Merge branch 'development' of git.damask.mpie.de:damask/DAMASK into typehints_table
This commit is contained in:
Daniel Otto de Mentock
commit
4d3e0e6a51
|
|
@ -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 ${CI_COMMIT_SHA}
|
||||
- export VERSION=$(git describe)
|
||||
- git pull
|
||||
- export VERSION=$(git describe ${CI_COMMIT_SHA})
|
||||
- echo ${VERSION} > python/damask/VERSION
|
||||
- git add python/damask/VERSION
|
||||
- git commit -m "[skip ci] updated version information after successful test of $VERSION"
|
||||
- export UPDATEDREV=$(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
|
||||
- git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
|
||||
- if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
|
||||
only:
|
||||
- development
|
||||
|
|
|
|||
|
|
@ -12,17 +12,15 @@
|
|||
|
||||
# AEM
|
||||
if test "$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=" $PROFILE -pg"
|
||||
fi
|
||||
|
|
|
|||
|
|
@ -12,17 +12,15 @@
|
|||
|
||||
# AEM
|
||||
if test "$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=" $PROFILE -pg"
|
||||
fi
|
||||
|
|
|
|||
|
|
@ -12,17 +12,15 @@
|
|||
# AEM
|
||||
if test "$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
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
v3.0.0-alpha5-375-g76fe2d2b3
|
||||
v3.0.0-alpha5-389-ga000e477c
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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,
|
||||
high: ArrayLike,
|
||||
def from_range(low: FloatSequence,
|
||||
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.
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
Coordinates of grid origin in meter.
|
||||
comments : list of str, optional
|
||||
origin : sequence of float, len (3), optional
|
||||
Coordinates of grid origin in meter. Defaults to [0.0,0.0,0.0].
|
||||
comments : (list of) str, optional
|
||||
Comments, e.g. history of operations.
|
||||
|
||||
"""
|
||||
self.material = material
|
||||
self.size = size
|
||||
self.origin = origin
|
||||
self.comments = comments
|
||||
self.size = size # type: ignore
|
||||
self.origin = origin # type: ignore
|
||||
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 = int(header_length)
|
||||
header_length_,keyword = f.readline().split()[:2]
|
||||
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])
|
||||
if items[1].lower() == 'of':
|
||||
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: items = list(map(float,items))
|
||||
material[i:i+len(items)] = items
|
||||
else: material_entry = list(map(float, items))
|
||||
else: material_entry = list(map(float, 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,
|
||||
feature_IDs=None,cell_data=None,
|
||||
phases='Phases',Euler_angles='EulerAngles',
|
||||
base_group=None):
|
||||
def load_DREAM3D(fname: Union[str, Path],
|
||||
feature_IDs: str = None, cell_data: str = None,
|
||||
phases: str = 'Phases', Euler_angles: str = 'EulerAngles',
|
||||
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),
|
||||
... 'Gyroid')
|
||||
cells a b c: 64 x 64 x 64
|
||||
size x y z: 1.0 x 1.0 x 1.0
|
||||
origin x y z: 0.0 0.0 0.0
|
||||
>>> damask.Grid.from_minimal_surface([64]*3,np.ones(3)*1.e-4,'Gyroid')
|
||||
cells : 64 x 64 x 64
|
||||
size : 0.0001 x 0.0001 x 0.0001 / m³
|
||||
origin: 0.0 0.0 0.0 / m
|
||||
# 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
|
||||
size x y z: 1.0 x 1.0 x 1.0
|
||||
origin x y z: 0.0 0.0 0.0
|
||||
cells : 80 x 80 x 80
|
||||
size : 0.0005 x 0.0005 x 0.0005 / m³
|
||||
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,
|
||||
fill=None,R=Rotation(),inverse=False,periodic=True):
|
||||
def add_primitive(self,
|
||||
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 (diameter/side length) of the primitive. If given as
|
||||
integers, cell centers are addressed.
|
||||
If given as floats, coordinates are addressed.
|
||||
center : int or float numpy.ndarray of shape (3)
|
||||
Center of the primitive. If given as integers, cell centers are addressed.
|
||||
If given as floats, coordinates in space are addressed.
|
||||
exponent : numpy.ndarray of shape (3) or float
|
||||
dimension : sequence of int or float, len (3)
|
||||
Dimension (diameter/side length) of the primitive.
|
||||
If given as integers, cell centers are addressed.
|
||||
If given as floats, physical coordinates are addressed.
|
||||
center : sequence of int or float, len (3)
|
||||
Center of the primitive.
|
||||
If given as integers, cell centers are addressed.
|
||||
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
|
||||
size x y z: 0.0001 x 0.0001 x 0.0001
|
||||
origin x y z: 0.0 0.0 0.0
|
||||
cells : 64 x 64 x 64
|
||||
size : 0.0001 x 0.0001 x 0.0001 / m³
|
||||
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
|
||||
size x y z: 0.0001 x 0.0001 x 0.0001
|
||||
origin x y z: 0.0 0.0 0.0
|
||||
cells : 64 x 64 x 64
|
||||
size : 0.0001 x 0.0001 x 0.0001 / m³
|
||||
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
|
||||
size x y z: 0.0002 x 0.0002 x 0.0001
|
||||
origin x y z: 0.0 0.0 0.0
|
||||
cells : 64 x 64 x 32
|
||||
size : 0.0002 x 0.0002 x 0.0001 / m³
|
||||
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
|
||||
size x y z: 0.0001 x 0.0001 x 0.0001
|
||||
origin x y z: 0.0 0.0 0.0
|
||||
cells : 64 x 64 x 64
|
||||
size : 0.0001 x 0.0001 x 0.0001 / m³
|
||||
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))
|
||||
cells a b c: 33 x 32 x 16
|
||||
size x y z: 0.0001 x 0.0001 x 5e-05
|
||||
origin x y z: 0.0 0.0 0.0
|
||||
>>> g.canvas([32,32,16])
|
||||
cells : 33 x 32 x 16
|
||||
size : 0.0001 x 0.0001 x 5e-05 / m³
|
||||
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))
|
||||
UR = np.clip( offset+cells, 0,np.minimum(self.cells, 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))
|
||||
LL = np.clip( offset_, 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_))
|
||||
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
|
||||
|
|
@ -1025,7 +1067,7 @@ class Grid:
|
|||
Updated grid-based geometry.
|
||||
|
||||
"""
|
||||
def mp(entry,mapper):
|
||||
def mp(entry, mapper):
|
||||
return mapper[entry] if entry in mapper else entry
|
||||
|
||||
mp = np.vectorize(mp)
|
||||
|
|
@ -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'.
|
||||
|
||||
|
|
|
|||
|
|
@ -393,8 +393,8 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
Returns
|
||||
-------
|
||||
in : numpy.ndarray of quaternion.shape
|
||||
Boolean array indicating whether Rodrigues-Frank vector falls into fundamental zone.
|
||||
in : numpy.ndarray of bool, quaternion.shape
|
||||
Whether Rodrigues-Frank vector falls into fundamental zone.
|
||||
|
||||
Notes
|
||||
-----
|
||||
|
|
@ -437,8 +437,8 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
Returns
|
||||
-------
|
||||
in : numpy.ndarray of quaternion.shape
|
||||
Boolean array indicating whether Rodrigues-Frank vector falls into disorientation FZ.
|
||||
in : numpy.ndarray of bool, quaternion.shape
|
||||
Whether Rodrigues-Frank vector falls into disorientation FZ.
|
||||
|
||||
References
|
||||
----------
|
||||
|
|
@ -651,8 +651,8 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
Returns
|
||||
-------
|
||||
in : numpy.ndarray of shape (...)
|
||||
Boolean array indicating whether vector falls into SST.
