-  call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
+  call SNESGetNumberFunctionEvals(snes,nfuncs,err_PETSc); CHKERRQ(err_PETSc)
-  call SNESGetIterationNumber(snes,PETScIter,ierr);  CHKERRQ(ierr)
+  call SNESGetIterationNumber(snes,PETScIter,err_PETSc);  CHKERRQ(err_PETSc)
 
   if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1                                              ! new increment
 
@@ -597,7 +609,7 @@ subroutine formResidual(in, FandF_tau, &
   call utilities_constitutiveResponse(residual_F, &                                                 ! "residuum" gets field of first PK stress (to save memory)
                                       P_av,C_volAvg,C_minMaxAvg, &
                                       F - residual_F_tau/num%beta,params%Delta_t,params%rotation_BC)
-  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
 
 !--------------------------------------------------------------------------------------------------
 ! stress BC handling

src/grid/grid_thermal_spectral.f90

@@ -71,7 +71,8 @@ subroutine grid_thermal_spectral_init(T_0)
   integer :: i, j, k, ce
   DM :: thermal_grid
   PetscScalar, dimension(:,:,:), pointer :: T_PETSc
-  PetscErrorCode :: ierr
+  integer(MPI_INTEGER_KIND) :: err_MPI
+  PetscErrorCode :: err_PETSc
   class(tNode), pointer :: &
     num_grid
 
@@ -94,39 +95,41 @@ subroutine grid_thermal_spectral_init(T_0)
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type newtonls -thermal_snes_mf &
-                               &-thermal_snes_ksp_ew -thermal_ksp_type fgmres',ierr)
+                               &-thermal_snes_ksp_ew -thermal_ksp_type fgmres',err_PETSc)
- CHKERRQ(ierr)
+ CHKERRQ(err_PETSc)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
- CHKERRQ(ierr)
+ CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
-  call SNESCreate(PETSC_COMM_WORLD,thermal_snes,ierr); CHKERRQ(ierr)
+  call SNESCreate(PETSC_COMM_WORLD,thermal_snes,err_PETSc); CHKERRQ(err_PETSc)
-  call SNESSetOptionsPrefix(thermal_snes,'thermal_',ierr);CHKERRQ(ierr)
+  call SNESSetOptionsPrefix(thermal_snes,'thermal_',err_PETSc);CHKERRQ(err_PETSc)
-  localK            = 0
+  localK            = 0_pPetscInt
-  localK(worldrank) = grid3
+  localK(worldrank) = int(grid3,pPetscInt)
-  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   call DMDACreate3D(PETSC_COMM_WORLD, &
          DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, &                                    ! cut off stencil at boundary
          DMDA_STENCIL_BOX, &                                                                        ! Moore (26) neighborhood around central point
-         grid(1),grid(2),grid(3), &                                                                 ! global grid
+         int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), &                    ! global grid
-         1, 1, worldsize, &
+         1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
-         1, 0, &                                                                                    ! #dof (T field), ghost boundary width (domain overlap)
+         1_pPetscInt, 0_pPetscInt, &                                                                ! #dof (T, scalar), ghost boundary width (domain overlap)
-         [grid(1)],[grid(2)],localK, &                                                              ! local grid
+         [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, &                                ! local grid
-         thermal_grid,ierr)                                                                         ! handle, error
+         thermal_grid,err_PETSc)                                                                    ! handle, error
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetDM(thermal_snes,thermal_grid,ierr); CHKERRQ(ierr)                                     ! connect snes to da
+  call SNESSetDM(thermal_snes,thermal_grid,err_PETSc); CHKERRQ(err_PETSc)                           ! connect snes to da
-  call DMsetFromOptions(thermal_grid,ierr); CHKERRQ(ierr)
+  call DMsetFromOptions(thermal_grid,err_PETSc); CHKERRQ(err_PETSc)
-  call DMsetUp(thermal_grid,ierr); CHKERRQ(ierr)
+  call DMsetUp(thermal_grid,err_PETSc); CHKERRQ(err_PETSc)
-  call DMCreateGlobalVector(thermal_grid,solution_vec,ierr); CHKERRQ(ierr)                          ! global solution vector (grid x 1, i.e. every def grad tensor)
+  call DMCreateGlobalVector(thermal_grid,solution_vec,err_PETSc)                                    ! global solution vector (grid x 1, i.e. every def grad tensor)
-  call DMDASNESSetFunctionLocal(thermal_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr)       ! residual vector of same shape as solution vector
+  CHKERRQ(err_PETSc)
-  CHKERRQ(ierr)
+  call DMDASNESSetFunctionLocal(thermal_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc)  ! residual vector of same shape as solution vector
-  call SNESSetFromOptions(thermal_snes,ierr); CHKERRQ(ierr)                                         ! pull it all together with additional CLI arguments
+  CHKERRQ(err_PETSc)
+  call SNESSetFromOptions(thermal_snes,err_PETSc); CHKERRQ(err_PETSc)                               ! pull it all together with additional CLI arguments
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
-  call DMDAGetCorners(thermal_grid,xstart,ystart,zstart,xend,yend,zend,ierr)
+  call DMDAGetCorners(thermal_grid,xstart,ystart,zstart,xend,yend,zend,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   xend = xstart + xend - 1
   yend = ystart + yend - 1
   zend = zstart + zend - 1
@@ -143,9 +146,11 @@ subroutine grid_thermal_spectral_init(T_0)
     call homogenization_thermal_setField(T_0,0.0_pReal,ce)
   end do; end do; end do
 
-  call DMDAVecGetArrayF90(thermal_grid,solution_vec,T_PETSc,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(thermal_grid,solution_vec,T_PETSc,err_PETSc)
+  CHKERRQ(err_PETSc)
   T_PETSc(xstart:xend,ystart:yend,zstart:zend) = T_current
-  call DMDAVecRestoreArrayF90(thermal_grid,solution_vec,T_PETSc,ierr); CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(thermal_grid,solution_vec,T_PETSc,err_PETSc)
+  CHKERRQ(err_PETSc)
 
   call updateReference
 
@@ -164,7 +169,8 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
   PetscInt  :: devNull
   PetscReal :: T_min, T_max, stagNorm
 
-  PetscErrorCode :: ierr
+  integer(MPI_INTEGER_KIND) :: err_MPI
+  PetscErrorCode :: err_PETSc
   SNESConvergedReason :: reason
 
   solution%converged =.false.
@@ -173,8 +179,10 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
 ! set module wide availabe data
   params%Delta_t = Delta_t
 
-  call SNESSolve(thermal_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
+  call SNESSolve(thermal_snes,PETSC_NULL_VEC,solution_vec,err_PETSc)
-  call SNESGetConvergedReason(thermal_snes,reason,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
+  call SNESGetConvergedReason(thermal_snes,reason,err_PETSc)
+  CHKERRQ(err_PETSc)
 
   if (reason < 1) then
     solution%converged = .false.
@@ -184,9 +192,11 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
     solution%iterationsNeeded = totalIter
   end if
   stagNorm = maxval(abs(T_current - T_stagInc))
-  call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   solution%stagConverged = stagNorm < max(num%eps_thermal_atol, num%eps_thermal_rtol*maxval(T_current))
-  call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   T_stagInc = T_current
 
 !--------------------------------------------------------------------------------------------------
@@ -197,8 +207,8 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
     call homogenization_thermal_setField(T_current(i,j,k),(T_current(i,j,k)-T_lastInc(i,j,k))/params%Delta_t,ce)
   end do; end do; end do
 
-  call VecMin(solution_vec,devNull,T_min,ierr); CHKERRQ(ierr)
+  call VecMin(solution_vec,devNull,T_min,err_PETSc); CHKERRQ(err_PETSc)
-  call VecMax(solution_vec,devNull,T_max,ierr); CHKERRQ(ierr)
+  call VecMax(solution_vec,devNull,T_max,err_PETSc); CHKERRQ(err_PETSc)
   if (solution%converged) &
     print'(/,1x,a)', '... thermal conduction converged ..................................'
   print'(/,1x,a,f8.4,2x,f8.4,2x,f8.4)', 'Minimum|Maximum|Delta Temperature / K = ', T_min, T_max, stagNorm
@@ -217,7 +227,7 @@ subroutine grid_thermal_spectral_forward(cutBack)
   integer :: i, j, k, ce
   DM :: dm_local
   PetscScalar,  dimension(:,:,:), pointer :: x_scal
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
 
   if (cutBack) then
     T_current = T_lastInc
@@ -225,10 +235,13 @@ subroutine grid_thermal_spectral_forward(cutBack)
 
 !--------------------------------------------------------------------------------------------------
 ! reverting thermal field state
-    call SNESGetDM(thermal_snes,dm_local,ierr); CHKERRQ(ierr)
+    call SNESGetDM(thermal_snes,dm_local,err_PETSc)
-    call DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)                       !< get the data out of PETSc to work with
+    CHKERRQ(err_PETSc)
+    call DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,err_PETSc)                                 !< get the data out of PETSc to work with
+    CHKERRQ(err_PETSc)
     x_scal(xstart:xend,ystart:yend,zstart:zend) = T_current
-    call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)
+    call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,err_PETSc)
+    CHKERRQ(err_PETSc)
     ce = 0
     do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
       ce = ce + 1
@@ -245,7 +258,7 @@ end subroutine grid_thermal_spectral_forward
 !--------------------------------------------------------------------------------------------------
 !> @brief forms the spectral thermal residual vector
 !--------------------------------------------------------------------------------------------------
-subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
+subroutine formResidual(in,x_scal,f_scal,dummy,dummy_err)
 
   DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
     in
@@ -256,7 +269,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
     X_RANGE,Y_RANGE,Z_RANGE), intent(out) :: &
     f_scal
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: dummy_err
   integer :: i, j, k, ce
 
   T_current = x_scal
@@ -301,7 +314,8 @@ end subroutine formResidual
 !--------------------------------------------------------------------------------------------------
 subroutine updateReference()
 
-  integer :: ce,ierr
+  integer :: ce
+  integer(MPI_INTEGER_KIND) :: err_MPI
 
 
   K_ref = 0.0_pReal
@@ -312,9 +326,11 @@ subroutine updateReference()
   end do
 
   K_ref = K_ref*wgt
-  call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,K_ref,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   mu_ref = mu_ref*wgt
-  call MPI_Allreduce(MPI_IN_PLACE,mu_ref,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,mu_ref,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
 end subroutine updateReference
 

src/grid/spectral_utilities.f90

@@ -144,7 +144,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine spectral_utilities_init
 
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   integer        :: i, j, k, &
     FFTW_planner_flag
   integer, dimension(3) :: k_s
@@ -193,13 +193,13 @@ subroutine spectral_utilities_init
                  'add more using the "PETSc_options" keyword in numerics.yaml'
   flush(IO_STDOUT)
 
-  call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
+  call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  if (debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
+  if (debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
-                                num_grid%get_asString('PETSc_options',defaultVal=''),ierr)
+                                num_grid%get_asString('PETSc_options',defaultVal=''),err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   grid1Red = grid(1)/2 + 1
   wgt = 1.0/real(product(grid),pReal)
@@ -292,12 +292,12 @@ subroutine spectral_utilities_init
                                         tensorSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
                                                        tensorField_real, tensorField_fourier, &     ! input data, output data
                                                                PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
-  if (.not. C_ASSOCIATED(planTensorForth)) error stop 'FFTW error'
+  if (.not. c_associated(planTensorForth)) error stop 'FFTW error'
   planTensorBack  = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], &          ! dimension, logical length in each dimension in reversed order
                                        tensorSize,  FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
                                                         tensorField_fourier,tensorField_real, &     ! input data, output data
                                                                PETSC_COMM_WORLD, FFTW_planner_flag) ! all processors, planer precision
-  if (.not. C_ASSOCIATED(planTensorBack)) error stop 'FFTW error'
+  if (.not. c_associated(planTensorBack)) error stop 'FFTW error'
 
 !--------------------------------------------------------------------------------------------------
 ! vector MPI fftw plans
@@ -559,7 +559,8 @@ end subroutine utilities_fourierGreenConvolution
 !--------------------------------------------------------------------------------------------------
 real(pReal) function utilities_divergenceRMS()
 
-  integer :: i, j, k, ierr
+  integer :: i, j, k
+  integer(MPI_INTEGER_KIND) :: err_MPI
   complex(pReal), dimension(3) :: rescaledGeom
 
   print'(/,1x,a)', '... calculating divergence ................................................'
@@ -589,8 +590,8 @@ real(pReal) function utilities_divergenceRMS()
                                   conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2)
   enddo; enddo
   if (grid(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal                   ! counted twice in case of grid(1) == 1
-  call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
-  if (ierr /=0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt                                     ! RMS in real space calculated with Parsevals theorem from Fourier space
 
 end function utilities_divergenceRMS
@@ -601,7 +602,8 @@ end function utilities_divergenceRMS
 !--------------------------------------------------------------------------------------------------
 real(pReal) function utilities_curlRMS()
 
-  integer  ::  i, j, k, l, ierr
+  integer  ::  i, j, k, l
+  integer(MPI_INTEGER_KIND) :: err_MPI
   complex(pReal), dimension(3,3) :: curl_fourier
   complex(pReal), dimension(3)   :: rescaledGeom
 
@@ -649,8 +651,8 @@ real(pReal) function utilities_curlRMS()
                       + sum(curl_fourier%re**2 + curl_fourier%im**2)                                ! this layer (Nyquist) does not have a conjugate complex counterpart (if grid(1) /= 1)
   enddo; enddo
 
-  call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
-  if (ierr /=0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
   if (grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal                               ! counted twice in case of grid(1) == 1
 
@@ -799,8 +801,8 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
   type(rotation), intent(in),  optional                             :: rotation_BC                  !< rotation of load frame
 
 
-  integer :: &
+  integer :: i
-    i,ierr
+  integer(MPI_INTEGER_KIND) :: err_MPI
   real(pReal), dimension(3,3,3,3) :: dPdF_max,      dPdF_min
   real(pReal)                     :: dPdF_norm_max, dPdF_norm_min
   real(pReal), dimension(2) :: valueAndRank                                                         !< pair of min/max norm of dPdF to synchronize min/max of dPdF
@@ -818,7 +820,8 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
 