|
||||
in : numpy.ndarray, shape (...)
|
||||
Whether vector falls into SST.
|
||||
|
||||
"""
|
||||
if not isinstance(vector,np.ndarray) or vector.shape[-1] != 3:
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
|
|
|||
|
|
@ -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]
|
||||
|
|
@ -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,
|
||||
or vtk.vtkPolyData.
|
||||
Valid types are vtk.vtkImageData, vtk.vtkUnstructuredGrid,
|
||||
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.
|
||||
|
||||
|
|
|
|||
|
|
@ -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 fieldin Fourier space.
|
||||
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]],
|
||||
size: _np.ndarray,
|
||||
origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
|
||||
def coordinates0_point(cells: _IntSequence,
|
||||
size: _FloatSequence,
|
||||
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
|
||||
end = origin + size - size/_np.array(cells)*.5
|
||||
size_ = _np.array(size,float)
|
||||
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)
|
||||
Undeformed cell coordinates.
|
||||
coordinates0 : numpy.ndarray, shape (:,3)
|
||||
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]],
|
||||
size: _np.ndarray,
|
||||
origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
|
||||
def coordinates0_node(cells: _IntSequence,
|
||||
size: _FloatSequence,
|
||||
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.
|
||||
|
||||
"""
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
||||
|
|
|
|||
|
|
@ -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,
|
||||
invert: bool = False, average: bool = False, periodic: bool = True) -> Tuple[_np.ndarray, _np.ndarray]:
|
||||
def from_grid(grid, selection: _IntSequence = None, invert_selection: bool = False,
|
||||
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:
|
||||
|
|
|
|||
|
|
@ -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))
|
||||
modified = default.canvas(cells + grid_add)
|
||||
cells_add = np.random.randint(0,30,(3))
|
||||
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)))])
|
||||
|
|
|
|||
|
|
@ -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()
|
||||
|
|
|
|||
|
|
@ -32,18 +32,18 @@ module CPFEM
|
|||
real(pReal), dimension (:,:,:,:), allocatable, private :: &
|
||||
CPFEM_dcsdE_knownGood !< known good tangent
|
||||
|
||||
integer(pInt), public :: &
|
||||
cycleCounter = 0_pInt !< needs description
|
||||
integer, public :: &
|
||||
cycleCounter = 0 !< needs description
|
||||
|
||||
integer(pInt), parameter, public :: &
|
||||
CPFEM_CALCRESULTS = 2_pInt**0_pInt, &
|
||||
CPFEM_AGERESULTS = 2_pInt**1_pInt, &
|
||||
CPFEM_BACKUPJACOBIAN = 2_pInt**2_pInt, &
|
||||
CPFEM_RESTOREJACOBIAN = 2_pInt**3_pInt
|
||||
integer, parameter, public :: &
|
||||
CPFEM_CALCRESULTS = 2**0, &
|
||||
CPFEM_AGERESULTS = 2**1, &
|
||||
CPFEM_BACKUPJACOBIAN = 2**2, &
|
||||
CPFEM_RESTOREJACOBIAN = 2**3
|
||||
|
||||
type, private :: tNumerics
|
||||
integer :: &
|
||||
iJacoStiffness !< frequency of stiffness update
|
||||
iJacoStiffness !< frequency of stiffness update
|
||||
end type tNumerics
|
||||
|
||||
type(tNumerics), private :: num
|
||||
|
|
@ -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)
|
||||
|
|
@ -264,8 +264,8 @@ end subroutine CPFEM_forward
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine CPFEM_results(inc,time)
|
||||
|
||||
integer(pInt), intent(in) :: inc
|
||||
real(pReal), intent(in) :: time
|
||||
integer, intent(in) :: inc
|
||||
real(pReal), intent(in) :: time
|
||||
|
||||
call results_openJobFile
|
||||
call results_addIncrement(inc,time)
|
||||
|
|
|
|||
|
|
@ -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 :: &
|
||||
theInc = -1_pInt, & !< needs description
|
||||
lastLovl = 0_pInt !< lovl in previous call to marc hypela2
|
||||
integer, save :: &
|
||||
theInc = -1, & !< needs description
|
||||
lastLovl = 0 !< lovl in previous call to marc hypela2
|
||||
real(pReal), save :: &
|
||||
theTime = 0.0_pReal, & !< needs description
|
||||
theDelta = 0.0_pReal
|
||||
|
|
|
|||
|
|
@ -1857,13 +1857,13 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
|
|||
localShape
|
||||
integer(HSIZE_T), intent(out), dimension(size(localShape,1)):: &
|
||||
myStart, &
|
||||
globalShape !< shape of the dataset (all processes)
|
||||
globalShape !< shape of the dataset (all processes)
|
||||
integer(HID_T), intent(out) :: dset_id, filespace_id, memspace_id, plist_id, aplist_id
|
||||
|
||||
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
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
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 (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
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
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 (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
end if
|
||||
#endif
|
||||
myStart = int(0,HSIZE_T)
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(interface_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(interface_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(interface_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (signal) exit loadCaseLooping
|
||||
endif skipping
|
||||
|
||||
|
|
|
|||
|
|
@ -27,14 +27,14 @@ module discretization_grid
|
|||
private
|
||||
|
||||
integer, dimension(3), public, protected :: &
|
||||
grid !< (global) grid
|
||||
grid !< (global) grid
|
||||
integer, public, protected :: &
|
||||
grid3, & !< (local) grid in 3rd direction
|
||||
grid3, & !< (local) grid in 3rd direction
|
||||
grid3Offset !< (local) grid offset in 3rd direction
|
||||
real(pReal), dimension(3), public, protected :: &
|
||||
geomSize !< (global) physical size
|
||||
geomSize !< (global) physical size
|
||||
real(pReal), public, protected :: &
|
||||
size3, & !< (local) size in 3rd direction
|
||||
size3, & !< (local) size in 3rd direction
|
||||
size3offset !< (local) size offset in 3rd direction
|
||||
|
||||
public :: &
|
||||
|
|
@ -62,8 +62,8 @@ subroutine discretization_grid_init(restart)
|
|||
|
||||
integer :: &
|
||||
j, &
|
||||
debug_element, debug_ip, &
|
||||
ierr
|
||||
debug_element, debug_ip
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Bcast(grid,3_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'
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Bcast(origin,3,MPI_DOUBLE,0,MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Bcast(geomSize,3_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call MPI_Bcast(origin,3_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Gather(product(myGrid), 1,MPI_INTEGER,sendcounts,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Gather(product(grid(1:2))*grid3Offset, 1_MPI_INTEGER_KIND,MPI_INTEGER,displs,&
|
||||
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'
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Scatterv(materialAt_global,sendcounts,displs,MPI_INTEGER,materialAt,size(materialAt),&
|
||||
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
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
|
||||
CHKERRQ(ierr)
|
||||
&-damage_snes_ksp_ew -damage_ksp_type fgmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
call SNESCreate(PETSC_COMM_WORLD,damage_snes,ierr); CHKERRQ(ierr)
|
||||
call SNESSetOptionsPrefix(damage_snes,'damage_',ierr);CHKERRQ(ierr)
|
||||
localK = 0
|
||||
localK(worldrank) = grid3
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
|
||||
call SNESCreate(PETSC_COMM_WORLD,damage_snes,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(damage_snes,'damage_',err_PETSc);CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(grid3,pPetscInt)
|
||||
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
|
||||
1, 1, worldsize, &
|
||||
1, 0, & ! #dof (damage phase field), ghost boundary width (domain overlap)
|
||||
[grid(1)],[grid(2)],localK, & ! local grid
|
||||
damage_grid,ierr) ! handle, error
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetDM(damage_snes,damage_grid,ierr); CHKERRQ(ierr) ! connect snes to da
|
||||
call DMsetFromOptions(damage_grid,ierr); CHKERRQ(ierr)
|
||||
call DMsetUp(damage_grid,ierr); CHKERRQ(ierr)
|
||||
call DMCreateGlobalVector(damage_grid,solution_vec,ierr); CHKERRQ(ierr) ! 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
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetFromOptions(damage_snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
|
||||
call SNESGetType(damage_snes,snes_type,ierr); CHKERRQ(ierr)
|
||||
int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
1_pPetscInt, 0_pPetscInt, & ! #dof (phi, scalar), ghost boundary width (domain overlap)
|
||||
[int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
|
||||
damage_grid,err_PETSc) ! handle, error
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(damage_snes,damage_grid,err_PETSc); CHKERRQ(err_PETSc) ! connect snes to da
|
||||
call DMsetFromOptions(damage_grid,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMsetUp(damage_grid,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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,err_PETSc) ! residual vector of same shape as solution vector
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetFromOptions(damage_snes,err_PETSc); CHKERRQ(err_PETSc) ! pull it all together with additional CLI arguments
|
||||
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,uBound,ierr); CHKERRQ(ierr)
|
||||
call VecSet(lBound,0.0_pReal,ierr); CHKERRQ(ierr)
|
||||
call VecSet(uBound,1.0_pReal,ierr); CHKERRQ(ierr)
|
||||
call SNESVISetVariableBounds(damage_snes,lBound,uBound,ierr) ! variable bounds for variational inequalities like contact mechanics, damage etc.
|
||||
call DMRestoreGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
|
||||
call DMRestoreGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
|
||||
call DMGetGlobalVector(damage_grid,lBound,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMGetGlobalVector(damage_grid,uBound,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call VecSet(lBound,0.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call VecSet(uBound,1.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call SNESVISetVariableBounds(damage_snes,lBound,uBound,err_PETSc) ! variable bounds for variational inequalities like contact mechanics, damage etc.
|
||||
call DMRestoreGlobalVector(damage_grid,lBound,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAGetCorners(damage_grid,xstart,ystart,zstart,xend,yend,zend,err_PETSc)
|
||||
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 SNESGetConvergedReason(damage_snes,reason,ierr); CHKERRQ(ierr)
|
||||
call SNESSolve(damage_snes,PETSC_NULL_VEC,solution_vec,err_PETSc)
|
||||
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 VecMax(solution_vec,devNull,phi_max,ierr); CHKERRQ(ierr)
|
||||
call VecMin(solution_vec,devNull,phi_min,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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 DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr) !< get the data out of PETSc to work with
|
||||
call SNESGetDM(damage_snes,dm_local,err_PETSc); 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) = 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
|
||||
|
||||
|
|
|
|||
|
|
@ -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_mg_levels_ksp_type chebyshev', &
|
||||
ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
|
||||
CHKERRQ(ierr)
|
||||
&-mechanical_ksp_max_it 25 -mechanical_mg_levels_ksp_type chebyshev', &
|
||||
err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! 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)
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',ierr)
|
||||
CHKERRQ(ierr)
|
||||
localK = 0
|
||||
localK(worldrank) = grid3
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
|
||||
call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(grid3,pPetscInt)
|
||||
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), &
|
||||
1, 1, worldsize, &
|
||||
3, 1, &
|
||||
[grid(1)],[grid(2)],localK, &
|
||||
mechanical_grid,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetDM(mechanical_snes,mechanical_grid,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMsetFromOptions(mechanical_grid,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMsetUp(mechanical_grid,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMDASetUniformCoordinates(mechanical_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_current,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_lastInc,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_rate ,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMSNESSetFunctionLocal(mechanical_grid,formResidual,PETSC_NULL_SNES,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMSNESSetJacobianLocal(mechanical_grid,formJacobian,PETSC_NULL_SNES,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetConvergenceTest(mechanical_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "_converged"
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1), ierr) ! ignore linear solve failures
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetFromOptions(mechanical_snes,ierr) ! pull it all together with additional cli arguments
|
||||
CHKERRQ(ierr)
|
||||
int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
3_pPetscInt, 1_pPetscInt, & ! #dof (u, vector), ghost boundary width (domain overlap)
|
||||
[int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
|
||||
mechanical_grid,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(mechanical_snes,mechanical_grid,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetFromOptions(mechanical_grid,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetUp(mechanical_grid,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDASetUniformCoordinates(mechanical_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_lastInc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_rate ,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMSNESSetFunctionLocal(mechanical_grid,formResidual,PETSC_NULL_SNES,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMSNESSetJacobianLocal(mechanical_grid,formJacobian,PETSC_NULL_SNES,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetConvergenceTest(mechanical_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "_converged"
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1_pPetscInt), err_PETSc) ! ignore linear solve failures
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetFromOptions(mechanical_snes,err_PETSc) ! pull it all together with additional cli arguments
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init fields
|
||||
call VecSet(solution_current,0.0_pReal,ierr);CHKERRQ(ierr)
|
||||
call VecSet(solution_lastInc,0.0_pReal,ierr);CHKERRQ(ierr)
|
||||
call VecSet(solution_rate ,0.0_pReal,ierr);CHKERRQ(ierr)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call VecSet(solution_current,0.0_pReal,err_PETSc);CHKERRQ(err_PETSc)
|
||||
call VecSet(solution_lastInc,0.0_pReal,err_PETSc);CHKERRQ(err_PETSc)
|
||||
call VecSet(solution_rate ,0.0_pReal,err_PETSc);CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
call DMDAGetCorners(mechanical_grid,xstart,ystart,zstart,xend,yend,zend,ierr) ! local grid extent
|
||||
CHKERRQ(ierr)
|
||||
call DMDAGetCorners(mechanical_grid,xstart,ystart,zstart,xend,yend,zend,err_PETSc) ! local grid extent
|
||||
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)
|
||||
if(ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if(ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if(ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if(ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
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)
|
||||
if(ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if(ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call SNESsolve(mechanical_snes,PETSC_NULL_VEC,solution_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! check convergence
|
||||
call SNESGetConvergedReason(mechanical_snes,reason,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call SNESGetConvergedReason(mechanical_snes,reason,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
solution%converged = reason > 0
|
||||
solution%iterationsNeeded = totalIter
|
||||
|
|
@ -348,22 +349,22 @@ 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)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (cutBack) then
|
||||
C_volAvg = C_volAvgLastInc
|
||||
else
|
||||
C_volAvgLastInc = C_volAvg
|
||||
|
||||
F_aimDot = merge(merge(.0_pReal,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pReal,guess) ! estimate deformation rate for prescribed stress components
|
||||
F_aimDot = merge(merge(.0_pReal,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pReal,guess) ! estimate deformation rate for prescribed stress components
|
||||
F_aim_lastInc = F_aim
|
||||
|
||||
!-----------------------------------------------------------------------------------------------
|
||||
|
|
@ -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)
|
||||
CHKERRQ(ierr)
|
||||
call VecScale(solution_rate,1.0_pReal/Delta_t_old,ierr); CHKERRQ(ierr)
|
||||
call VecWAXPY(solution_rate,-1.0_pReal,solution_lastInc,solution_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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 DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call VecAXPY(solution_current,Delta_t,solution_rate,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call SNESGetIterationNumber(mechanical_snes,PETScIter,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call SNESGetNumberFunctionEvals(mechanical_snes,nfuncs,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetIterationNumber(mechanical_snes,PETScIter,err_PETSc)
|
||||
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 DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
|
||||
call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
|
||||
call VecSet(f_local,0.0_pReal,err_PETSc);CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(da_local,f_local,f_scal,err_PETSc);CHKERRQ(err_PETSc)
|
||||
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,f_local,f_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,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_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
|
||||
call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
|
||||
call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call MatSetValuesStencil(Jac,24_pPETScInt,row,24_pPetscInt,col,K_ele,ADD_VALUES,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
enddo; enddo; enddo
|
||||
call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
|
||||
call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
|
||||
call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
|
||||
call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
|
||||
call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetGlobalVector(da_local,coordinates,ierr); CHKERRQ(ierr)
|
||||
call DMDAVecGetArrayF90(da_local,coordinates,x_scal,ierr); CHKERRQ(ierr)
|
||||
call MatZeroRowsColumns(Jac,size(rows,kind=pPetscInt),rows,diag,PETSC_NULL_VEC,PETSC_NULL_VEC,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMGetGlobalVector(da_local,coordinates,err_PETSc)
|
||||
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 MatNullSpaceCreateRigidBody(coordinates,matnull,ierr); CHKERRQ(ierr) ! get rigid body deformation modes
|
||||
call DMRestoreGlobalVector(da_local,coordinates,ierr); CHKERRQ(ierr)
|
||||