   P = reshape(homogenization_P, [3,3,grid(1),grid(2),grid3])
   P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt
-  call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,P_av,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   if (debugRotation) print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
     'Piola--Kirchhoff stress (lab) / MPa =', transpose(P_av)*1.e-6_pReal
   if (present(rotation_BC)) P_av = rotation_BC%rotate(P_av)
@@ -842,22 +845,22 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
   enddo
 
   valueAndRank = [dPdF_norm_max,real(worldrank,pReal)]
-  call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, MPI_COMM_WORLD, ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1_MPI_INTEGER_KIND,MPI_2DOUBLE_PRECISION,MPI_MAXLOC,MPI_COMM_WORLD,err_MPI)
-  if (ierr /= 0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
-  call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),MPI_COMM_WORLD, ierr)
+  call MPI_Bcast(dPdF_max,81_MPI_INTEGER_KIND,MPI_DOUBLE,int(valueAndRank(2),MPI_INTEGER_KIND),MPI_COMM_WORLD,err_MPI)
-  if (ierr /= 0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
   valueAndRank = [dPdF_norm_min,real(worldrank,pReal)]
-  call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MINLOC, MPI_COMM_WORLD, ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1_MPI_INTEGER_KIND,MPI_2DOUBLE_PRECISION,MPI_MINLOC,MPI_COMM_WORLD,err_MPI)
-  if (ierr /= 0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
-  call MPI_Bcast(dPdF_min,81,MPI_DOUBLE,int(valueAndRank(2)),MPI_COMM_WORLD, ierr)
+  call MPI_Bcast(dPdF_min,81_MPI_INTEGER_KIND,MPI_DOUBLE,int(valueAndRank(2),MPI_INTEGER_KIND),MPI_COMM_WORLD,err_MPI)
-  if (ierr /= 0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
   C_minmaxAvg = 0.5_pReal*(dPdF_max + dPdF_min)
 
   C_volAvg = sum(homogenization_dPdF,dim=5)
-  call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
-  if (ierr /= 0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   C_volAvg = C_volAvg * wgt
 
 
@@ -906,12 +909,13 @@ function utilities_forwardField(Delta_t,field_lastInc,rate,aim)
   real(pReal),                       dimension(3,3,grid(1),grid(2),grid3) :: &
     utilities_forwardField
   real(pReal),                       dimension(3,3)                       :: fieldDiff              !< <a + adot*t> - aim
-  PetscErrorCode :: ierr
+  integer(MPI_INTEGER_KIND) :: err_MPI
 
   utilities_forwardField = field_lastInc + rate*Delta_t
   if (present(aim)) then                                                                            !< correct to match average
     fieldDiff = sum(sum(sum(utilities_forwardField,dim=5),dim=4),dim=3)*wgt
-    call MPI_Allreduce(MPI_IN_PLACE,fieldDiff,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+    call MPI_Allreduce(MPI_IN_PLACE,fieldDiff,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+    if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
     fieldDiff = fieldDiff - aim
     utilities_forwardField = utilities_forwardField - &
                      spread(spread(spread(fieldDiff,3,grid(1)),4,grid(2)),5,grid3)
@@ -981,9 +985,10 @@ subroutine utilities_updateCoords(F)
   real(pReal),   dimension(3,  grid(1)+1,grid(2)+1,grid3+1)       :: nodeCoords
   integer :: &
     i,j,k,n, &
-    rank_t, rank_b, &
+    c
-    c, &
+  integer(MPI_INTEGER_KIND) :: &
-    ierr
+    rank_t, rank_b
+  integer(MPI_INTEGER_KIND) :: err_MPI
 #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
   type(MPI_Request), dimension(4) :: request
   type(MPI_Status),  dimension(4) :: status
@@ -1025,30 +1030,30 @@ subroutine utilities_updateCoords(F)
  !--------------------------------------------------------------------------------------------------
  ! average F
   if (grid3Offset == 0) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
-  call MPI_Bcast(Favg,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
+  call MPI_Bcast(Favg,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-  if (ierr /=0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
  !--------------------------------------------------------------------------------------------------
  ! pad cell center fluctuations along z-direction (needed when running MPI simulation)
   IPfluct_padded(1:3,1:grid(1),1:grid(2),2:grid3+1) = vectorField_real(1:3,1:grid(1),1:grid(2),1:grid3)
   c = product(shape(IPfluct_padded(:,:,:,1)))                                                        !< amount of data to transfer
-  rank_t = modulo(worldrank+1,worldsize)
+  rank_t = modulo(worldrank+1_MPI_INTEGER_KIND,worldsize)
-  rank_b = modulo(worldrank-1,worldsize)
+  rank_b = modulo(worldrank-1_MPI_INTEGER_KIND,worldsize)
 
   ! send bottom layer to process below
-  call MPI_Isend(IPfluct_padded(:,:,:,2),      c,MPI_DOUBLE,rank_b,0,MPI_COMM_WORLD,request(1),ierr)
+  call MPI_Isend(IPfluct_padded(:,:,:,2),      c,MPI_DOUBLE,rank_b,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(1),err_MPI)
-  if (ierr /=0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
-  call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0,MPI_COMM_WORLD,request(2),ierr)
+  call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(2),err_MPI)
-  if (ierr /=0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
   ! send top layer to process above
-  call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,1,MPI_COMM_WORLD,request(3),ierr)
+  call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(3),err_MPI)
-  if (ierr /=0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
-  call MPI_Irecv(IPfluct_padded(:,:,:,1),      c,MPI_DOUBLE,rank_b,1,MPI_COMM_WORLD,request(4),ierr)
+  call MPI_Irecv(IPfluct_padded(:,:,:,1),      c,MPI_DOUBLE,rank_b,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(4),err_MPI)
-  if (ierr /=0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
-  call MPI_Waitall(4,request,status,ierr)
+  call MPI_Waitall(4,request,status,err_MPI)
-  if (ierr /=0) error stop 'MPI error'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
   ! ToDo
 #else

src/mesh/DAMASK_mesh.f90

@@ -78,7 +78,7 @@ program DAMASK_mesh
   type(tLoadCase), allocatable, dimension(:) :: loadCases                                           !< array of all load cases
   type(tSolutionState), allocatable, dimension(:) :: solres
   PetscInt :: faceSet, currentFaceSet, dimPlex
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   integer(kind(COMPONENT_UNDEFINED_ID)) :: ID
   external :: &
     quit
@@ -98,8 +98,8 @@ program DAMASK_mesh
   if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack')
 
 ! reading basic information from load case file and allocate data structure containing load cases
-  call DMGetDimension(geomMesh,dimPlex,ierr)                                                        !< dimension of mesh (2D or 3D)
+  call DMGetDimension(geomMesh,dimPlex,err_PETSc)                                                   !< dimension of mesh (2D or 3D)
-  CHKERRA(ierr)
+  CHKERRA(err_PETSc)
   allocate(solres(1))
 
 !--------------------------------------------------------------------------------------------------

src/mesh/FEM_utilities.f90

@@ -50,7 +50,7 @@ module FEM_utilities
   type, public :: tSolutionState                                                                    !< return type of solution from FEM solver variants
     logical :: converged        = .true.
     logical :: stagConverged    = .true.
-    integer :: iterationsNeeded = 0
+    PetscInt :: iterationsNeeded = 0_pPETSCINT
   end type tSolutionState
 
   type, public :: tComponentBC
@@ -92,7 +92,7 @@ subroutine FEM_utilities_init
     p_i                                                                                             !< integration order (quadrature rule)
   character(len=*), parameter :: &
     PETSCDEBUG = ' -snes_view -snes_monitor '
-  PetscErrorCode            :: ierr
+  PetscErrorCode :: err_PETSc
   logical :: debugPETSc                                                                             !< use some in debug defined options for more verbose PETSc solution
 
 
@@ -103,9 +103,9 @@ subroutine FEM_utilities_init
   p_s = num_mesh%get_asInt('p_s',defaultVal = 2)
   p_i = num_mesh%get_asInt('p_i',defaultVal = p_s)
 
-  if (p_s < 1_pInt .or. p_s > size(FEM_nQuadrature,2)) &
+  if (p_s < 1 .or. p_s > size(FEM_nQuadrature,2)) &
     call IO_error(821,ext_msg='shape function order (p_s) out of bounds')
-  if (p_i < max(1_pInt,p_s-1_pInt) .or. p_i > p_s) &
+  if (p_i < max(1,p_s-1) .or. p_i > p_s) &
     call IO_error(821,ext_msg='integration order (p_i) out of bounds')
 
   debug_mesh  => config_debug%get('mesh',defaultVal=emptyList)
@@ -116,20 +116,20 @@ subroutine FEM_utilities_init
                  trim(PETScDebug), &
                  'add more using the "PETSc_options" keyword in numerics.yaml'
   flush(IO_STDOUT)
-  call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
+  call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
+  if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type newtonls &
                                &-mechanical_snes_linesearch_type cp -mechanical_snes_ksp_ew &
                                &-mechanical_snes_ksp_ew_rtol0 0.01 -mechanical_snes_ksp_ew_rtolmax 0.01 &
-                               &-mechanical_ksp_type fgmres -mechanical_ksp_max_it 25', ierr)
+                               &-mechanical_ksp_type fgmres -mechanical_ksp_max_it 25', err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_mesh%get_asString('PETSc_options',defaultVal=''),ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_mesh%get_asString('PETSc_options',defaultVal=''),err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   write(petsc_optionsOrder,'(a,i0)') '-mechFE_petscspace_degree ', p_s
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsOrder),ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsOrder),err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   wgt = 1.0/real(mesh_maxNips*mesh_NcpElemsGlobal,pReal)
 
@@ -144,10 +144,9 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
 
   real(pReal), intent(in)                 :: timeinc                                                !< loading time
   logical,     intent(in)                 :: forwardData                                            !< age results
-
   real(pReal),intent(out), dimension(3,3) :: P_av                                                   !< average PK stress
 
-  PetscErrorCode :: ierr
+  integer(MPI_INTEGER_KIND) :: err_MPI
 
   print'(/,1x,a)', '... evaluating constitutive response ......................................'
 
@@ -157,7 +156,9 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
   cutBack = .false.
 
   P_av = sum(homogenization_P,dim=3) * wgt
-  call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,P_av,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+
 
 end subroutine utilities_constitutiveResponse
 
@@ -174,26 +175,29 @@ subroutine utilities_projectBCValues(localVec,section,field,comp,bcPointsIS,BCVa
   PetscInt,    pointer :: bcPoints(:)
   PetscScalar, pointer :: localArray(:)
   PetscScalar          :: BCValue,BCDotValue,timeinc
-  PetscErrorCode       :: ierr
+  PetscErrorCode       :: err_PETSc
 
 
-  call PetscSectionGetFieldComponents(section,field,numComp,ierr); CHKERRQ(ierr)
+  call PetscSectionGetFieldComponents(section,field,numComp,err_PETSc)
-  call ISGetSize(bcPointsIS,nBcPoints,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  if (nBcPoints > 0) call ISGetIndicesF90(bcPointsIS,bcPoints,ierr)
+  call ISGetSize(bcPointsIS,nBcPoints,err_PETSc)
-  call VecGetArrayF90(localVec,localArray,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
+  if (nBcPoints > 0) call ISGetIndicesF90(bcPointsIS,bcPoints,err_PETSc)
+  call VecGetArrayF90(localVec,localArray,err_PETSc); CHKERRQ(err_PETSc)
   do point = 1, nBcPoints
-    call PetscSectionGetFieldDof(section,bcPoints(point),field,numDof,ierr)
+    call PetscSectionGetFieldDof(section,bcPoints(point),field,numDof,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call PetscSectionGetFieldOffset(section,bcPoints(point),field,offset,ierr)
+    call PetscSectionGetFieldOffset(section,bcPoints(point),field,offset,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
     do dof = offset+comp+1, offset+numDof, numComp
       localArray(dof) = localArray(dof) + BCValue + BCDotValue*timeinc
     end do
   end do
-  call VecRestoreArrayF90(localVec,localArray,ierr); CHKERRQ(ierr)
+  call VecRestoreArrayF90(localVec,localArray,err_PETSc); CHKERRQ(err_PETSc)
-  call VecAssemblyBegin(localVec, ierr); CHKERRQ(ierr)
+  call VecAssemblyBegin(localVec, err_PETSc); CHKERRQ(err_PETSc)
-  call VecAssemblyEnd  (localVec, ierr); CHKERRQ(ierr)
+  call VecAssemblyEnd  (localVec, err_PETSc); CHKERRQ(err_PETSc)
-  if (nBcPoints > 0) call ISRestoreIndicesF90(bcPointsIS,bcPoints,ierr)
+  if (nBcPoints > 0) call ISRestoreIndicesF90(bcPointsIS,bcPoints,err_PETSc)
+  CHKERRQ(err_PETSc)
 
 end subroutine utilities_projectBCValues
 

src/mesh/discretization_mesh.f90

@@ -71,21 +71,22 @@ subroutine discretization_mesh_init(restart)
 
   logical, intent(in) :: restart
 
-  integer :: dimPlex, &
+  PetscInt :: dimPlex, &
     mesh_Nnodes, &                                                                                  !< total number of nodes in mesh
     j, &
     debug_element, debug_ip
   PetscSF :: sf
   DM :: globalMesh
-  PetscInt :: nFaceSets
+  PetscInt :: nFaceSets, Nboundaries, NelemsGlobal, Nelems
   PetscInt, pointer, dimension(:) :: pFaceSets
   IS :: faceSetIS
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
-  integer, dimension(:), allocatable :: &
+  integer(MPI_INTEGER_KIND) :: err_MPI
+  PetscInt, dimension(:), allocatable :: &
     materialAt
   class(tNode), pointer :: &
     num_mesh
-  integer :: p_i                                                                                    !< integration order (quadrature rule)
+  integer :: p_i, dim                                                                               !< integration order (quadrature rule)
   type(tvec) :: coords_node0
 
   print'(/,1x,a)',   '<<<+-  discretization_mesh init  -+>>>'
@@ -100,56 +101,64 @@ subroutine discretization_mesh_init(restart)
   debug_element = config_debug%get_asInt('element',defaultVal=1)
   debug_ip      = config_debug%get_asInt('integrationpoint',defaultVal=1)
 