call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
|
||||
call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
|
||||
call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
|
||||
call DMDAVecRestoreArrayF90(da_local,coordinates,x_scal,err_PETSc)
|
||||
CHKERRQ(err_PETSc) ! initialize to undeformed coordinates (ToDo: use ip coordinates)
|
||||
call MatNullSpaceCreateRigidBody(coordinates,matnull,err_PETSc)
|
||||
CHKERRQ(err_PETSc) ! get rigid body deformation modes
|
||||
call DMRestoreGlobalVector(da_local,coordinates,err_PETSc)
|
||||
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
|
||||
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
|
||||
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 SNESSetOptionsPrefix(snes,'mechanical_',ierr);CHKERRQ(ierr)
|
||||
localK = 0
|
||||
localK(worldrank) = grid3
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
|
||||
call SNESCreate(PETSC_COMM_WORLD,snes,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(snes,'mechanical_',err_PETSc);CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(grid3,pPetscInt)
|
||||
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
|
||||
1 , 1, worldsize, &
|
||||
9, 0, & ! #dof (F tensor), ghost boundary width (domain overlap)
|
||||
[grid(1)],[grid(2)],localK, & ! local grid
|
||||
da,ierr) ! handle, error
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
|
||||
call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
|
||||
call DMsetUp(da,ierr); CHKERRQ(ierr)
|
||||
call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! 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
|
||||
CHKERRQ(ierr)
|
||||
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
|
||||
CHKERRQ(ierr)
|
||||
call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
|
||||
int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
9_pPetscInt, 0_pPetscInt, & ! #dof (F, tensor), ghost boundary width (domain overlap)
|
||||
[int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
|
||||
da,err_PETSc) ! handle, error
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(snes,da,err_PETSc); CHKERRQ(err_PETSc) ! connect snes to da
|
||||
call DMsetFromOptions(da,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMsetUp(da,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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,err_PETSc) ! residual vector of same shape as solution vector
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged"
|
||||
CHKERRQ(err_PETSc)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
|
||||
call MPI_File_close(fileUnit,ierr)
|
||||
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
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
|
||||
|
|
@ -314,7 +319,7 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
|
|||
C_volAvgLastInc = C_volAvg
|
||||
C_minMaxAvgLastInc = C_minMaxAvg
|
||||
|
||||
F_aimDot = merge(merge(.0_pReal,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pReal,guess) ! estimate deformation rate for prescribed stress components
|
||||
F_aimDot = merge(merge(.0_pReal,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pReal,guess) ! estimate deformation rate for prescribed stress components
|
||||
F_aim_lastInc = F_aim
|
||||
|
||||
!-----------------------------------------------------------------------------------------------
|
||||
|
|
@ -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 SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
|
||||
call SNESGetNumberFunctionEvals(snes,nfuncs,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
|
||||
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 SNESSetOptionsPrefix(snes,'mechanical_',ierr);CHKERRQ(ierr)
|
||||
localK = 0
|
||||
localK(worldrank) = grid3
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
|
||||
call SNESCreate(PETSC_COMM_WORLD,snes,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(snes,'mechanical_',err_PETSc);CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(grid3,pPetscInt)
|
||||
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
|
||||
1 , 1, worldsize, &
|
||||
18, 0, & ! #dof (F tensor), ghost boundary width (domain overlap)
|
||||
[grid(1)],[grid(2)],localK, & ! local grid
|
||||
da,ierr) ! handle, error
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
|
||||
call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
|
||||
call DMsetUp(da,ierr); CHKERRQ(ierr)
|
||||
call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! 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
|
||||
CHKERRQ(ierr)
|
||||
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
|
||||
CHKERRQ(ierr)
|
||||
call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
|
||||
int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
18_pPetscInt, 0_pPetscInt, & ! #dof (2xtensor), ghost boundary width (domain overlap)
|
||||
[int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
|
||||
da,err_PETSc) ! handle, error
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(snes,da,err_PETSc); CHKERRQ(err_PETSc) ! connect snes to da
|
||||
call DMsetFromOptions(da,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMsetUp(da,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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,err_PETSc) ! residual vector of same shape as solution vector
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged"
|
||||
CHKERRQ(err_PETSc)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
|
||||
call MPI_File_close(fileUnit,ierr)
|
||||
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
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), &
|
||||
|
|
@ -537,8 +547,9 @@ subroutine formResidual(in, FandF_tau, &
|
|||
PETScIter, &
|
||||
nfuncs
|
||||
PetscObject :: dummy
|
||||
PetscErrorCode :: ierr
|
||||
integer :: &
|
||||
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 SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
|
||||
call SNESGetNumberFunctionEvals(snes,nfuncs,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
|
||||
CHKERRQ(ierr)
|
||||
&-thermal_snes_ksp_ew -thermal_ksp_type fgmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
call SNESCreate(PETSC_COMM_WORLD,thermal_snes,ierr); CHKERRQ(ierr)
|
||||
call SNESSetOptionsPrefix(thermal_snes,'thermal_',ierr);CHKERRQ(ierr)
|
||||
localK = 0
|
||||
localK(worldrank) = grid3
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
|
||||
call SNESCreate(PETSC_COMM_WORLD,thermal_snes,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(thermal_snes,'thermal_',err_PETSc);CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(grid3,pPetscInt)
|
||||
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
|
||||
1, 1, worldsize, &
|
||||
1, 0, & ! #dof (T field), ghost boundary width (domain overlap)
|
||||
[grid(1)],[grid(2)],localK, & ! local grid
|
||||
thermal_grid,ierr) ! handle, error
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetDM(thermal_snes,thermal_grid,ierr); CHKERRQ(ierr) ! connect snes to da
|
||||
call DMsetFromOptions(thermal_grid,ierr); CHKERRQ(ierr)
|
||||
call DMsetUp(thermal_grid,ierr); CHKERRQ(ierr)
|
||||
call DMCreateGlobalVector(thermal_grid,solution_vec,ierr); CHKERRQ(ierr) ! 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(ierr)
|
||||
call SNESSetFromOptions(thermal_snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
|
||||
int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
1_pPetscInt, 0_pPetscInt, & ! #dof (T, scalar), ghost boundary width (domain overlap)
|
||||
[int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
|
||||
thermal_grid,err_PETSc) ! handle, error
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(thermal_snes,thermal_grid,err_PETSc); CHKERRQ(err_PETSc) ! connect snes to da
|
||||
call DMsetFromOptions(thermal_grid,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMsetUp(thermal_grid,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(thermal_grid,solution_vec,err_PETSc) ! global solution vector (grid x 1, i.e. every def grad tensor)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDASNESSetFunctionLocal(thermal_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMDAGetCorners(thermal_grid,xstart,ystart,zstart,xend,yend,zend,err_PETSc)
|
||||
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 SNESGetConvergedReason(thermal_snes,reason,ierr); CHKERRQ(ierr)
|
||||
call SNESSolve(thermal_snes,PETSC_NULL_VEC,solution_vec,err_PETSc)
|
||||
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 VecMax(solution_vec,devNull,T_max,ierr); CHKERRQ(ierr)
|
||||
call VecMin(solution_vec,devNull,T_min,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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 DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr) !< get the data out of PETSc to work with
|
||||
call SNESGetDM(thermal_snes,dm_local,err_PETSc)
|
||||
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
|
||||
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
CHKERRQ(ierr)
|
||||
if (debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
if (debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
|
||||
num_grid%get_asString('PETSc_options',defaultVal=''),ierr)
|
||||
CHKERRQ(ierr)
|
||||
num_grid%get_asString('PETSc_options',defaultVal=''),err_PETSc)
|
||||
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
|
||||
|
|
@ -559,8 +559,9 @@ end subroutine utilities_fourierGreenConvolution
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
real(pReal) function utilities_divergenceRMS()
|
||||
|
||||
integer :: i, j, k, ierr
|
||||
complex(pReal), dimension(3) :: rescaledGeom
|
||||
integer :: i, j, k
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
complex(pReal), dimension(3) :: rescaledGeom
|
||||
|
||||
print'(/,1x,a)', '... calculating divergence ................................................'
|
||||
flush(IO_STDOUT)
|
||||
|
|
@ -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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
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 :: &
|
||||
i,ierr
|
||||
integer :: i
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1_MPI_INTEGER_KIND,MPI_2DOUBLE_PRECISION,MPI_MAXLOC,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call MPI_Bcast(dPdF_max,81_MPI_INTEGER_KIND,MPI_DOUBLE,int(valueAndRank(2),MPI_INTEGER_KIND),MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Bcast(dPdF_min,81,MPI_DOUBLE,int(valueAndRank(2)),MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1_MPI_INTEGER_KIND,MPI_2DOUBLE_PRECISION,MPI_MINLOC,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call MPI_Bcast(dPdF_min,81_MPI_INTEGER_KIND,MPI_DOUBLE,int(valueAndRank(2),MPI_INTEGER_KIND),MPI_COMM_WORLD,err_MPI)
|
||||
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)
|
||||
if (ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
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, &
|
||||
ierr
|
||||
c
|
||||
integer(MPI_INTEGER_KIND) :: &
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Bcast(Favg,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
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_b = modulo(worldrank-1,worldsize)
|
||||
rank_t = modulo(worldrank+1_MPI_INTEGER_KIND,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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0,MPI_COMM_WORLD,request(2),ierr)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(1),err_MPI)
|
||||
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_INTEGER_KIND,MPI_COMM_WORLD,request(2),err_MPI)
|
||||
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)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1,MPI_COMM_WORLD,request(4),ierr)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(3),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(4),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
|
||||
call MPI_Waitall(4,request,status,ierr)
|
||||
if (ierr /=0) error stop 'MPI error'
|
||||
call MPI_Waitall(4,request,status,err_MPI)
|
||||
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
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
CHKERRA(ierr)
|
||||
call DMGetDimension(geomMesh,dimPlex,err_PETSc) !< dimension of mesh (2D or 3D)
|
||||
CHKERRA(err_PETSc)
|
||||
allocate(solres(1))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
CHKERRQ(ierr)
|
||||
if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_mesh%get_asString('PETSc_options',defaultVal=''),ierr)
|
||||
CHKERRQ(ierr)
|
||||
&-mechanical_ksp_type fgmres -mechanical_ksp_max_it 25', err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_mesh%get_asString('PETSc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
write(petsc_optionsOrder,'(a,i0)') '-mechFE_petscspace_degree ', p_s
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsOrder),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsOrder),err_PETSc)
|
||||
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 ISGetSize(bcPointsIS,nBcPoints,ierr); CHKERRQ(ierr)
|
||||
if (nBcPoints > 0) call ISGetIndicesF90(bcPointsIS,bcPoints,ierr)
|
||||
call VecGetArrayF90(localVec,localArray,ierr); CHKERRQ(ierr)
|
||||
call PetscSectionGetFieldComponents(section,field,numComp,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call ISGetSize(bcPointsIS,nBcPoints,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscSectionGetFieldOffset(section,bcPoints(point),field,offset,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscSectionGetFieldDof(section,bcPoints(point),field,numDof,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscSectionGetFieldOffset(section,bcPoints(point),field,offset,err_PETSc)
|
||||
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 VecAssemblyBegin(localVec, ierr); CHKERRQ(ierr)
|
||||
call VecAssemblyEnd (localVec, ierr); CHKERRQ(ierr)
|
||||
if (nBcPoints > 0) call ISRestoreIndicesF90(bcPointsIS,bcPoints,ierr)
|
||||
call VecRestoreArrayF90(localVec,localArray,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call VecAssemblyBegin(localVec, err_PETSc); CHKERRQ(err_PETSc)
|
||||
call VecAssemblyEnd (localVec, err_PETSc); CHKERRQ(err_PETSc)
|
||||
if (nBcPoints > 0) call ISRestoreIndicesF90(bcPointsIS,bcPoints,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine utilities_projectBCValues
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
integer, dimension(:), allocatable :: &
|
||||
PetscErrorCode :: err_PETSc
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetDimension(globalMesh,dimPlex,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr)
|
||||
CHKERRQ(ierr)
|
||||
print'()'
|
||||
call DMView(globalMesh, PETSC_VIEWER_STDOUT_WORLD,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMGetDimension(globalMesh,dimPlex,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMGetStratumSize(globalMesh,'depth',dimPlex,NelemsGlobal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
mesh_NcpElemsGlobal = int(NelemsGlobal)
|
||||
call DMView(globalMesh, PETSC_VIEWER_STDOUT_WORLD,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
! get number of IDs in face sets (for boundary conditions?)