-  call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,ierr)
+  call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMGetDimension(globalMesh,dimPlex,ierr)
+  call DMGetDimension(globalMesh,dimPlex,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr)
+  call DMGetStratumSize(globalMesh,'depth',dimPlex,NelemsGlobal,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  print'()'
+  mesh_NcpElemsGlobal = int(NelemsGlobal)
-  call DMView(globalMesh, PETSC_VIEWER_STDOUT_WORLD,ierr)
+  call DMView(globalMesh, PETSC_VIEWER_STDOUT_WORLD,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   ! get number of IDs in face sets (for boundary conditions?)
-  call DMGetLabelSize(globalMesh,'Face Sets',mesh_Nboundaries,ierr)
+  call DMGetLabelSize(globalMesh,'Face Sets',Nboundaries,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call MPI_Bcast(mesh_Nboundaries,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+  mesh_Nboundaries = int(Nboundaries)
-  call MPI_Bcast(mesh_NcpElemsGlobal,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+  call MPI_Bcast(mesh_Nboundaries,1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
-  call MPI_Bcast(dimPlex,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+  call MPI_Bcast(mesh_NcpElemsGlobal,1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+  dim = int(dimPlex)
+  call MPI_Bcast(dim,1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+  dimPlex = int(dim,pPETSCINT)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
   if (worldrank == 0) then
-    call DMClone(globalMesh,geomMesh,ierr)
+    call DMClone(globalMesh,geomMesh,err_PETSc)
   else
-    call DMPlexDistribute(globalMesh,0,sf,geomMesh,ierr)
+    call DMPlexDistribute(globalMesh,0_pPETSCINT,sf,geomMesh,err_PETSc)
   endif
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
-  allocate(mesh_boundaries(mesh_Nboundaries), source = 0)
+  allocate(mesh_boundaries(mesh_Nboundaries), source = 0_pPETSCINT)
-  call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,ierr)
+  call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,ierr)
+  call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   if (nFaceSets > 0) then
-    call ISGetIndicesF90(faceSetIS,pFaceSets,ierr)
+    call ISGetIndicesF90(faceSetIS,pFaceSets,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
     mesh_boundaries(1:nFaceSets) = pFaceSets
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call ISRestoreIndicesF90(faceSetIS,pFaceSets,ierr)
+    call ISRestoreIndicesF90(faceSetIS,pFaceSets,err_PETSc)
   endif
-  call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+  call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
-  call DMDestroy(globalMesh,ierr); CHKERRQ(ierr)
+  call DMDestroy(globalMesh,err_PETSc); CHKERRQ(err_PETSc)
 
-  call DMGetStratumSize(geomMesh,'depth',dimPlex,mesh_NcpElems,ierr)
+  call DMGetStratumSize(geomMesh,'depth',dimPlex,Nelems,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMGetStratumSize(geomMesh,'depth',0,mesh_Nnodes,ierr)
+  mesh_NcpElems = int(Nelems)
-  CHKERRQ(ierr)
+  call DMGetStratumSize(geomMesh,'depth',0_pPETSCINT,mesh_Nnodes,err_PETSc)
+  CHKERRQ(err_PETSc)
 
 ! Get initial nodal coordinates
-  call DMGetCoordinates(geomMesh,coords_node0,ierr)
+  call DMGetCoordinates(geomMesh,coords_node0,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call VecGetArrayF90(coords_node0, mesh_node0_temp,ierr)
+  call VecGetArrayF90(coords_node0, mesh_node0_temp,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
 
   mesh_maxNips = FEM_nQuadrature(dimPlex,p_i)
 
@@ -158,10 +167,10 @@ subroutine discretization_mesh_init(restart)
 
   allocate(materialAt(mesh_NcpElems))
   do j = 1, mesh_NcpElems
-    call DMGetLabelValue(geomMesh,'Cell Sets',j-1,materialAt(j),ierr)
+    call DMGetLabelValue(geomMesh,'Cell Sets',j-1,materialAt(j),err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
   enddo
-  materialAt = materialAt + 1
+  materialAt = materialAt + 1_pPETSCINT
 
   if (debug_element < 1 .or. debug_element > mesh_NcpElems) call IO_error(602,ext_msg='element')
   if (debug_ip < 1 .or. debug_ip > mesh_maxNips)            call IO_error(602,ext_msg='IP')
@@ -170,7 +179,7 @@ subroutine discretization_mesh_init(restart)
   mesh_node0(1:dimPlex,:) = reshape(mesh_node0_temp,[dimPlex,mesh_Nnodes])
 
 
-  call discretization_init(materialAt,&
+  call discretization_init(int(materialAt),&
                            reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]), &
                            mesh_node0)
 
@@ -188,16 +197,17 @@ subroutine mesh_FEM_build_ipVolumes(dimPlex)
   PetscReal          :: vol
   PetscReal, pointer,dimension(:) :: pCent, pNorm
   PetscInt           :: cellStart, cellEnd, cell
-  PetscErrorCode     :: ierr
+  PetscErrorCode     :: err_PETSc
 
   allocate(mesh_ipVolume(mesh_maxNips,mesh_NcpElems),source=0.0_pReal)
 
-  call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
+  call DMPlexGetHeightStratum(geomMesh,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+  CHKERRQ(err_PETSc)
   allocate(pCent(dimPlex))
   allocate(pNorm(dimPlex))
   do cell = cellStart, cellEnd-1
-    call  DMPlexComputeCellGeometryFVM(geomMesh,cell,vol,pCent,pNorm,ierr)
+    call  DMPlexComputeCellGeometryFVM(geomMesh,cell,vol,pCent,pNorm,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
     mesh_ipVolume(:,cell+1) = vol/real(mesh_maxNips,pReal)
   enddo
 
@@ -215,7 +225,7 @@ subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints)
   PetscReal,        pointer,dimension(:) :: pV0, pCellJ, pInvcellJ
   PetscReal                 :: detJ
   PetscInt                  :: cellStart, cellEnd, cell, qPt, dirI, dirJ, qOffset
-  PetscErrorCode            :: ierr
+  PetscErrorCode            :: err_PETSc
 
 
   allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems),source=0.0_pReal)
@@ -223,10 +233,11 @@ subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints)
   allocate(pV0(dimPlex))
   allocatE(pCellJ(dimPlex**2))
   allocatE(pinvCellJ(dimPlex**2))
-  call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
+  call DMPlexGetHeightStratum(geomMesh,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+  CHKERRQ(err_PETSc)
   do cell = cellStart, cellEnd-1                                                                     !< loop over all elements
-    call DMPlexComputeCellGeometryAffineFEM(geomMesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
+    call DMPlexComputeCellGeometryAffineFEM(geomMesh,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
     qOffset = 0
     do qPt = 1, mesh_maxNips
       do dirI = 1, dimPlex

src/mesh/mesh_mech_FEM.f90

@@ -40,7 +40,7 @@ module mesh_mechanical_FEM
   type(tSolutionParams)  :: params
 
   type, private :: tNumerics
-    integer :: &
+    PetscInt :: &
       p_i, &                                                                                        !< integration order (quadrature rule)
       itmax
     logical :: &
@@ -55,7 +55,8 @@ module mesh_mechanical_FEM
 ! PETSc data
   SNES                           :: mechanical_snes
   Vec                            :: solution, solution_rate, solution_local
-  PetscInt                       :: dimPlex, cellDof, nQuadrature, nBasis
+  PetscInt                       :: dimPlex, cellDof, nBasis
+  integer                        :: nQuadrature
   PetscReal, allocatable, target :: qPoints(:), qWeights(:)
   MatNullSpace                   :: matnull
 
@@ -104,11 +105,11 @@ subroutine FEM_mechanical_init(fieldBC)
   PetscReal                              :: detJ
   PetscReal,         allocatable, target :: cellJMat(:,:)
 
-  PetscScalar,                   pointer :: px_scal(:)
+  PetscScalar,                   pointer, dimension(:) :: px_scal
-  PetscScalar,       allocatable, target ::  x_scal(:)
+  PetscScalar,       allocatable, target, dimension(:) ::  x_scal
 
   character(len=*), parameter            :: prefix = 'mechFE_'
-  PetscErrorCode                         :: ierr
+  PetscErrorCode                         :: err_PETSc
   real(pReal), dimension(3,3) :: devNull
   class(tNode), pointer :: &
     num_mesh
@@ -118,8 +119,8 @@ subroutine FEM_mechanical_init(fieldBC)
 !-----------------------------------------------------------------------------
 ! read numerical parametes and do sanity checks
   num_mesh => config_numerics%get('mesh',defaultVal=emptyDict)
-  num%p_i               = num_mesh%get_asInt('p_i',defaultVal = 2)
+  num%p_i               = int(num_mesh%get_asInt('p_i',defaultVal = 2),pPETSCINT)
-  num%itmax             = num_mesh%get_asInt('itmax',defaultVal=250)
+  num%itmax             = int(num_mesh%get_asInt('itmax',defaultVal=250),pPETSCINT)
   num%BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
   num%eps_struct_atol   = num_mesh%get_asFloat('eps_struct_atol', defaultVal = 1.0e-10_pReal)
   num%eps_struct_rtol   = num_mesh%get_asFloat('eps_struct_rtol', defaultVal = 1.0e-4_pReal)
@@ -130,8 +131,8 @@ subroutine FEM_mechanical_init(fieldBC)
 
 !--------------------------------------------------------------------------------------------------
 ! Setup FEM mech mesh
-  call DMClone(geomMesh,mechanical_mesh,ierr); CHKERRQ(ierr)
+  call DMClone(geomMesh,mechanical_mesh,err_PETSc); CHKERRQ(err_PETSc)
-  call DMGetDimension(mechanical_mesh,dimPlex,ierr); CHKERRQ(ierr)
+  call DMGetDimension(mechanical_mesh,dimPlex,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! Setup FEM mech discretization
@@ -140,96 +141,104 @@ subroutine FEM_mechanical_init(fieldBC)
   nQuadrature = FEM_nQuadrature(    dimPlex,num%p_i)
   qPointsP  => qPoints
   qWeightsP => qWeights
-  call PetscQuadratureCreate(PETSC_COMM_SELF,mechQuad,ierr); CHKERRQ(ierr)
+  call PetscQuadratureCreate(PETSC_COMM_SELF,mechQuad,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   nc = dimPlex
-  call PetscQuadratureSetData(mechQuad,dimPlex,nc,nQuadrature,qPointsP,qWeightsP,ierr)
+  call PetscQuadratureSetData(mechQuad,dimPlex,nc,int(nQuadrature,pPETSCINT),qPointsP,qWeightsP,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   call PetscFECreateDefault(PETSC_COMM_SELF,dimPlex,nc,PETSC_TRUE,prefix, &
-                            num%p_i,mechFE,ierr); CHKERRQ(ierr)
+                            num%p_i,mechFE,err_PETSc); CHKERRQ(err_PETSc)
-  call PetscFESetQuadrature(mechFE,mechQuad,ierr); CHKERRQ(ierr)
+  call PetscFESetQuadrature(mechFE,mechQuad,err_PETSc); CHKERRQ(err_PETSc)
-  call PetscFEGetDimension(mechFE,nBasis,ierr); CHKERRQ(ierr)
+  call PetscFEGetDimension(mechFE,nBasis,err_PETSc); CHKERRQ(err_PETSc)
   nBasis = nBasis/nc
-  call DMAddField(mechanical_mesh,PETSC_NULL_DMLABEL,mechFE,ierr); CHKERRQ(ierr)
+  call DMAddField(mechanical_mesh,PETSC_NULL_DMLABEL,mechFE,err_PETSc)
-  call DMCreateDS(mechanical_mesh,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMGetDS(mechanical_mesh,mechDS,ierr); CHKERRQ(ierr)
+  call DMCreateDS(mechanical_mesh,err_PETSc); CHKERRQ(err_PETSc)
-  call PetscDSGetTotalDimension(mechDS,cellDof,ierr); CHKERRQ(ierr)
+  call DMGetDS(mechanical_mesh,mechDS,err_PETSc); CHKERRQ(err_PETSc)
-  call PetscFEDestroy(mechFE,ierr); CHKERRQ(ierr)
+  call PetscDSGetTotalDimension(mechDS,cellDof,err_PETSc); CHKERRQ(err_PETSc)
-  call PetscQuadratureDestroy(mechQuad,ierr); CHKERRQ(ierr)
+  call PetscFEDestroy(mechFE,err_PETSc); CHKERRQ(err_PETSc)
+  call PetscQuadratureDestroy(mechQuad,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! Setup FEM mech boundary conditions
-  call DMGetLabel(mechanical_mesh,'Face Sets',BCLabel,ierr); CHKERRQ(ierr)
+  call DMGetLabel(mechanical_mesh,'Face Sets',BCLabel,err_PETSc)
-  call DMPlexLabelComplete(mechanical_mesh,BCLabel,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMGetLocalSection(mechanical_mesh,section,ierr); CHKERRQ(ierr)
+  call DMPlexLabelComplete(mechanical_mesh,BCLabel,err_PETSc); CHKERRQ(err_PETSc)
+  call DMGetLocalSection(mechanical_mesh,section,err_PETSc); CHKERRQ(err_PETSc)
   allocate(pnumComp(1), source=dimPlex)
-  allocate(pnumDof(0:dimPlex), source = 0)
+  allocate(pnumDof(0:dimPlex), source = 0_pPETSCINT)
   do topologDim = 0, dimPlex
-    call DMPlexGetDepthStratum(mechanical_mesh,topologDim,cellStart,cellEnd,ierr)
+    call DMPlexGetDepthStratum(mechanical_mesh,topologDim,cellStart,cellEnd,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call PetscSectionGetDof(section,cellStart,pnumDof(topologDim),ierr)
+    call PetscSectionGetDof(section,cellStart,pnumDof(topologDim),err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
   enddo
   numBC = 0
   do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries
     if (fieldBC%componentBC(field)%Mask(faceSet)) numBC = numBC + 1
   enddo; enddo
-  allocate(pbcField(numBC), source=0)
+  allocate(pbcField(numBC), source=0_pPETSCINT)
   allocate(pbcComps(numBC))
   allocate(pbcPoints(numBC))
   numBC = 0
   do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries
     if (fieldBC%componentBC(field)%Mask(faceSet)) then
       numBC = numBC + 1
-      call ISCreateGeneral(PETSC_COMM_WORLD,1,[field-1],PETSC_COPY_VALUES,pbcComps(numBC),ierr)
+      call ISCreateGeneral(PETSC_COMM_WORLD,1_pPETSCINT,[field-1],PETSC_COPY_VALUES,pbcComps(numBC),err_PETSc)
-      CHKERRQ(ierr)
+      CHKERRQ(err_PETSc)
-      call DMGetStratumSize(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,ierr)
+      call DMGetStratumSize(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,err_PETSc)
-      CHKERRQ(ierr)
+      CHKERRQ(err_PETSc)
       if (bcSize > 0) then
-        call DMGetStratumIS(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcPoint,ierr)
+        call DMGetStratumIS(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcPoint,err_PETSc)
-        CHKERRQ(ierr)
+        CHKERRQ(err_PETSc)
-        call ISGetIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr)
+        call ISGetIndicesF90(bcPoint,pBcPoint,err_PETSc); CHKERRQ(err_PETSc)
-        call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,pbcPoints(numBC),ierr)
+        call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,pbcPoints(numBC),err_PETSc)
-        CHKERRQ(ierr)
+        CHKERRQ(err_PETSc)
-        call ISRestoreIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr)
+        call ISRestoreIndicesF90(bcPoint,pBcPoint,err_PETSc); CHKERRQ(err_PETSc)
-        call ISDestroy(bcPoint,ierr); CHKERRQ(ierr)
+        call ISDestroy(bcPoint,err_PETSc); CHKERRQ(err_PETSc)
       else
-        call ISCreateGeneral(PETSC_COMM_WORLD,0,[0],PETSC_COPY_VALUES,pbcPoints(numBC),ierr)
+        call ISCreateGeneral(PETSC_COMM_WORLD,0_pPETSCINT,[0_pPETSCINT],PETSC_COPY_VALUES,pbcPoints(numBC),err_PETSc)
-        CHKERRQ(ierr)
+        CHKERRQ(err_PETSc)
       endif
     endif
   enddo; enddo
   call DMPlexCreateSection(mechanical_mesh,nolabel,pNumComp,pNumDof, &
-                           numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_IS,section,ierr)
+                           numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_IS,section,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMSetSection(mechanical_mesh,section,ierr); CHKERRQ(ierr)
+  call DMSetSection(mechanical_mesh,section,err_PETSc); CHKERRQ(err_PETSc)
   do faceSet = 1, numBC
-    call ISDestroy(pbcPoints(faceSet),ierr); CHKERRQ(ierr)
+    call ISDestroy(pbcPoints(faceSet),err_PETSc); CHKERRQ(err_PETSc)
   enddo
 