|
||||
call DMGetLabelSize(globalMesh,'Face Sets',mesh_Nboundaries,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call MPI_Bcast(mesh_Nboundaries,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
|
||||
call MPI_Bcast(mesh_NcpElemsGlobal,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
|
||||
call MPI_Bcast(dimPlex,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
|
||||
call DMGetLabelSize(globalMesh,'Face Sets',Nboundaries,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
mesh_Nboundaries = int(Nboundaries)
|
||||
call MPI_Bcast(mesh_Nboundaries,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'
|
||||
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)
|
||||
call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,ierr)
|
||||
CHKERRQ(ierr)
|
||||
allocate(mesh_boundaries(mesh_Nboundaries), source = 0_pPETSCINT)
|
||||
call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
if (nFaceSets > 0) then
|
||||
call ISGetIndicesF90(faceSetIS,pFaceSets,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call ISGetIndicesF90(faceSetIS,pFaceSets,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
mesh_boundaries(1:nFaceSets) = pFaceSets
|
||||
CHKERRQ(ierr)
|
||||
call ISRestoreIndicesF90(faceSetIS,pFaceSets,ierr)
|
||||
CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetStratumSize(geomMesh,'depth',0,mesh_Nnodes,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetStratumSize(geomMesh,'depth',dimPlex,Nelems,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
mesh_NcpElems = int(Nelems)
|
||||
call DMGetStratumSize(geomMesh,'depth',0_pPETSCINT,mesh_Nnodes,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
! Get initial nodal coordinates
|
||||
call DMGetCoordinates(geomMesh,coords_node0,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call VecGetArrayF90(coords_node0, mesh_node0_temp,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetCoordinates(geomMesh,coords_node0,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call VecGetArrayF90(coords_node0, mesh_node0_temp,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetLabelValue(geomMesh,'Cell Sets',j-1,materialAt(j),err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexComputeCellGeometryFVM(geomMesh,cell,vol,pCent,pNorm,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexComputeCellGeometryAffineFEM(geomMesh,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
qOffset = 0
|
||||
do qPt = 1, mesh_maxNips
|
||||
do dirI = 1, dimPlex
|
||||
|
|
|
|||
|
|
@ -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, allocatable, target :: x_scal(:)
|
||||
PetscScalar, pointer, dimension(:) :: px_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%itmax = num_mesh%get_asInt('itmax',defaultVal=250)
|
||||
num%p_i = int(num_mesh%get_asInt('p_i',defaultVal = 2),pPETSCINT)
|
||||
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 DMGetDimension(mechanical_mesh,dimPlex,ierr); CHKERRQ(ierr)
|
||||
call DMClone(geomMesh,mechanical_mesh,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscQuadratureCreate(PETSC_COMM_SELF,mechQuad,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
nc = dimPlex
|
||||
call PetscQuadratureSetData(mechQuad,dimPlex,nc,nQuadrature,qPointsP,qWeightsP,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscQuadratureSetData(mechQuad,dimPlex,nc,int(nQuadrature,pPETSCINT),qPointsP,qWeightsP,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscFECreateDefault(PETSC_COMM_SELF,dimPlex,nc,PETSC_TRUE,prefix, &
|
||||
num%p_i,mechFE,ierr); CHKERRQ(ierr)
|
||||
call PetscFESetQuadrature(mechFE,mechQuad,ierr); CHKERRQ(ierr)
|
||||
call PetscFEGetDimension(mechFE,nBasis,ierr); CHKERRQ(ierr)
|
||||
num%p_i,mechFE,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call PetscFESetQuadrature(mechFE,mechQuad,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call PetscFEGetDimension(mechFE,nBasis,err_PETSc); CHKERRQ(err_PETSc)
|
||||
nBasis = nBasis/nc
|
||||
call DMAddField(mechanical_mesh,PETSC_NULL_DMLABEL,mechFE,ierr); CHKERRQ(ierr)
|
||||
call DMCreateDS(mechanical_mesh,ierr); CHKERRQ(ierr)
|
||||
call DMGetDS(mechanical_mesh,mechDS,ierr); CHKERRQ(ierr)
|
||||
call PetscDSGetTotalDimension(mechDS,cellDof,ierr); CHKERRQ(ierr)
|
||||
call PetscFEDestroy(mechFE,ierr); CHKERRQ(ierr)
|
||||
call PetscQuadratureDestroy(mechQuad,ierr); CHKERRQ(ierr)
|
||||
call DMAddField(mechanical_mesh,PETSC_NULL_DMLABEL,mechFE,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateDS(mechanical_mesh,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMGetDS(mechanical_mesh,mechDS,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call PetscDSGetTotalDimension(mechDS,cellDof,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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 DMPlexLabelComplete(mechanical_mesh,BCLabel,ierr); CHKERRQ(ierr)
|
||||
call DMGetLocalSection(mechanical_mesh,section,ierr); CHKERRQ(ierr)
|
||||
call DMGetLabel(mechanical_mesh,'Face Sets',BCLabel,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscSectionGetDof(section,cellStart,pnumDof(topologDim),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexGetDepthStratum(mechanical_mesh,topologDim,cellStart,cellEnd,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscSectionGetDof(section,cellStart,pnumDof(topologDim),err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMGetStratumSize(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call ISCreateGeneral(PETSC_COMM_WORLD,1_pPETSCINT,[field-1],PETSC_COPY_VALUES,pbcComps(numBC),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMGetStratumSize(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
if (bcSize > 0) then
|
||||
call DMGetStratumIS(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcPoint,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call ISGetIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr)
|
||||
call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,pbcPoints(numBC),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call ISRestoreIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr)
|
||||
call ISDestroy(bcPoint,ierr); CHKERRQ(ierr)
|
||||
call DMGetStratumIS(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcPoint,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call ISGetIndicesF90(bcPoint,pBcPoint,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,pbcPoints(numBC),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call ISRestoreIndicesF90(bcPoint,pBcPoint,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call ISDestroy(bcPoint,err_PETSc); CHKERRQ(err_PETSc)
|
||||
else
|
||||
call ISCreateGeneral(PETSC_COMM_WORLD,0,[0],PETSC_COPY_VALUES,pbcPoints(numBC),ierr)
|
||||
CHKERRQ(ierr)
|
||||
call ISCreateGeneral(PETSC_COMM_WORLD,0_pPETSCINT,[0_pPETSCINT],PETSC_COPY_VALUES,pbcPoints(numBC),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
endif
|
||||
endif
|
||||
enddo; enddo
|
||||
call DMPlexCreateSection(mechanical_mesh,nolabel,pNumComp,pNumDof, &
|
||||
numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_IS,section,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMSetSection(mechanical_mesh,section,ierr); CHKERRQ(ierr)
|
||||
numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_IS,section,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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 SNESSetOptionsPrefix(mechanical_snes,'mechanical_',ierr);CHKERRQ(ierr)
|
||||
call SNESSetDM(mechanical_snes,mechanical_mesh,ierr); CHKERRQ(ierr) !< set the mesh for non-linear solver
|
||||
call DMCreateGlobalVector(mechanical_mesh,solution ,ierr); CHKERRQ(ierr) !< locally owned displacement Dofs
|
||||
call DMCreateGlobalVector(mechanical_mesh,solution_rate ,ierr); CHKERRQ(ierr) !< locally owned velocity Dofs to guess solution at next load step
|
||||
call DMCreateLocalVector (mechanical_mesh,solution_local ,ierr); CHKERRQ(ierr) !< locally owned velocity Dofs to guess solution at next load step
|
||||
call DMSNESSetFunctionLocal(mechanical_mesh,FEM_mechanical_formResidual,PETSC_NULL_VEC,ierr) !< function to evaluate residual forces
|
||||
CHKERRQ(ierr)
|
||||
call DMSNESSetJacobianLocal(mechanical_mesh,FEM_mechanical_formJacobian,PETSC_NULL_VEC,ierr) !< function to evaluate stiffness matrix
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1), ierr); CHKERRQ(ierr) !< ignore linear solve failures
|
||||
call SNESSetConvergenceTest(mechanical_snes,FEM_mechanical_converged,PETSC_NULL_VEC,PETSC_NULL_FUNCTION,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetTolerances(mechanical_snes,1.0,0.0,0.0,num%itmax,num%itmax,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call SNESSetFromOptions(mechanical_snes,ierr); CHKERRQ(ierr)
|
||||
call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,err_PETSc);CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(mechanical_snes,mechanical_mesh,err_PETSc) ! set the mesh for non-linear solver
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(mechanical_mesh,solution, err_PETSc) ! locally owned displacement Dofs
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(mechanical_mesh,solution_rate, err_PETSc) ! locally owned velocity Dofs to guess solution at next load step
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateLocalVector (mechanical_mesh,solution_local,err_PETSc) ! locally owned velocity Dofs to guess solution at next load step
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMSNESSetFunctionLocal(mechanical_mesh,FEM_mechanical_formResidual,PETSC_NULL_VEC,err_PETSc) ! function to evaluate residual forces
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMSNESSetJacobianLocal(mechanical_mesh,FEM_mechanical_formJacobian,PETSC_NULL_VEC,err_PETSc) ! function to evaluate stiffness matrix
|
||||
CHKERRQ(err_PETSc)
|
||||
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_rate ,0.0,ierr); CHKERRQ(ierr)
|
||||
call VecSet(solution ,0.0,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call PetscFEGetDualSpace(mechFE,mechDualSpace,ierr); CHKERRQ(ierr)
|
||||
call DMPlexGetHeightStratum(mechanical_mesh,0,cellStart,cellEnd,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscDSGetDiscretization(mechDS,0_pPETSCINT,mechFE,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscFEGetDualSpace(mechFE,mechDualSpace,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMPlexGetHeightStratum(mechanical_mesh,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexComputeCellGeometryAffineFEM(mechanical_mesh,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
cellJMat = reshape(pCellJ,shape=[dimPlex,dimPlex])
|
||||
do basis = 0, nBasis*dimPlex-1, dimPlex
|
||||
call PetscDualSpaceGetFunctional(mechDualSpace,basis,functional,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscQuadratureGetData(functional,dimPlex,nc,nNodalPoints,nodalPointsP,nodalWeightsP,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscDualSpaceGetFunctional(mechDualSpace,basis,functional,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscQuadratureGetData(functional,dimPlex,nc,nNodalPoints,nodalPointsP,nodalWeightsP,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexVecSetClosure(mechanical_mesh,section,solution_local,cell,px_scal,5,err_PETSc)
|
||||
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 SNESGetConvergedReason(mechanical_snes,reason,ierr); CHKERRQ(ierr) ! solution converged?