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
-  call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,ierr);CHKERRQ(ierr)
+  call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,err_PETSc);CHKERRQ(err_PETSc)
-  call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',ierr);CHKERRQ(ierr)
+  call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',err_PETSc)
-  call SNESSetDM(mechanical_snes,mechanical_mesh,ierr); CHKERRQ(ierr)                                           !< set the mesh for non-linear solver
+  CHKERRQ(err_PETSc)
-  call DMCreateGlobalVector(mechanical_mesh,solution        ,ierr); CHKERRQ(ierr)                         !< locally owned displacement Dofs
+  call SNESSetDM(mechanical_snes,mechanical_mesh,err_PETSc)                                         ! set the mesh for non-linear solver
-  call DMCreateGlobalVector(mechanical_mesh,solution_rate   ,ierr); CHKERRQ(ierr)                         !< locally owned velocity Dofs to guess solution at next load step
+  CHKERRQ(err_PETSc)
-  call DMCreateLocalVector (mechanical_mesh,solution_local  ,ierr); CHKERRQ(ierr)                         !< locally owned velocity Dofs to guess solution at next load step
+  call DMCreateGlobalVector(mechanical_mesh,solution, err_PETSc)                                    ! locally owned displacement Dofs
-  call DMSNESSetFunctionLocal(mechanical_mesh,FEM_mechanical_formResidual,PETSC_NULL_VEC,ierr)                  !< function to evaluate residual forces
+  CHKERRQ(err_PETSc)
-  CHKERRQ(ierr)
+  call DMCreateGlobalVector(mechanical_mesh,solution_rate, err_PETSc)                               ! locally owned velocity Dofs to guess solution at next load step
-  call DMSNESSetJacobianLocal(mechanical_mesh,FEM_mechanical_formJacobian,PETSC_NULL_VEC,ierr)                  !< function to evaluate stiffness matrix
+  CHKERRQ(err_PETSc)
-  CHKERRQ(ierr)
+  call DMCreateLocalVector (mechanical_mesh,solution_local,err_PETSc)                               ! locally owned velocity Dofs to guess solution at next load step
-  call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1), ierr); CHKERRQ(ierr)                       !< ignore linear solve failures
+  CHKERRQ(err_PETSc)
-  call SNESSetConvergenceTest(mechanical_snes,FEM_mechanical_converged,PETSC_NULL_VEC,PETSC_NULL_FUNCTION,ierr)
+  call DMSNESSetFunctionLocal(mechanical_mesh,FEM_mechanical_formResidual,PETSC_NULL_VEC,err_PETSc) ! function to evaluate residual forces
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetTolerances(mechanical_snes,1.0,0.0,0.0,num%itmax,num%itmax,ierr)
+  call DMSNESSetJacobianLocal(mechanical_mesh,FEM_mechanical_formJacobian,PETSC_NULL_VEC,err_PETSc) ! function to evaluate stiffness matrix
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call SNESSetFromOptions(mechanical_snes,ierr); CHKERRQ(ierr)
+  call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1_pPETSCINT), err_PETSc)                 ! ignore linear solve failures
+  CHKERRQ(err_PETSc)
+  call SNESSetConvergenceTest(mechanical_snes,FEM_mechanical_converged,PETSC_NULL_VEC,PETSC_NULL_FUNCTION,err_PETSc)
+  CHKERRQ(err_PETSc)
+  call SNESSetTolerances(mechanical_snes,1.0,0.0,0.0,num%itmax,num%itmax,err_PETSc)
+  CHKERRQ(err_PETSc)
+  call SNESSetFromOptions(mechanical_snes,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
-  call VecSet(solution        ,0.0,ierr); CHKERRQ(ierr)
+  call VecSet(solution        ,0.0,err_PETSc); CHKERRQ(err_PETSc)
-  call VecSet(solution_rate   ,0.0,ierr); CHKERRQ(ierr)
+  call VecSet(solution_rate   ,0.0,err_PETSc); CHKERRQ(err_PETSc)
   allocate(x_scal(cellDof))
   allocate(nodalWeightsP(1))
   allocate(nodalPointsP(dimPlex))
@@ -237,26 +246,26 @@ subroutine FEM_mechanical_init(fieldBC)
   allocate(pcellJ(dimPlex**2))
   allocate(pinvcellJ(dimPlex**2))
   allocate(cellJMat(dimPlex,dimPlex))
-  call PetscDSGetDiscretization(mechDS,0,mechFE,ierr)
+  call PetscDSGetDiscretization(mechDS,0_pPETSCINT,mechFE,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call PetscFEGetDualSpace(mechFE,mechDualSpace,ierr); CHKERRQ(ierr)
+  call PetscFEGetDualSpace(mechFE,mechDualSpace,err_PETSc); CHKERRQ(err_PETSc)
-  call DMPlexGetHeightStratum(mechanical_mesh,0,cellStart,cellEnd,ierr)
+  call DMPlexGetHeightStratum(mechanical_mesh,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   do cell = cellStart, cellEnd-1                                                                    !< loop over all elements
     x_scal = 0.0_pReal
-    call  DMPlexComputeCellGeometryAffineFEM(mechanical_mesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
+    call  DMPlexComputeCellGeometryAffineFEM(mechanical_mesh,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
     cellJMat = reshape(pCellJ,shape=[dimPlex,dimPlex])
     do basis = 0, nBasis*dimPlex-1, dimPlex
-      call PetscDualSpaceGetFunctional(mechDualSpace,basis,functional,ierr)
+      call PetscDualSpaceGetFunctional(mechDualSpace,basis,functional,err_PETSc)
-      CHKERRQ(ierr)
+      CHKERRQ(err_PETSc)
-      call PetscQuadratureGetData(functional,dimPlex,nc,nNodalPoints,nodalPointsP,nodalWeightsP,ierr)
+      call PetscQuadratureGetData(functional,dimPlex,nc,nNodalPoints,nodalPointsP,nodalWeightsP,err_PETSc)
-      CHKERRQ(ierr)
+      CHKERRQ(err_PETSc)
       x_scal(basis+1:basis+dimPlex) = pV0 + matmul(transpose(cellJMat),nodalPointsP + 1.0_pReal)
     enddo
     px_scal => x_scal
-    call DMPlexVecSetClosure(mechanical_mesh,section,solution_local,cell,px_scal,5,ierr)
+    call DMPlexVecSetClosure(mechanical_mesh,section,solution_local,cell,px_scal,5,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
   enddo
   call utilities_constitutiveResponse(0.0_pReal,devNull,.true.)
 
@@ -279,7 +288,7 @@ type(tSolutionState) function FEM_mechanical_solution( &
   character(len=*), intent(in) :: &
     incInfoIn
 
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   SNESConvergedReason :: reason
 
   incInfo = incInfoIn
@@ -289,8 +298,10 @@ type(tSolutionState) function FEM_mechanical_solution( &
   params%timeinc = timeinc
   params%fieldBC = fieldBC
 
-  call SNESSolve(mechanical_snes,PETSC_NULL_VEC,solution,ierr); CHKERRQ(ierr)                       ! solve mechanical_snes based on solution guess (result in solution)
+  call SNESSolve(mechanical_snes,PETSC_NULL_VEC,solution,err_PETSc)                                 ! solve mechanical_snes based on solution guess (result in solution)
-  call SNESGetConvergedReason(mechanical_snes,reason,ierr); CHKERRQ(ierr)                           ! solution converged?
+  CHKERRQ(err_PETSc)
+  call SNESGetConvergedReason(mechanical_snes,reason,err_PETSc)                                     ! solution converged?
+  CHKERRQ(err_PETSc)
   terminallyIll = .false.
 
   if (reason < 1) then                                                                              ! 0: still iterating (will not occur), negative -> convergence error
@@ -298,8 +309,8 @@ type(tSolutionState) function FEM_mechanical_solution( &
     FEM_mechanical_solution%iterationsNeeded = num%itmax
   else                                                                                              ! >= 1 proper convergence (or terminally ill)
     FEM_mechanical_solution%converged = .true.
-    call SNESGetIterationNumber(mechanical_snes,FEM_mechanical_solution%iterationsNeeded,ierr)
+    call SNESGetIterationNumber(mechanical_snes,FEM_mechanical_solution%iterationsNeeded,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
   endif
 
   print'(/,1x,a)', '==========================================================================='
@@ -311,11 +322,12 @@ end function FEM_mechanical_solution
 !--------------------------------------------------------------------------------------------------
 !> @brief forms the FEM residual vector
 !--------------------------------------------------------------------------------------------------
-subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
+subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,err_PETSc)
 
   DM                                 :: dm_local
   PetscObject,intent(in)             :: dummy
-  PetscErrorCode                     :: ierr
+  PetscErrorCode                     :: err_PETSc
+  integer(MPI_INTEGER_KIND)          :: err_MPI
 
   PetscDS                            :: prob
   Vec                                :: x_local, f_local, xx_local
@@ -339,22 +351,25 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
   allocate(pinvcellJ(dimPlex**2))
   allocate(x_scal(cellDof))
 
-  call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr)
+  call DMGetLocalSection(dm_local,section,err_PETSc); CHKERRQ(err_PETSc)
-  call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
+  call DMGetDS(dm_local,prob,err_PETSc); CHKERRQ(err_PETSc)
-  call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
+  call PetscDSGetTabulation(prob,0_pPETSCINT,basisField,basisFieldDer,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
+  call DMPlexGetHeightStratum(dm_local,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
-  call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call VecWAXPY(x_local,1.0,xx_local,solution_local,ierr); CHKERRQ(ierr)
+  call DMGetLocalVector(dm_local,x_local,err_PETSc)
+  CHKERRQ(err_PETSc)
+  call VecWAXPY(x_local,1.0,xx_local,solution_local,err_PETSc)
+  CHKERRQ(err_PETSc)
   do field = 1, dimPlex; do face = 1, mesh_Nboundaries
     if (params%fieldBC%componentBC(field)%Mask(face)) then
-      call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr)
+      call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,err_PETSc)
       if (bcSize > 0) then
-        call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr)
+        call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
-        CHKERRQ(ierr)
+        CHKERRQ(err_PETSc)
-        call utilities_projectBCValues(x_local,section,0,field-1,bcPoints, &
+        call utilities_projectBCValues(x_local,section,0_pPETSCINT,field-1,bcPoints, &
                                        0.0_pReal,params%fieldBC%componentBC(field)%Value(face),params%timeinc)
-        call ISDestroy(bcPoints,ierr); CHKERRQ(ierr)
+        call ISDestroy(bcPoints,err_PETSc); CHKERRQ(err_PETSc)
       endif
     endif
   enddo; enddo
@@ -363,12 +378,12 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
 ! evaluate field derivatives
   do cell = cellStart, cellEnd-1                                                                    !< loop over all elements
 
-    call PetscSectionGetNumFields(section,numFields,ierr)
+    call PetscSectionGetNumFields(section,numFields,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr)                             !< get Dofs belonging to element
+    call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)                        !< get Dofs belonging to element
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call  DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
+    call  DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
     IcellJMat = reshape(pInvcellJ,shape=[dimPlex,dimPlex])
     do qPt = 0, nQuadrature-1
       m = cell*nQuadrature + qPt+1
@@ -392,23 +407,24 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
 
       enddo
     endif
-    call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr)
+    call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
   enddo
 
 !--------------------------------------------------------------------------------------------------
 ! evaluate constitutive response
   call utilities_constitutiveResponse(params%timeinc,P_av,ForwardData)
-  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   ForwardData = .false.
 
 !--------------------------------------------------------------------------------------------------
 ! integrating residual
   do cell = cellStart, cellEnd-1                                                                    !< loop over all elements
-    call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr)                             !< get Dofs belonging to element
+    call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)                        !< get Dofs belonging to element
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call  DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
+    call  DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
     IcellJMat = reshape(pInvcellJ,shape=[dimPlex,dimPlex])
     f_scal = 0.0
     do qPt = 0, nQuadrature-1
@@ -429,12 +445,12 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
     enddo
     f_scal = f_scal*abs(detJ)
     pf_scal => f_scal
-    call DMPlexVecSetClosure(dm_local,section,f_local,cell,pf_scal,ADD_VALUES,ierr)
+    call DMPlexVecSetClosure(dm_local,section,f_local,cell,pf_scal,ADD_VALUES,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr)
+    call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
   enddo
-  call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+  call DMRestoreLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
 
 end subroutine FEM_mechanical_formResidual
 
@@ -442,13 +458,13 @@ end subroutine FEM_mechanical_formResidual
 !--------------------------------------------------------------------------------------------------
 !> @brief forms the FEM stiffness matrix
 !--------------------------------------------------------------------------------------------------
-subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
+subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,err_PETSc)
 
 
   DM                      :: dm_local
   Mat                     :: Jac_pre, Jac
   PetscObject, intent(in) :: dummy
-  PetscErrorCode          :: ierr
+  PetscErrorCode          :: err_PETSc
 
   PetscDS                              :: prob
   Vec                                  :: x_local, xx_local
@@ -478,34 +494,43 @@ subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
   allocate(pcellJ(dimPlex**2))
   allocate(pinvcellJ(dimPlex**2))
 
-  call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,ierr); CHKERRQ(ierr)
+  call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,err_PETSc)
-  call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
+  call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,err_PETSc)
-  call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
+  call MatZeroEntries(Jac,err_PETSc)
-  call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
-  call DMGetGlobalSection(dm_local,gSection,ierr); CHKERRQ(ierr)
+  call DMGetDS(dm_local,prob,err_PETSc)
+  CHKERRQ(err_PETSc)
+  call PetscDSGetTabulation(prob,0_pPETSCINT,basisField,basisFieldDer,err_PETSc)
+  call DMGetLocalSection(dm_local,section,err_PETSc)
+  CHKERRQ(err_PETSc)
+  call DMGetGlobalSection(dm_local,gSection,err_PETSc)
+  CHKERRQ(err_PETSc)
 
-  call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+  call DMGetLocalVector(dm_local,x_local,err_PETSc)
-  call VecWAXPY(x_local,1.0_pReal,xx_local,solution_local,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
+  call VecWAXPY(x_local,1.0_pReal,xx_local,solution_local,err_PETSc)
+  CHKERRQ(err_PETSc)
   do field = 1, dimPlex; do face = 1, mesh_Nboundaries
     if (params%fieldBC%componentBC(field)%Mask(face)) then
-      call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr)
+      call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,err_PETSc)
       if (bcSize > 0) then
-        call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr)
+        call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
-        CHKERRQ(ierr)
+        CHKERRQ(err_PETSc)
-        call utilities_projectBCValues(x_local,section,0,field-1,bcPoints, &
+        call utilities_projectBCValues(x_local,section,0_pPETSCINT,field-1,bcPoints, &
                                        0.0_pReal,params%fieldBC%componentBC(field)%Value(face),params%timeinc)
-        call ISDestroy(bcPoints,ierr); CHKERRQ(ierr)
+        call ISDestroy(bcPoints,err_PETSc); CHKERRQ(err_PETSc)
       endif
     endif
   enddo; enddo
-  call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
+  call DMPlexGetHeightStratum(dm_local,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+  CHKERRQ(err_PETSc)
   do cell = cellStart, cellEnd-1                                                                    !< loop over all elements
-    call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr)                             !< get Dofs belonging to element
+    call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)                        !< get Dofs belonging to element
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call  DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
+    call  DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
     K_eA = 0.0
     K_eB = 0.0
     MatB = 0.0
@@ -531,11 +556,11 @@ subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
         FInv = math_inv33(F)
         K_eA = K_eA + matmul(transpose(BMat),MatA)*math_det33(FInv)**(1.0/real(dimPlex))
         K_eB = K_eB - &
-               matmul(transpose(matmul(reshape(homogenization_F(1:dimPlex,1:dimPlex,m),shape=[dimPlex*dimPlex,1]), &
+               matmul(transpose(matmul(reshape(homogenization_F(1:dimPlex,1:dimPlex,m),shape=[dimPlex**2,1_pPETSCINT]), &
                                        matmul(reshape(FInv(1:dimPlex,1:dimPlex), &
-                                                      shape=[1,dimPlex*dimPlex],order=[2,1]),BMat))),MatA)
+                                                      shape=[1_pPETSCINT,dimPlex**2],order=[2,1]),BMat))),MatA)
         MatB = MatB &
-             + matmul(reshape(homogenization_F(1:dimPlex,1:dimPlex,m),shape=[1,dimPlex*dimPlex]),MatA)
+             + matmul(reshape(homogenization_F(1:dimPlex,1:dimPlex,m),shape=[1_pPETSCINT,dimPlex**2]),MatA)
         FAvg = FAvg + F
         BMatAvg = BMatAvg + BMat
       else
@@ -546,39 +571,40 @@ subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
       FInv = math_inv33(FAvg)
       K_e = K_eA*math_det33(FAvg/real(nQuadrature))**(1.0/real(dimPlex)) + &
             (matmul(matmul(transpose(BMatAvg), &
-                           reshape(FInv(1:dimPlex,1:dimPlex),shape=[dimPlex*dimPlex,1],order=[2,1])),MatB) + &
+                           reshape(FInv(1:dimPlex,1:dimPlex),shape=[dimPlex**2,1_pPETSCINT],order=[2,1])),MatB) + &
              K_eB)/real(dimPlex)
     else
       K_e = K_eA
     endif
-    K_e = (K_e + eps*math_eye(cellDof)) * abs(detJ)
+    K_e = (K_e + eps*math_eye(int(cellDof))) * abs(detJ)
 #ifndef __INTEL_COMPILER
     pK_e(1:cellDOF**2) => K_e
 #else
     ! https://software.intel.com/en-us/forums/intel-fortran-compiler/topic/782230 (bug)
     allocate(pK_e(cellDOF**2),source = reshape(K_e,[cellDOF**2]))
 #endif
-    call DMPlexMatSetClosure(dm_local,section,gSection,Jac,cell,pK_e,ADD_VALUES,ierr)
+    call DMPlexMatSetClosure(dm_local,section,gSection,Jac,cell,pK_e,ADD_VALUES,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr)
+    call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
   enddo
-  call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+  call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
-  call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+  call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
-  call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+  call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
-  call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+  call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
-  call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+  call DMRestoreLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! apply boundary conditions
 #if (PETSC_VERSION_MINOR < 14)
-  call DMPlexCreateRigidBody(dm_local,matnull,ierr); CHKERRQ(ierr)
+  call DMPlexCreateRigidBody(dm_local,matnull,err_PETSc); CHKERRQ(err_PETSc)
 #else
-  call DMPlexCreateRigidBody(dm_local,0,matnull,ierr); CHKERRQ(ierr)
+  call DMPlexCreateRigidBody(dm_local,0_pPETSCINT,matnull,err_PETSc)
+  CHKERRQ(err_PETSc)
 #endif
-  call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
+  call MatSetNullSpace(Jac,matnull,err_PETSc); CHKERRQ(err_PETSc)
-  call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
+  call MatSetNearNullSpace(Jac,matnull,err_PETSc); CHKERRQ(err_PETSc)
-  call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
+  call MatNullSpaceDestroy(matnull,err_PETSc); CHKERRQ(err_PETSc)
 
 end subroutine FEM_mechanical_formJacobian
 
@@ -601,43 +627,43 @@ subroutine FEM_mechanical_forward(guess,timeinc,timeinc_old,fieldBC)
   Vec            :: x_local
   PetscSection   :: section
   IS             :: bcPoints
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
 
 !--------------------------------------------------------------------------------------------------
 ! forward last inc
   if (guess .and. .not. cutBack) then
     ForwardData = .True.
     homogenization_F0 = homogenization_F
-    call SNESGetDM(mechanical_snes,dm_local,ierr); CHKERRQ(ierr)                                          !< retrieve mesh info from mechanical_snes into dm_local
+    call SNESGetDM(mechanical_snes,dm_local,err_PETSc); CHKERRQ(err_PETSc)                               !< retrieve mesh info from mechanical_snes into dm_local
-    call DMGetSection(dm_local,section,ierr); CHKERRQ(ierr)
+    call DMGetSection(dm_local,section,err_PETSc); CHKERRQ(err_PETSc)
-    call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+    call DMGetLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
-    call VecSet(x_local,0.0_pReal,ierr); CHKERRQ(ierr)
+    call VecSet(x_local,0.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
-    call DMGlobalToLocalBegin(dm_local,solution,INSERT_VALUES,x_local,ierr)                         !< retrieve my partition of global solution vector
+    call DMGlobalToLocalBegin(dm_local,solution,INSERT_VALUES,x_local,err_PETSc)                         !< retrieve my partition of global solution vector
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call DMGlobalToLocalEnd(dm_local,solution,INSERT_VALUES,x_local,ierr)
+    call DMGlobalToLocalEnd(dm_local,solution,INSERT_VALUES,x_local,err_PETSc)
-    CHKERRQ(ierr)
+    CHKERRQ(err_PETSc)
-    call VecAXPY(solution_local,1.0,x_local,ierr); CHKERRQ(ierr)
+    call VecAXPY(solution_local,1.0,x_local,err_PETSc); CHKERRQ(err_PETSc)
     do field = 1, dimPlex; do face = 1, mesh_Nboundaries
       if (fieldBC%componentBC(field)%Mask(face)) then
-        call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr)
+        call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,err_PETSc)
         if (bcSize > 0) then
-          call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr)
+          call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
-          CHKERRQ(ierr)
+          CHKERRQ(err_PETSc)
-          call utilities_projectBCValues(solution_local,section,0,field-1,bcPoints, &
+          call utilities_projectBCValues(solution_local,section,0_pPETSCINT,field-1,bcPoints, &
                                          0.0_pReal,fieldBC%componentBC(field)%Value(face),timeinc_old)
-          call ISDestroy(bcPoints,ierr); CHKERRQ(ierr)
+          call ISDestroy(bcPoints,err_PETSc); CHKERRQ(err_PETSc)
         endif
       endif
     enddo; enddo
-    call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+    call DMRestoreLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! update rate and forward last inc
-    call VecCopy(solution,solution_rate,ierr); CHKERRQ(ierr)
+    call VecCopy(solution,solution_rate,err_PETSc); CHKERRQ(err_PETSc)
-    call VecScale(solution_rate,1.0/timeinc_old,ierr); CHKERRQ(ierr)
+    call VecScale(solution_rate,1.0/timeinc_old,err_PETSc); CHKERRQ(err_PETSc)
   endif
-  call VecCopy(solution_rate,solution,ierr); CHKERRQ(ierr)
+  call VecCopy(solution_rate,solution,err_PETSc); CHKERRQ(err_PETSc)
-  call VecScale(solution,timeinc,ierr); CHKERRQ(ierr)
+  call VecScale(solution,timeinc,err_PETSc); CHKERRQ(err_PETSc)
 
 end subroutine FEM_mechanical_forward
 
@@ -645,24 +671,24 @@ end subroutine FEM_mechanical_forward
 !--------------------------------------------------------------------------------------------------
 !> @brief reporting
 !--------------------------------------------------------------------------------------------------
-subroutine FEM_mechanical_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
+subroutine FEM_mechanical_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,err_PETSc)
 
   SNES :: snes_local
   PetscInt :: PETScIter
   PetscReal :: xnorm,snorm,fnorm,divTol
   SNESConvergedReason :: reason
   PetscObject :: dummy
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
 
 !--------------------------------------------------------------------------------------------------
 ! report
   divTol = max(maxval(abs(P_av(1:dimPlex,1:dimPlex)))*num%eps_struct_rtol,num%eps_struct_atol)
-  call SNESConvergedDefault(snes_local,PETScIter,xnorm,snorm,fnorm/divTol,reason,dummy,ierr)
+  call SNESConvergedDefault(snes_local,PETScIter,xnorm,snorm,fnorm/divTol,reason,dummy,err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
   if (terminallyIll) reason = SNES_DIVERGED_FUNCTION_DOMAIN
   print'(/,1x,a,a,i0,a,i0,f0.3)', trim(incInfo), &
                   ' @ Iteration ',PETScIter,' mechanical residual norm = ', &
-                                                  int(fnorm/divTol),fnorm/divTol-int(fnorm/divTol)
+                                                  int(fnorm/divTol),fnorm/divTol-int(fnorm/divTol)  ! ToDo: int casting?
   print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
     'Piola--Kirchhoff stress / MPa =',transpose(P_av)*1.e-6_pReal
   flush(IO_STDOUT)
@@ -675,9 +701,7 @@ end subroutine FEM_mechanical_converged
 !--------------------------------------------------------------------------------------------------
 subroutine FEM_mechanical_updateCoords()
 
-  real(pReal), pointer, dimension(:) :: &
+  PetscReal, pointer, dimension(:,:) :: &
-    nodeCoords_linear                                                                               !< nodal coordinates (dimPlex*Nnodes)
-  real(pReal), pointer, dimension(:,:) :: &
     nodeCoords                                                                                      !< nodal coordinates (3,Nnodes)
   real(pReal), pointer, dimension(:,:,:) :: &
     ipCoords                                                                                        !< ip coordinates (3,nQuadrature,mesh_NcpElems)
@@ -690,39 +714,44 @@ subroutine FEM_mechanical_updateCoords()
 
   DM  :: dm_local
   Vec :: x_local
-  PetscErrorCode :: ierr
+  PetscErrorCode :: err_PETSc
   PetscInt :: pStart, pEnd, p, s, e, q, &
               cellStart, cellEnd, c, n
   PetscSection :: section
   PetscQuadrature :: mechQuad
-  PetscReal,      dimension(:),  pointer :: basisField, basisFieldDer
+  PetscReal, dimension(:), pointer :: basisField, basisFieldDer, &
+    nodeCoords_linear                                                                               !< nodal coordinates (dimPlex*Nnodes)
   PetscScalar, dimension(:), pointer :: x_scal
 
-  call SNESGetDM(mechanical_snes,dm_local,ierr); CHKERRQ(ierr)
+  call SNESGetDM(mechanical_snes,dm_local,err_PETSc); CHKERRQ(err_PETSc)
-  call DMGetDS(dm_local,mechQuad,ierr); CHKERRQ(ierr)
+  call DMGetDS(dm_local,mechQuad,err_PETSc); CHKERRQ(err_PETSc)
-  call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr)
+  call DMGetLocalSection(dm_local,section,err_PETSc); CHKERRQ(err_PETSc)
-  call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+  call DMGetLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
-  call DMGetDimension(dm_local,dimPlex,ierr); CHKERRQ(ierr)
+  call DMGetDimension(dm_local,dimPlex,err_PETSc); CHKERRQ(err_PETSc)
 
   ! write cell vertex displacements
-  call DMPlexGetDepthStratum(dm_local,0,pStart,pEnd,ierr); CHKERRQ(ierr)
+  call DMPlexGetDepthStratum(dm_local,0_pPETSCINT,pStart,pEnd,err_PETSc)
+  CHKERRQ(err_PETSc)
   allocate(nodeCoords(3,pStart:pEnd-1),source=0.0_pReal)
-  call VecGetArrayF90(x_local,nodeCoords_linear,ierr); CHKERRQ(ierr)
+  call VecGetArrayF90(x_local,nodeCoords_linear,err_PETSc); CHKERRQ(err_PETSc)
   do p=pStart, pEnd-1
-    call DMPlexGetPointLocal(dm_local, p, s, e, ierr); CHKERRQ(ierr)
+    call DMPlexGetPointLocal(dm_local, p, s, e, err_PETSc); CHKERRQ(err_PETSc)
     nodeCoords(1:dimPlex,p)=nodeCoords_linear(s+1:e)
   enddo
 
   call discretization_setNodeCoords(nodeCoords)
-  call VecRestoreArrayF90(x_local,nodeCoords_linear,ierr); CHKERRQ(ierr)
+  call VecRestoreArrayF90(x_local,nodeCoords_linear,err_PETSc); CHKERRQ(err_PETSc)
 