|
||||
call SNESSolve(mechanical_snes,PETSC_NULL_VEC,solution,err_PETSc) ! solve mechanical_snes based on solution guess (result in solution)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call SNESGetIterationNumber(mechanical_snes,FEM_mechanical_solution%iterationsNeeded,err_PETSc)
|
||||
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 DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
|
||||
call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
|
||||
call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
|
||||
call VecWAXPY(x_local,1.0,xx_local,solution_local,ierr); CHKERRQ(ierr)
|
||||
call DMGetLocalSection(dm_local,section,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMGetDS(dm_local,prob,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call PetscDSGetTabulation(prob,0_pPETSCINT,basisField,basisFieldDer,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMPlexGetHeightStratum(dm_local,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call utilities_projectBCValues(x_local,section,0,field-1,bcPoints, &
|
||||
call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscSectionGetNumFields(section,numFields,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc) !< get Dofs belonging to element
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
|
||||
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
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc) !< get Dofs belonging to element
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexVecSetClosure(dm_local,section,f_local,cell,pf_scal,ADD_VALUES,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
|
||||
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_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
|
||||
call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
|
||||
call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
|
||||
call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
|
||||
call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr)
|
||||
call DMGetGlobalSection(dm_local,gSection,ierr); CHKERRQ(ierr)
|
||||
call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call MatZeroEntries(Jac,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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 VecWAXPY(x_local,1.0_pReal,xx_local,solution_local,ierr); CHKERRQ(ierr)
|
||||
call DMGetLocalVector(dm_local,x_local,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call utilities_projectBCValues(x_local,section,0,field-1,bcPoints, &
|
||||
call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc) !< get Dofs belonging to element
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call DMPlexMatSetClosure(dm_local,section,gSection,Jac,cell,pK_e,ADD_VALUES,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
enddo
|
||||
call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
|
||||
call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
|
||||
call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
|
||||
call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
|
||||
call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
|
||||
call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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 MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
|
||||
call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
|
||||
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 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 DMGetSection(dm_local,section,ierr); CHKERRQ(ierr)
|
||||
call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
|
||||
call VecSet(x_local,0.0_pReal,ierr); CHKERRQ(ierr)
|
||||
call DMGlobalToLocalBegin(dm_local,solution,INSERT_VALUES,x_local,ierr) !< retrieve my partition of global solution vector
|
||||
CHKERRQ(ierr)
|
||||
call DMGlobalToLocalEnd(dm_local,solution,INSERT_VALUES,x_local,ierr)
|
||||
CHKERRQ(ierr)
|
||||
call VecAXPY(solution_local,1.0,x_local,ierr); CHKERRQ(ierr)
|
||||
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,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMGetLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call VecSet(x_local,0.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMGlobalToLocalBegin(dm_local,solution,INSERT_VALUES,x_local,err_PETSc) !< retrieve my partition of global solution vector
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMGlobalToLocalEnd(dm_local,solution,INSERT_VALUES,x_local,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call utilities_projectBCValues(solution_local,section,0,field-1,bcPoints, &
|
||||
call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
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 VecScale(solution_rate,1.0/timeinc_old,ierr); CHKERRQ(ierr)
|
||||
call VecCopy(solution,solution_rate,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call VecScale(solution_rate,1.0/timeinc_old,err_PETSc); CHKERRQ(err_PETSc)
|
||||
endif
|
||||
call VecCopy(solution_rate,solution,ierr); CHKERRQ(ierr)
|
||||
call VecScale(solution,timeinc,ierr); CHKERRQ(ierr)
|
||||
call VecCopy(solution_rate,solution,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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)
|
||||
CHKERRQ(ierr)
|
||||
call SNESConvergedDefault(snes_local,PETScIter,xnorm,snorm,fnorm/divTol,reason,dummy,err_PETSc)
|
||||
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(:) :: &
|
||||
nodeCoords_linear !< nodal coordinates (dimPlex*Nnodes)
|
||||
real(pReal), pointer, dimension(:,:) :: &
|
||||
PetscReal, pointer, dimension(:,:) :: &
|
||||
nodeCoords !< nodal coordinates (3,Nnodes)
|
||||
real(pReal), pointer, dimension(:,:,:) :: &
|
||||
ipCoords !< ip coordinates (3,nQuadrature,mesh_NcpElems)
|
||||
|
|
@ -690,42 +714,47 @@ 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
|
||||
PetscScalar, dimension(:), pointer :: x_scal
|
||||
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 DMGetDS(dm_local,mechQuad,ierr); CHKERRQ(ierr)
|
||||
call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr)
|
||||
call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
|
||||
call DMGetDimension(dm_local,dimPlex,ierr); CHKERRQ(ierr)
|
||||
call SNESGetDM(mechanical_snes,dm_local,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMGetDS(dm_local,mechQuad,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMGetLocalSection(dm_local,section,err_PETSc); CHKERRQ(err_PETSc)
|
||||
call DMGetLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
|
||||
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 PetscDSGetTabulation(mechQuad,0,basisField,basisFieldDer,ierr); CHKERRQ(ierr)
|
||||
call DMPlexGetHeightStratum(dm_local,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
|
||||
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
|
||||
do comp=0,dimPlex-1 !< loop over components
|
||||
nOffset=0
|
||||
q = comp
|
||||
do n=0,nBasis-1
|
||||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -20,9 +20,17 @@ module parallelization
|
|||
implicit none
|
||||
private
|
||||
|
||||
integer, protected, public :: &
|
||||
worldrank = 0, & !< MPI worldrank (/=0 for MPI simulations only)
|
||||
worldsize = 1 !< MPI worldsize (/=1 for MPI simulations only)
|
||||
#ifndef PETSC
|
||||
integer, parameter, public :: &
|
||||
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)
|
||||
if (err /= 0) error stop 'MPI init failed'
|
||||
call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err_MPI)
|
||||
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)
|
||||
if (err /= 0) error stop 'Could not determine worldrank'
|
||||
call MPI_Comm_rank(MPI_COMM_WORLD,worldrank,err_MPI)
|
||||
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)
|
||||
if (err /= 0) error stop 'Could not determine worldsize'
|
||||
call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err_MPI)
|
||||
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)
|
||||
if (err /= 0) error stop 'Could not determine MPI integer size'
|
||||
if (typeSize*8 /= bit_size(0)) error stop 'Mismatch between MPI and DAMASK integer'
|
||||
call MPI_Type_size(MPI_INTEGER,typeSize,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) &
|
||||
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)
|
||||
if (err /= 0) error stop 'Could not determine MPI real size'
|
||||
if (typeSize*8 /= storage_size(0.0_pReal)) error stop 'Mismatch between MPI and DAMASK real'
|
||||
call MPI_Type_size(MPI_INTEGER8,typeSize,err_MPI)
|
||||
if (err_MPI /= 0) &
|
||||
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)
|
||||
call MPI_Bcast(strlen,1,MPI_INTEGER,0,MPI_COMM_WORLD, ierr)
|
||||
if (worldrank == 0) strlen = len(string,MPI_INTEGER_KIND)
|
||||
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
|
||||
|
|
|
|||
|
|
@ -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_tr = 1.0_pReal, & !< Length of trans 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: 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
|
||||
s, & !< s-exponent in trans nucleation rate
|
||||
r, & !< exponent in twin 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
|
||||
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)
|
||||
tau_hat_tr !< threshold stress for transformation
|
||||
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%i_tr = pl%get_asFloat('i_tr', 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: 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) &
|
||||
* (prm%Gamma_sf(1) + prm%Gamma_sf(2) * T) / (mu*prm%b_sl(i)), &
|
||||
b_d = merge(24.0_pReal*PI*(1.0_pReal - nu)/(2.0_pReal + nu) * Gamma / (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) :: &
|
||||
tau, &
|
||||
Ndot0, &
|
||||
stressRatio_r, &
|
||||
ddot_gamma_dtau
|
||||
|
||||
integer :: i,s1,s2
|
||||
real :: &
|
||||
tau, tau_r, &
|
||||
dot_N_0, &
|
||||
x0, V, &
|
||||
Gamma, &
|
||||
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))
|
||||
|
||||
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)
|
||||
s2=prm%fcc_twinNucleationSlipPair(2,i)
|
||||
if (tau(i) < dst%tau_r_tw(i,en)) then ! ToDo: correct?