   ! write ip displacements
-  call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
+  call DMPlexGetHeightStratum(dm_local,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
-  call PetscDSGetTabulation(mechQuad,0,basisField,basisFieldDer,ierr); CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
+  call PetscDSGetTabulation(mechQuad,0_pPETSCINT,basisField,basisFieldDer,err_PETSc)
+  CHKERRQ(err_PETSc)
   allocate(ipCoords(3,nQuadrature,mesh_NcpElems),source=0.0_pReal)
   do c=cellStart,cellEnd-1
     qOffset=0
-    call DMPlexVecGetClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr)                             !< get nodal coordinates of each element
+    call DMPlexVecGetClosure(dm_local,section,x_local,c,x_scal,err_PETSc)                           !< get nodal coordinates of each element
+    CHKERRQ(err_PETSc)
     do qPt=0,nQuadrature-1
       qOffset= qPt * (size(basisField)/nQuadrature)
       do comp=0,dimPlex-1                                                                           !< loop over components
@@ -737,10 +766,11 @@ subroutine FEM_mechanical_updateCoords()
         enddo
       enddo
     enddo
-    call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr)
+    call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,err_PETSc)
+    CHKERRQ(err_PETSc)
   end do
   call discretization_setIPcoords(reshape(ipCoords,[3,mesh_NcpElems*nQuadrature]))
-  call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+  call DMRestoreLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
 
 end subroutine FEM_mechanical_updateCoords
 

src/parallelization.f90

@@ -20,9 +20,17 @@ module parallelization
   implicit none
   private
 
-  integer, protected, public :: &
+#ifndef PETSC
-    worldrank = 0, &                                                                                !< MPI worldrank (/=0 for MPI simulations only)
+  integer, parameter, public :: &
-    worldsize = 1                                                                                   !< MPI worldsize (/=1 for MPI simulations only)
+    MPI_INTEGER_KIND = pI64
+  integer(MPI_INTEGER_KIND), parameter, public :: &
+    worldrank = 0_MPI_INTEGER_KIND, &                                                               !< MPI dummy worldrank
+    worldsize = 1_MPI_INTEGER_KIND                                                                  !< MPI dummy worldsize
+#else
+  integer(MPI_INTEGER_KIND), protected, public :: &
+    worldrank = 0_MPI_INTEGER_KIND, &                                                               !< MPI worldrank (/=0 for MPI simulations only)
+    worldsize = 1_MPI_INTEGER_KIND                                                                  !< MPI worldsize (/=1 for MPI simulations only)
+#endif
 
 #ifndef PETSC
 public :: parallelization_bcast_str
@@ -44,51 +52,63 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine parallelization_init
 
-  integer :: err, typeSize
+  integer(MPI_INTEGER_KIND) :: err_MPI, typeSize
 !$ integer :: got_env, threadLevel
 !$ integer(pI32) :: OMP_NUM_THREADS
 !$ character(len=6) NumThreadsString
 
 
-  PetscErrorCode :: petsc_err
+  PetscErrorCode :: err_PETSc
 #ifdef _OPENMP
   ! If openMP is enabled, check if the MPI libary supports it and initialize accordingly.
   ! Otherwise, the first call to PETSc will do the initialization.
-  call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err)
+  call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err_MPI)
-  if (err /= 0)                        error stop 'MPI init failed'
+  if (err_MPI /= 0_MPI_INTEGER_KIND)   error stop 'MPI init failed'
   if (threadLevel<MPI_THREAD_FUNNELED) error stop 'MPI library does not support OpenMP'
 #endif
 
 #if defined(DEBUG)
-  call PetscInitialize(PETSC_NULL_CHARACTER,petsc_err)
+  call PetscInitialize(PETSC_NULL_CHARACTER,err_PETSc)
 #else
-  call PetscInitializeNoArguments(petsc_err)
+  call PetscInitializeNoArguments(err_PETSc)
 #endif
-  CHKERRQ(petsc_err)
+  CHKERRQ(err_PETSc)
 
 #if defined(DEBUG) && defined(__INTEL_COMPILER)
-  call PetscSetFPTrap(PETSC_FP_TRAP_ON,petsc_err)
+  call PetscSetFPTrap(PETSC_FP_TRAP_ON,err_PETSc)
 #else
-  call PetscSetFPTrap(PETSC_FP_TRAP_OFF,petsc_err)
+  call PetscSetFPTrap(PETSC_FP_TRAP_OFF,err_PETSc)
 #endif
-  CHKERRQ(petsc_err)
+  CHKERRQ(err_PETSc)
 
-  call MPI_Comm_rank(MPI_COMM_WORLD,worldrank,err)
+  call MPI_Comm_rank(MPI_COMM_WORLD,worldrank,err_MPI)
-  if (err /= 0)                              error stop 'Could not determine worldrank'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) &
+    error stop 'Could not determine worldrank'
 
   if (worldrank == 0) print'(/,1x,a)', '<<<+-  parallelization init  -+>>>'
 
-  call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err)
+  call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err_MPI)
-  if (err /= 0)                              error stop 'Could not determine worldsize'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) &
+    error stop 'Could not determine worldsize'
   if (worldrank == 0) print'(/,1x,a,i3)', 'MPI processes: ',worldsize
 
-  call MPI_Type_size(MPI_INTEGER,typeSize,err)
+  call MPI_Type_size(MPI_INTEGER,typeSize,err_MPI)
-  if (err /= 0)                              error stop 'Could not determine MPI integer size'
+  if (err_MPI /= 0_MPI_INTEGER_KIND) &
-  if (typeSize*8 /= bit_size(0))             error stop 'Mismatch between MPI and DAMASK integer'
+    error stop 'Could not determine size of MPI_INTEGER'
+  if (typeSize*8_MPI_INTEGER_KIND /= int(bit_size(0),MPI_INTEGER_KIND)) &
+    error stop 'Mismatch between MPI_INTEGER and DAMASK default integer'
 
-  call MPI_Type_size(MPI_DOUBLE,typeSize,err)
+  call MPI_Type_size(MPI_INTEGER8,typeSize,err_MPI)
-  if (err /= 0)                              error stop 'Could not determine MPI real size'
+  if (err_MPI /= 0) &
-  if (typeSize*8 /= storage_size(0.0_pReal)) error stop 'Mismatch between MPI and DAMASK real'
+    error stop 'Could not determine size of MPI_INTEGER8'
+  if (typeSize*8_MPI_INTEGER_KIND /= int(bit_size(0_pI64),MPI_INTEGER_KIND)) &
+    error stop 'Mismatch between MPI_INTEGER8 and DAMASK pI64'
+
+  call MPI_Type_size(MPI_DOUBLE,typeSize,err_MPI)
+  if (err_MPI /= 0_MPI_INTEGER_KIND) &
+    error stop 'Could not determine size of MPI_DOUBLE'
+  if (typeSize*8_MPI_INTEGER_KIND /= int(storage_size(0.0_pReal),MPI_INTEGER_KIND)) &
+    error stop 'Mismatch between MPI_DOUBLE and DAMASK pReal'
 
   if (worldrank /= 0) then
     close(OUTPUT_UNIT)                                                                              ! disable output
@@ -119,14 +139,14 @@ subroutine parallelization_bcast_str(string)
 
   character(len=:), allocatable, intent(inout) :: string
 
-  integer :: strlen, ierr                                                                           ! pI64 for strlen not supported by MPI
+  integer(MPI_INTEGER_KIND) :: strlen, err_MPI
 
 
-  if (worldrank == 0) strlen = len(string)
+  if (worldrank == 0) strlen = len(string,MPI_INTEGER_KIND)
-  call MPI_Bcast(strlen,1,MPI_INTEGER,0,MPI_COMM_WORLD, ierr)
+  call MPI_Bcast(strlen,1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
   if (worldrank /= 0) allocate(character(len=strlen)::string)
 
-  call MPI_Bcast(string,strlen,MPI_CHARACTER,0,MPI_COMM_WORLD, ierr)
+  call MPI_Bcast(string,strlen,MPI_CHARACTER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
 
 
 end subroutine parallelization_bcast_str

src/phase_mechanical_plastic_dislotwin.f90

@@ -17,17 +17,17 @@ submodule(phase:plastic) dislotwin
       p_sb                = 1.0_pReal, &                                                            !< p-exponent in shear band velocity
       q_sb                = 1.0_pReal, &                                                            !< q-exponent in shear band velocity
       i_tw                = 1.0_pReal, &                                                            !< adjustment parameter to calculate MFP for twinning
-      L_tw                = 1.0_pReal, &                                                            !< Length of twin nuclei in Burgers vectors
+      L_tw                = 1.0_pReal, &                                                            !< length of twin nuclei in Burgers vectors: TODO unit should be meters
-      L_tr                = 1.0_pReal, &                                                            !< Length of trans nuclei in Burgers vectors
+      L_tr                = 1.0_pReal, &                                                            !< length of trans nuclei in Burgers vectors: TODO unit should be meters
       x_c_tw              = 1.0_pReal, &                                                            !< critical distance for formation of twin nucleus
       x_c_tr              = 1.0_pReal, &                                                            !< critical distance for formation of trans nucleus
       V_cs                = 1.0_pReal, &                                                            !< cross slip volume
       xi_sb               = 1.0_pReal, &                                                            !< value for shearband resistance
       v_sb                = 1.0_pReal, &                                                            !< value for shearband velocity_0
       E_sb                = 1.0_pReal, &                                                            !< activation energy for shear bands
-      delta_G             = 1.0_pReal, &                                                            !< Free energy difference between austensite and martensite
+      delta_G             = 1.0_pReal, &                                                            !< free energy difference between austensite and martensite
       i_tr                = 1.0_pReal, &                                                            !< adjustment parameter to calculate MFP for transformation
-      h                   = 1.0_pReal, &                                                            !< Stack height of hex nucleus
+      h                   = 1.0_pReal, &                                                            !< stack height of hex nucleus
       T_ref               = T_ROOM, &
       a_cI                = 1.0_pReal, &
       a_cF                = 1.0_pReal
@@ -40,14 +40,13 @@ submodule(phase:plastic) dislotwin
       Q_sl,&                                                                                        !< activation energy for glide [J] for each slip system
       v_0, &                                                                                        !< dislocation velocity prefactor [m/s] for each slip system
       dot_N_0_tw, &                                                                                 !< twin nucleation rate [1/m³s] for each twin system
-      dot_N_0_tr, &                                                                                 !< trans nucleation rate [1/m³s] for each trans system
       t_tw, &                                                                                       !< twin thickness [m] for each twin system
       i_sl, &                                                                                       !< Adj. parameter for distance between 2 forest dislocations for each slip system
       t_tr, &                                                                                       !< martensite lamellar thickness [m] for each trans system
       p, &                                                                                          !< p-exponent in glide velocity
       q, &                                                                                          !< q-exponent in glide velocity
-      r, &                                                                                          !< r-exponent in twin nucleation rate
+      r, &                                                                                          !< exponent in twin nucleation rate
-      s, &                                                                                          !< s-exponent in trans nucleation rate
+      s, &                                                                                          !< exponent in trans nucleation rate
       tau_0, &                                                                                      !< strength due to elements in solid solution
       gamma_char, &                                                                                 !< characteristic shear for twins
       B, &                                                                                          !< drag coefficient
@@ -102,11 +101,7 @@ submodule(phase:plastic) dislotwin
       Lambda_tr, &                                                                                  !< mean free path between 2 obstacles seen by a growing martensite
       tau_pass, &                                                                                   !< threshold stress for slip
       tau_hat_tw, &                                                                                 !< threshold stress for twinning
-      tau_hat_tr, &                                                                                 !< threshold stress for transformation
+      tau_hat_tr                                                                                    !< threshold stress for transformation
-      V_tw, &                                                                                       !< volume of a new twin
-      V_tr, &                                                                                       !< volume of a new martensite disc
-      tau_r_tw, &                                                                                   !< stress to bring partials close together (twin)
-      tau_r_tr                                                                                      !< stress to bring partials close together (trans)
   end type tDislotwinDependentState
 
 !--------------------------------------------------------------------------------------------------
@@ -153,10 +148,10 @@ module function plastic_dislotwin_init() result(myPlasticity)
   print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
 
   print'(/,1x,a)', 'A. Ma and F. Roters, Acta Materialia 52(12):3603–3612, 2004'
-  print'(  1x,a)', 'https://doi.org/10.1016/j.actamat.2004.04.012'//IO_EOL
+  print'(  1x,a)', 'https://doi.org/10.1016/j.actamat.2004.04.012'
 
   print'(/,1x,a)', 'F. Roters et al., Computational Materials Science 39:91–95, 2007'
-  print'(  1x,a)', 'https://doi.org/10.1016/j.commatsci.2006.04.014'//IO_EOL
+  print'(  1x,a)', 'https://doi.org/10.1016/j.commatsci.2006.04.014'
 
   print'(/,1x,a)', 'S.L. Wong et al., Acta Materialia 118:140–151, 2016'
   print'(  1x,a)', 'https://doi.org/10.1016/j.actamat.2016.07.032'
@@ -306,10 +301,10 @@ module function plastic_dislotwin_init() result(myPlasticity)
       prm%b_tr = pl%get_as1dFloat('b_tr')
       prm%b_tr = math_expand(prm%b_tr,prm%N_tr)
 
-      prm%h             = pl%get_asFloat('h',       defaultVal=0.0_pReal) ! ToDo: How to handle that???
+      prm%h             = pl%get_asFloat('h',       defaultVal=0.0_pReal) ! ToDo: This is not optional!
-      prm%i_tr          = pl%get_asFloat('i_tr',    defaultVal=0.0_pReal) ! ToDo: How to handle that???
+      prm%i_tr          = pl%get_asFloat('i_tr',    defaultVal=0.0_pReal) ! ToDo: This is not optional!
       prm%delta_G       = pl%get_asFloat('delta_G')
-      prm%x_c_tr        = pl%get_asFloat('x_c_tr',  defaultVal=0.0_pReal) ! ToDo: How to handle that???
+      prm%x_c_tr        = pl%get_asFloat('x_c_tr',  defaultVal=0.0_pReal) ! ToDo: This is not optional!
       prm%L_tr          = pl%get_asFloat('L_tr')
       prm%a_cI          = pl%get_asFloat('a_cI',    defaultVal=0.0_pReal)
       prm%a_cF          = pl%get_asFloat('a_cF',    defaultVal=0.0_pReal)
@@ -324,10 +319,6 @@ module function plastic_dislotwin_init() result(myPlasticity)
                                                prm%a_cI, &
                                                prm%a_cF)
 
-      if (phase_lattice(ph) /= 'cF') then
-        prm%dot_N_0_tr = pl%get_as1dFloat('dot_N_0_tr')
-        prm%dot_N_0_tr = math_expand(prm%dot_N_0_tr,prm%N_tr)
-      endif
       prm%t_tr = pl%get_as1dFloat('t_tr')
       prm%t_tr = math_expand(prm%t_tr,prm%N_tr)
       prm%s    = pl%get_as1dFloat('p_tr',defaultVal=[0.0_pReal])
@@ -339,11 +330,8 @@ module function plastic_dislotwin_init() result(myPlasticity)
       if (    prm%i_tr          < 0.0_pReal)  extmsg = trim(extmsg)//' i_tr'
       if (any(prm%t_tr          < 0.0_pReal)) extmsg = trim(extmsg)//' t_tr'
       if (any(prm%s             < 0.0_pReal)) extmsg = trim(extmsg)//' p_tr'
-      if (phase_lattice(ph) /= 'cF') then
-        if (any(prm%dot_N_0_tr  < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tr'
-      end if
     else transActive
-      allocate(prm%s,prm%b_tr,prm%t_tr,prm%dot_N_0_tr,source=emptyRealArray)
+      allocate(prm%s,prm%b_tr,prm%t_tr,source=emptyRealArray)
       allocate(prm%h_tr_tr(0,0))
     end if transActive
 
@@ -443,13 +431,9 @@ module function plastic_dislotwin_init() result(myPlasticity)
 
     allocate(dst%Lambda_tw             (prm%sum_N_tw,Nmembers),source=0.0_pReal)
     allocate(dst%tau_hat_tw            (prm%sum_N_tw,Nmembers),source=0.0_pReal)
-    allocate(dst%tau_r_tw              (prm%sum_N_tw,Nmembers),source=0.0_pReal)
-    allocate(dst%V_tw                  (prm%sum_N_tw,Nmembers),source=0.0_pReal)
 
     allocate(dst%Lambda_tr             (prm%sum_N_tr,Nmembers),source=0.0_pReal)
     allocate(dst%tau_hat_tr            (prm%sum_N_tr,Nmembers),source=0.0_pReal)
-    allocate(dst%tau_r_tr              (prm%sum_N_tr,Nmembers),source=0.0_pReal)
-    allocate(dst%V_tr                  (prm%sum_N_tr,Nmembers),source=0.0_pReal)
 
     end associate
 
@@ -656,12 +640,14 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
     dot_gamma_tr
   real(pReal) :: &
     mu, &
-    nu
+    nu, &
+    Gamma
 
   associate(prm => param(ph), stt => state(ph), dot => dotState(ph), dst => dependentState(ph))
 
     mu = elastic_mu(ph,en)
     nu = elastic_nu(ph,en)
+    Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
 
     f_matrix = 1.0_pReal &
              - sum(stt%f_tw(1:prm%sum_N_tw,en)) &
@@ -689,8 +675,7 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
         else
           ! Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
           sigma_cl = dot_product(prm%n0_sl(1:3,i),matmul(Mp,prm%n0_sl(1:3,i)))
-          b_d = merge(24.0_pReal*PI*(1.0_pReal - nu)/(2.0_pReal + nu) &
+          b_d = merge(24.0_pReal*PI*(1.0_pReal - nu)/(2.0_pReal + nu) * Gamma / (mu*prm%b_sl(i)), &
-                        * (prm%Gamma_sf(1) + prm%Gamma_sf(2) * T) / (mu*prm%b_sl(i)), &
                       1.0_pReal, &
                       prm%ExtendedDislocations)
           v_cl = 2.0_pReal*prm%omega*b_d**2*exp(-prm%Q_cl/(K_B*T)) &
@@ -742,8 +727,6 @@ module subroutine dislotwin_dependentState(T,ph,en)
    real(pReal), dimension(param(ph)%sum_N_tr) :: &
     inv_lambda_tr_tr, &                                                                             !< 1/mean free distance between 2 martensite stacks from different systems seen by a growing martensite
     f_over_t_tr
-  real(pReal), dimension(:), allocatable :: &
-    x0
   real(pReal) :: &
     mu, &
     nu
@@ -756,7 +739,7 @@ module subroutine dislotwin_dependentState(T,ph,en)
     sumf_tw = sum(stt%f_tw(1:prm%sum_N_tw,en))
     sumf_tr = sum(stt%f_tr(1:prm%sum_N_tr,en))
 
-    Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * T
+    Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
 
     !* rescaled volume fraction for topology
     f_over_t_tw = stt%f_tw(1:prm%sum_N_tw,en)/prm%t_tw                                              ! this is per system ...
@@ -786,16 +769,6 @@ module subroutine dislotwin_dependentState(T,ph,en)
                          + 3.0_pReal*prm%b_tr*mu/(prm%L_tr*prm%b_tr) &
                          + prm%h*prm%delta_G/(3.0_pReal*prm%b_tr)
 
-    dst%V_tw(:,en) = (PI/4.0_pReal)*prm%t_tw*dst%Lambda_tw(:,en)**2
-    dst%V_tr(:,en) = (PI/4.0_pReal)*prm%t_tr*dst%Lambda_tr(:,en)**2
-
-
-    x0 = mu*prm%b_tw**2/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu)                  ! ToDo: In the paper, this is the Burgers vector for slip
-    dst%tau_r_tw(:,en) = mu*prm%b_tw/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(pi/3.0_pReal)/x0)
-
-    x0 = mu*prm%b_tr**2/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu)                  ! ToDo: In the paper, this is the Burgers vector for slip
-    dst%tau_r_tr(:,en) = mu*prm%b_tr/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tr)+cos(pi/3.0_pReal)/x0)
-
   end associate
 
 end subroutine dislotwin_dependentState
@@ -959,48 +932,68 @@ pure subroutine kinetics_tw(Mp,T,dot_gamma_sl,ph,en,&
   real(pReal), dimension(param(ph)%sum_N_tw), optional, intent(out) :: &
     ddot_gamma_dtau_tw
 
-  real, dimension(param(ph)%sum_N_tw) :: &
+  real :: &
-    tau, &
+    tau, tau_r, &
-    Ndot0, &
+    dot_N_0, &
-    stressRatio_r, &
+    x0, V, &
-    ddot_gamma_dtau
+    Gamma, &
-
+    mu, nu, &
-  integer :: i,s1,s2
+    P_ncs, dP_ncs_dtau, &
+    P, dP_dtau
+  integer, dimension(2) :: &
+    s
+  integer :: i
 
 
   associate(prm => param(ph), stt => state(ph), dst => dependentState(ph))
 
-    do i = 1, prm%sum_N_tw
-      tau(i) = math_tensordot(Mp,prm%P_tw(1:3,1:3,i))
     isFCC: if (prm%fccTwinTransNucleation) then
-        s1=prm%fcc_twinNucleationSlipPair(1,i)
+      mu = elastic_mu(ph,en)
-        s2=prm%fcc_twinNucleationSlipPair(2,i)
+      nu = elastic_nu(ph,en)
-        if (tau(i) < dst%tau_r_tw(i,en)) then                                                       ! ToDo: correct?
+      Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
-          Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+&
+
-                 abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/&
+      do i = 1, prm%sum_N_tw
-                  (prm%L_tw*prm%b_sl(i))*&
+        tau = math_tensordot(Mp,prm%P_tw(1:3,1:3,i))
-                  (1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tw(i,en)-tau(i))))
+        x0 = mu*prm%b_tw(i)**2*(2.0_pReal+nu)/(Gamma*8.0_pReal*PI*(1.0_pReal-nu))                   ! ToDo: In the paper, the Burgers vector for slip is used
+        tau_r = mu*prm%b_tw(i)/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(PI/3.0_pReal)/x0)      ! ToDo: In the paper, the Burgers vector for slip is used
+
+        if (tau > tol_math_check .and. tau < tau_r) then
+          P = exp(-(dst%tau_hat_tw(i,en)/tau)**prm%r(i))
+          dP_dTau = prm%r(i) * (dst%tau_hat_tw(i,en)/tau)**prm%r(i)/tau * P
+
+          s = prm%fcc_twinNucleationSlipPair(1:2,i)
+          dot_N_0 = sum(abs(dot_gamma_sl(s(2:1:-1)))*(stt%rho_mob(s,en)+stt%rho_dip(s,en))) &
+                  / (prm%L_tw*prm%b_sl(i))
+
+          P_ncs = 1.0_pReal-exp(-prm%V_cs/(K_B*T)*(tau_r-tau))
+          dP_ncs_dtau = prm%V_cs / (K_B * T) * (P_ncs - 1.0_pReal)
+
+          V = PI/4.0_pReal*dst%Lambda_tw(i,en)**2*prm%t_tw(i)
+          dot_gamma_tw(i) = V*dot_N_0*P_ncs*P
+          if (present(ddot_gamma_dtau_tw)) &
+            ddot_gamma_dtau_tw(i) = V*dot_N_0*(P*dP_ncs_dtau + P_ncs*dP_dtau)
         else
-          Ndot0=0.0_pReal
+          dot_gamma_tw(i) = 0.0_pReal
+          if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw(i) = 0.0_pReal
         end if
-      else isFCC
-        Ndot0=prm%dot_N_0_tw(i)
-      end if isFCC
       end do
 
-    significantStress: where(tau > tol_math_check)
+    else isFCC
-      StressRatio_r   = (dst%tau_hat_tw(:,en)/tau)**prm%r
+      do i = 1, prm%sum_N_tw
-      dot_gamma_tw    = prm%gamma_char * dst%V_tw(:,en) * Ndot0*exp(-StressRatio_r)
+        error stop 'not implemented'
-      ddot_gamma_dtau = (dot_gamma_tw*prm%r/tau)*StressRatio_r
+        tau = math_tensordot(Mp,prm%P_tw(1:3,1:3,i))
-    else where significantStress
+        if (tau > tol_math_check) then
-      dot_gamma_tw    = 0.0_pReal
+          dot_gamma_tw(i) = 0.0_pReal
-      ddot_gamma_dtau = 0.0_pReal
+          if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw(i) = 0.0_pReal
-    end where significantStress
+        else
+          dot_gamma_tw(i) = 0.0_pReal
+          if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw(i) = 0.0_pReal
+        end if
+      end do
+    end if isFCC
 
   end associate
 
-  if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw = ddot_gamma_dtau
-
 end subroutine kinetics_tw
 
 
@@ -1029,47 +1022,53 @@ pure subroutine kinetics_tr(Mp,T,dot_gamma_sl,ph,en,&
   real(pReal), dimension(param(ph)%sum_N_tr), optional, intent(out) :: &
     ddot_gamma_dtau_tr
 
-  real, dimension(param(ph)%sum_N_tr) :: &
+  real :: &
-    tau, &
+    tau, tau_r, &
-    Ndot0, &
+    dot_N_0, &
-    stressRatio_s, &
+    x0, V, &
-    ddot_gamma_dtau
+    Gamma, &
-  integer :: i,s1,s2
+    mu, nu, &
+    P_ncs, dP_ncs_dtau, &
+    P, dP_dtau
+  integer, dimension(2) :: &
+    s
+  integer :: i
 
 
   associate(prm => param(ph), stt => state(ph), dst => dependentState(ph))
 
+    mu = elastic_mu(ph,en)
+    nu = elastic_nu(ph,en)
+    Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
+
     do i = 1, prm%sum_N_tr
-      tau(i) = math_tensordot(Mp,prm%P_tr(1:3,1:3,i))
+      tau = math_tensordot(Mp,prm%P_tr(1:3,1:3,i))
-      isFCC: if (prm%fccTwinTransNucleation) then
+      x0 = mu*prm%b_tr(i)**2*(2.0_pReal+nu)/(Gamma*8.0_pReal*PI*(1.0_pReal-nu))                     ! ToDo: In the paper, the Burgers vector for slip is used
-        s1=prm%fcc_twinNucleationSlipPair(1,i)
+      tau_r = mu*prm%b_tr(i)/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tr)+cos(PI/3.0_pReal)/x0)        ! ToDo: In the paper, the Burgers vector for slip is used
-        s2=prm%fcc_twinNucleationSlipPair(2,i)
+
-        if (tau(i) < dst%tau_r_tr(i,en)) then                                                       ! ToDo: correct?
+      if (tau > tol_math_check .and. tau < tau_r) then
-          Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+&
+        P = exp(-(dst%tau_hat_tr(i,en)/tau)**prm%s(i))
-                 abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/&
+        dP_dTau = prm%s(i) * (dst%tau_hat_tr(i,en)/tau)**prm%s(i)/tau * P
-                  (prm%L_tr*prm%b_sl(i))*&
+
-                  (1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tr(i,en)-tau(i))))
+        s = prm%fcc_twinNucleationSlipPair(1:2,i)
+        dot_N_0 = sum(abs(dot_gamma_sl(s(2:1:-1)))*(stt%rho_mob(s,en)+stt%rho_dip(s,en))) &
+                / (prm%L_tr*prm%b_sl(i))
+
+        P_ncs = 1.0_pReal-exp(-prm%V_cs/(K_B*T)*(tau_r-tau))
+        dP_ncs_dtau = prm%V_cs / (K_B * T) * (P_ncs - 1.0_pReal)
+        
+        V = PI/4.0_pReal*dst%Lambda_tr(i,en)**2*prm%t_tr(i)
+        dot_gamma_tr(i) = V*dot_N_0*P_ncs*P
+        if (present(ddot_gamma_dtau_tr)) &
+          ddot_gamma_dtau_tr(i) = V*dot_N_0*(P*dP_ncs_dtau + P_ncs*dP_dtau)
       else
-          Ndot0=0.0_pReal
+        dot_gamma_tr(i) = 0.0_pReal
+        if (present(ddot_gamma_dtau_tr)) ddot_gamma_dtau_tr(i) = 0.0_pReal
       end if
-      else isFCC
-        Ndot0=prm%dot_N_0_tr(i)
-      end if isFCC
     end do
 
-    significantStress: where(tau > tol_math_check)
-      StressRatio_s   = (dst%tau_hat_tr(:,en)/tau)**prm%s
-      dot_gamma_tr    = dst%V_tr(:,en) * Ndot0*exp(-StressRatio_s)
-      ddot_gamma_dtau = (dot_gamma_tr*prm%s/tau)*StressRatio_s
-    else where significantStress
-      dot_gamma_tr  = 0.0_pReal
-      ddot_gamma_dtau = 0.0_pReal
-    end where significantStress
-
   end associate
 
-  if (present(ddot_gamma_dtau_tr)) ddot_gamma_dtau_tr = ddot_gamma_dtau
-
 end subroutine kinetics_tr
 
 end submodule dislotwin

src/phase_mechanical_plastic_nonlocal.f90

@@ -203,7 +203,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
   print'(/,a,i0)', ' # phases: ',Ninstances; flush(IO_STDOUT)
 
   print'(/,1x,a)', 'C. Reuber et al., Acta Materialia 71:333–348, 2014'
-  print'(  1x,a)', 'https://doi.org/10.1016/j.actamat.2014.03.012'//IO_EOL
+  print'(  1x,a)', 'https://doi.org/10.1016/j.actamat.2014.03.012'
 
   print'(/,1x,a)', 'C. Kords, Dissertation RWTH Aachen, 2014'
   print'(  1x,a)', 'http://publications.rwth-aachen.de/record/229993'
@@ -1570,7 +1570,6 @@ subroutine stateInit(ini,phase,Nentries)
     upto, &
     s
   real(pReal), dimension(2) :: &
-    noise, &
     rnd
   real(pReal) :: &
     meanDensity, &

src/prec.f90

@@ -10,6 +10,11 @@ module prec
   use, intrinsic :: IEEE_arithmetic
   use, intrinsic :: ISO_C_binding
 
+#ifdef PETSC
+#include <petsc/finclude/petscsys.h>
+  use PETScSys
+#endif
+
   implicit none
   public
 
@@ -17,13 +22,12 @@ module prec
   integer,     parameter :: pReal      = IEEE_selected_real_kind(15,307)                            !< number with 15 significant digits, up to 1e+-307 (typically 64 bit)
   integer,     parameter :: pI32       = selected_int_kind(9)                                       !< number with at least up to +-1e9 (typically 32 bit)
   integer,     parameter :: pI64       = selected_int_kind(18)                                      !< number with at least up to +-1e18 (typically 64 bit)
-#if(INT==8)
+#ifdef PETSC
-  integer,     parameter :: pInt       = pI64
+  PetscInt,    private   :: dummy
-#else
+  integer,     parameter :: pPETSCINT  = kind(dummy)
-  integer,     parameter :: pInt       = pI32
 #endif
-  integer,     parameter :: pStringLen = 256                                                        !< default string length
+  integer,     parameter :: pSTRINGLEN = 256                                                        !< default string length
-  integer,     parameter :: pPathLen   = 4096                                                       !< maximum length of a path name on linux
+  integer,     parameter :: pPATHLEN   = 4096                                                       !< maximum length of a path name on linux
 
   real(pReal), parameter :: tol_math_check = 1.0e-8_pReal                                           !< tolerance for internal math self-checks (rotation)
 
@@ -268,7 +272,7 @@ subroutine selfTest
 
   integer, allocatable, dimension(:) :: realloc_lhs_test
   real(pReal),   dimension(1) :: f
-  integer(pInt), dimension(1) :: i
+  integer(pI64), dimension(1) :: i
   real(pReal),   dimension(2) :: r
 
 
@@ -289,11 +293,11 @@ subroutine selfTest
   f = real(prec_bytesToC_DOUBLE(int([0,0,0,-32,+119,+65,+115,65],C_SIGNED_CHAR)),pReal)
   if (dNeq(f(1),20191102.0_pReal,0.0_pReal)) error stop 'prec_bytesToC_DOUBLE'
 
-  i = int(prec_bytesToC_INT32_T(int([+126,+23,+52,+1],C_SIGNED_CHAR)),pInt)
+  i = int(prec_bytesToC_INT32_T(int([+126,+23,+52,+1],C_SIGNED_CHAR)),pI64)
-  if (i(1) /= 20191102_pInt)                 error stop 'prec_bytesToC_INT32_T'
+  if (i(1) /= 20191102_pI64)                 error stop 'prec_bytesToC_INT32_T'
 
-  i = int(prec_bytesToC_INT64_T(int([+126,+23,+52,+1,0,0,0,0],C_SIGNED_CHAR)),pInt)
+  i = int(prec_bytesToC_INT64_T(int([+126,+23,+52,+1,0,0,0,0],C_SIGNED_CHAR)),pI64)
-  if (i(1) /= 20191102_pInt)                 error stop 'prec_bytesToC_INT64_T'
+  if (i(1) /= 20191102_pI64)                 error stop 'prec_bytesToC_INT64_T'
 
 end subroutine selfTest
 

src/quit.f90

@@ -15,20 +15,23 @@ subroutine quit(stop_id)
   implicit none
   integer, intent(in) :: stop_id
   integer, dimension(8) :: dateAndTime
-  integer :: error
+  integer :: err_HDF5
-  PetscErrorCode :: ierr = 0
+  integer(MPI_INTEGER_KIND) :: err_MPI
+  PetscErrorCode :: err_PETSc
  
-  call h5open_f(error)
+  call h5open_f(err_HDF5)
-  if (error /= 0) write(6,'(a,i5)') ' Error in h5open_f ',error                                     ! prevents error if not opened yet
+  if (err_HDF5 /= 0_MPI_INTEGER_KIND) write(6,'(a,i5)') ' Error in h5open_f ',err_HDF5                               ! prevents error if not opened yet
-  call h5close_f(error)
+  call h5close_f(err_HDF5)
-  if (error /= 0) write(6,'(a,i5)') ' Error in h5close_f ',error
+  if (err_HDF5 /= 0_MPI_INTEGER_KIND) write(6,'(a,i5)') ' Error in h5close_f ',err_HDF5
  
-  call PetscFinalize(ierr)
+  call PetscFinalize(err_PETSc)
-  CHKERRQ(ierr)
+  CHKERRQ(err_PETSc)
  
 #ifdef _OPENMP
-  call MPI_finalize(error)
+  call MPI_finalize(err_MPI)
-  if (error /= 0) write(6,'(a,i5)') ' Error in MPI_finalize',error
+  if (err_MPI /= 0_MPI_INTEGER_KIND) write(6,'(a,i5)') ' Error in MPI_finalize',err_MPI
+#else
+  err_MPI = 0_MPI_INTEGER_KIND
 #endif
   
   call date_and_time(values = dateAndTime)
@@ -40,7 +43,10 @@ subroutine quit(stop_id)
                                                         dateAndTime(6),':',&
                                                         dateAndTime(7)
  
-  if (stop_id == 0 .and. ierr == 0 .and. error == 0) stop 0                                         ! normal termination
+  if (stop_id == 0 .and. &
+      err_HDF5 == 0 .and. &
+      err_MPI == 0_MPI_INTEGER_KIND .and. &
+      err_PETSC == 0) stop 0                                                                        ! normal termination
   stop 1                                                                                            ! error (message from IO_error)
 
 end subroutine quit

src/results.f90

@@ -497,9 +497,9 @@ subroutine results_mapping_phase(ID,entry,label)
   integer,          dimension(:,:), intent(in) :: entry                                             !< phase entry at (co,ce)
   character(len=*), dimension(:),   intent(in) :: label                                             !< label of each phase section
 
-  integer, dimension(size(entry,1),size(entry,2)) :: &
+  integer(pI64), dimension(size(entry,1),size(entry,2)) :: &
     entryGlobal
-  integer, dimension(size(label),0:worldsize-1) :: entryOffset                                      !< offset in entry counting per process
+  integer(pI64), dimension(size(label),0:worldsize-1) :: entryOffset                                !< offset in entry counting per process
   integer, dimension(0:worldsize-1) :: writeSize                                                    !< amount of data written per process
   integer(HSIZE_T), dimension(2) :: &
     myShape, &                                                                                      !< shape of the dataset (this process)
@@ -507,6 +507,7 @@ subroutine results_mapping_phase(ID,entry,label)
     totalShape                                                                                      !< shape of the dataset (all processes)
 
   integer(HID_T) :: &
+    pI64_t, &                                                                                       !< HDF5 type for pI64 (8 bit integer)
     loc_id, &                                                                                       !< identifier of group in file
     dtype_id, &                                                                                     !< identifier of compound data type
     label_id, &                                                                                     !< identifier of label (string) in compound data type
@@ -518,7 +519,8 @@ subroutine results_mapping_phase(ID,entry,label)
     dt_id
 
   integer(SIZE_T) :: type_size_string, type_size_int
-  integer         :: hdferr, ierr, ce, co
+  integer         :: hdferr, ce, co
+  integer(MPI_INTEGER_KIND) :: err_MPI
 
 
   writeSize = 0
@@ -528,28 +530,28 @@ subroutine results_mapping_phase(ID,entry,label)
   if(hdferr < 0) error stop 'HDF5 error'
 
 #ifndef PETSC
-  entryGlobal = entry -1                                                                            ! 0-based
+  entryGlobal = int(entry -1,pI64)                                                                  ! 0-based
 #else
 !--------------------------------------------------------------------------------------------------
 ! MPI settings and communication
   call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
-  call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)          ! get output at each process
+  call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)   ! get output at each process
-  if(ierr /= 0) error stop 'MPI error'
+  if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
-  entryOffset = 0
+  entryOffset = 0_pI64
   do co = 1, size(ID,1)
     do ce = 1, size(ID,2)
-      entryOffset(ID(co,ce),worldrank) = entryOffset(ID(co,ce),worldrank) +1
+      entryOffset(ID(co,ce),worldrank) = entryOffset(ID(co,ce),worldrank) +1_pI64
     end do
   end do
-  call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)! get offset at each process
+  call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INTEGER8,MPI_SUM,MPI_COMM_WORLD,err_MPI)! get offset at each process
-  if(ierr /= 0) error stop 'MPI error'
+  if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
   do co = 1, size(ID,1)
     do ce = 1, size(ID,2)
-      entryGlobal(co,ce) = entry(co,ce) -1 + entryOffset(ID(co,ce),worldrank)
+      entryGlobal(co,ce) = int(entry(co,ce),pI64) -1_pI64 + entryOffset(ID(co,ce),worldrank)
     end do
   end do
 #endif
@@ -567,14 +569,15 @@ subroutine results_mapping_phase(ID,entry,label)
   call h5tget_size_f(dt_id, type_size_string, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tget_size_f(H5T_NATIVE_INTEGER, type_size_int, hdferr)
+  pI64_t = h5kind_to_type(kind(entryGlobal),H5_INTEGER_KIND)
+  call h5tget_size_f(pI64_t, type_size_int, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
   call h5tcreate_f(H5T_COMPOUND_F, type_size_string + type_size_int, dtype_id, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
   call h5tinsert_f(dtype_id, 'label', 0_SIZE_T, dt_id,hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
-  call h5tinsert_f(dtype_id, 'entry', type_size_string, H5T_NATIVE_INTEGER, hdferr)
+  call h5tinsert_f(dtype_id, 'entry', type_size_string, pI64_t, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
@@ -586,7 +589,7 @@ subroutine results_mapping_phase(ID,entry,label)
 
   call h5tcreate_f(H5T_COMPOUND_F, type_size_int, entry_id, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
-  call h5tinsert_f(entry_id, 'entry', 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
+  call h5tinsert_f(entry_id, 'entry', 0_SIZE_T, pI64_t, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
   call h5tclose_f(dt_id, hdferr)
@@ -650,9 +653,9 @@ subroutine results_mapping_homogenization(ID,entry,label)
   integer,          dimension(:), intent(in) :: entry                                               !< homogenization entry at (ce)
   character(len=*), dimension(:), intent(in) :: label                                               !< label of each homogenization section
 
-  integer, dimension(size(entry,1)) :: &
+  integer(pI64), dimension(size(entry,1)) :: &
     entryGlobal
-  integer, dimension(size(label),0:worldsize-1) :: entryOffset                                      !< offset in entry counting per process
+  integer(pI64), dimension(size(label),0:worldsize-1) :: entryOffset                                !< offset in entry counting per process
   integer, dimension(0:worldsize-1) :: writeSize                                                    !< amount of data written per process
   integer(HSIZE_T), dimension(1) :: &
     myShape, &                                                                                      !< shape of the dataset (this process)
@@ -660,6 +663,7 @@ subroutine results_mapping_homogenization(ID,entry,label)
     totalShape                                                                                      !< shape of the dataset (all processes)
 
   integer(HID_T) :: &
+    pI64_t, &                                                                                       !< HDF5 type for pI64 (8 bit integer)
     loc_id, &                                                                                       !< identifier of group in file
     dtype_id, &                                                                                     !< identifier of compound data type
     label_id, &                                                                                     !< identifier of label (string) in compound data type
@@ -671,7 +675,8 @@ subroutine results_mapping_homogenization(ID,entry,label)
     dt_id
 
   integer(SIZE_T) :: type_size_string, type_size_int
-  integer         :: hdferr, ierr, ce
+  integer         :: hdferr, ce
+  integer(MPI_INTEGER_KIND) :: err_MPI
 
 
   writeSize = 0
@@ -681,25 +686,25 @@ subroutine results_mapping_homogenization(ID,entry,label)
   if(hdferr < 0) error stop 'HDF5 error'
 
 #ifndef PETSC
-  entryGlobal = entry -1                                                                            ! 0-based
+  entryGlobal = int(entry -1,pI64)                                                                  ! 0-based
 #else
 !--------------------------------------------------------------------------------------------------
 ! MPI settings and communication
   call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
-  call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)          ! get output at each process
+  call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)   ! get output at each process
-  if(ierr /= 0) error stop 'MPI error'
+  if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
 
-  entryOffset = 0
+  entryOffset = 0_pI64
   do ce = 1, size(ID,1)
-    entryOffset(ID(ce),worldrank) = entryOffset(ID(ce),worldrank) +1
+    entryOffset(ID(ce),worldrank) = entryOffset(ID(ce),worldrank) +1_pI64
   end do
-  call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)! get offset at each process
+  call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INTEGER8,MPI_SUM,MPI_COMM_WORLD,err_MPI)! get offset at each process
-  if(ierr /= 0) error stop 'MPI error'
+  if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
   entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
   do ce = 1, size(ID,1)
-    entryGlobal(ce) = entry(ce) -1 + entryOffset(ID(ce),worldrank)
+    entryGlobal(ce) = int(entry(ce),pI64) -1_pI64 + entryOffset(ID(ce),worldrank)
   end do
 #endif
 
@@ -716,14 +721,15 @@ subroutine results_mapping_homogenization(ID,entry,label)
   call h5tget_size_f(dt_id, type_size_string, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tget_size_f(H5T_NATIVE_INTEGER, type_size_int, hdferr)
+  pI64_t = h5kind_to_type(kind(entryGlobal),H5_INTEGER_KIND)
+  call h5tget_size_f(pI64_t, type_size_int, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
   call h5tcreate_f(H5T_COMPOUND_F, type_size_string + type_size_int, dtype_id, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
   call h5tinsert_f(dtype_id, 'label', 0_SIZE_T, dt_id,hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
-  call h5tinsert_f(dtype_id, 'entry', type_size_string, H5T_NATIVE_INTEGER, hdferr)
+  call h5tinsert_f(dtype_id, 'entry', type_size_string, pI64_t, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
@@ -735,7 +741,7 @@ subroutine results_mapping_homogenization(ID,entry,label)
 
   call h5tcreate_f(H5T_COMPOUND_F, type_size_int, entry_id, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
-  call h5tinsert_f(entry_id, 'entry', 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
+  call h5tinsert_f(entry_id, 'entry', 0_SIZE_T, pI64_t, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
 
   call h5tclose_f(dt_id, hdferr)