|
||||
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)))/&
|
||||
(prm%L_tw*prm%b_sl(i))*&
|
||||
(1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tw(i,en)-tau(i))))
|
||||
else
|
||||
Ndot0=0.0_pReal
|
||||
end if
|
||||
else isFCC
|
||||
Ndot0=prm%dot_N_0_tw(i)
|
||||
end if isFCC
|
||||
end do
|
||||
isFCC: if (prm%fccTwinTransNucleation) then
|
||||
mu = elastic_mu(ph,en)
|
||||
nu = elastic_nu(ph,en)
|
||||
Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
|
||||
|
||||
significantStress: where(tau > tol_math_check)
|
||||
StressRatio_r = (dst%tau_hat_tw(:,en)/tau)**prm%r
|
||||
dot_gamma_tw = prm%gamma_char * dst%V_tw(:,en) * Ndot0*exp(-StressRatio_r)
|
||||
ddot_gamma_dtau = (dot_gamma_tw*prm%r/tau)*StressRatio_r
|
||||
else where significantStress
|
||||
dot_gamma_tw = 0.0_pReal
|
||||
ddot_gamma_dtau = 0.0_pReal
|
||||
end where significantStress
|
||||
do i = 1, prm%sum_N_tw
|
||||
tau = math_tensordot(Mp,prm%P_tw(1:3,1:3,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
|
||||
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
|
||||
|
||||
else isFCC
|
||||
do i = 1, prm%sum_N_tw
|
||||
error stop 'not implemented'
|
||||
tau = math_tensordot(Mp,prm%P_tw(1:3,1:3,i))
|
||||
if (tau > tol_math_check) then
|
||||
dot_gamma_tw(i) = 0.0_pReal
|
||||
if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw(i) = 0.0_pReal
|
||||
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) :: &
|
||||
tau, &
|
||||
Ndot0, &
|
||||
stressRatio_s, &
|
||||
ddot_gamma_dtau
|
||||
integer :: i,s1,s2
|
||||
real :: &
|
||||
tau, tau_r, &
|
||||
dot_N_0, &
|
||||
x0, V, &
|
||||
Gamma, &
|
||||
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))
|
||||
isFCC: if (prm%fccTwinTransNucleation) then
|
||||
s1=prm%fcc_twinNucleationSlipPair(1,i)
|
||||
s2=prm%fcc_twinNucleationSlipPair(2,i)
|
||||
if (tau(i) < dst%tau_r_tr(i,en)) then ! ToDo: correct?
|
||||
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)))/&
|
||||
(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))))
|
||||
else
|
||||
Ndot0=0.0_pReal
|
||||
end if
|
||||
else isFCC
|
||||
Ndot0=prm%dot_N_0_tr(i)
|
||||
end if isFCC
|
||||
tau = math_tensordot(Mp,prm%P_tr(1:3,1:3,i))
|
||||
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
|
||||
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
|
||||
|
||||
if (tau > tol_math_check .and. tau < tau_r) then
|
||||
P = exp(-(dst%tau_hat_tr(i,en)/tau)**prm%s(i))
|
||||
dP_dTau = prm%s(i) * (dst%tau_hat_tr(i,en)/tau)**prm%s(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_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
|
||||
dot_gamma_tr(i) = 0.0_pReal
|
||||
if (present(ddot_gamma_dtau_tr)) ddot_gamma_dtau_tr(i) = 0.0_pReal
|
||||
end if
|
||||
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
|
||||
|
|
|
|||
|
|
@ -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, &
|
||||
|
|
|
|||
26
src/prec.f90
26
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)
|
||||
integer, parameter :: pInt = pI64
|
||||
#else
|
||||
integer, parameter :: pInt = pI32
|
||||
#ifdef PETSC
|
||||
PetscInt, private :: dummy
|
||||
integer, parameter :: pPETSCINT = kind(dummy)
|
||||
#endif
|
||||
integer, parameter :: pStringLen = 256 !< default string length
|
||||
integer, parameter :: pPathLen = 4096 !< maximum length of a path name on linux
|
||||
integer, parameter :: pSTRINGLEN = 256 !< default string length
|
||||
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)
|
||||
if (i(1) /= 20191102_pInt) error stop 'prec_bytesToC_INT32_T'
|
||||
i = int(prec_bytesToC_INT32_T(int([+126,+23,+52,+1],C_SIGNED_CHAR)),pI64)
|
||||
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)
|
||||
if (i(1) /= 20191102_pInt) error stop 'prec_bytesToC_INT64_T'
|
||||
i = int(prec_bytesToC_INT64_T(int([+126,+23,+52,+1,0,0,0,0],C_SIGNED_CHAR)),pI64)
|
||||
if (i(1) /= 20191102_pI64) error stop 'prec_bytesToC_INT64_T'
|
||||
|
||||
end subroutine selfTest
|
||||
|
||||
|
|
|
|||
28
src/quit.f90
28
src/quit.f90
|
|
@ -15,20 +15,23 @@ subroutine quit(stop_id)
|
|||
implicit none
|
||||
integer, intent(in) :: stop_id
|
||||
integer, dimension(8) :: dateAndTime
|
||||
integer :: error
|
||||
PetscErrorCode :: ierr = 0
|
||||
integer :: err_HDF5
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
PetscErrorCode :: err_PETSc
|
||||
|
||||
call h5open_f(error)
|
||||
if (error /= 0) write(6,'(a,i5)') ' Error in h5open_f ',error ! prevents error if not opened yet
|
||||
call h5close_f(error)
|
||||
if (error /= 0) write(6,'(a,i5)') ' Error in h5close_f ',error
|
||||
call h5open_f(err_HDF5)
|
||||
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(err_HDF5)
|
||||
if (err_HDF5 /= 0_MPI_INTEGER_KIND) write(6,'(a,i5)') ' Error in h5close_f ',err_HDF5
|
||||
|
||||
call PetscFinalize(ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscFinalize(err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
#ifdef _OPENMP
|
||||
call MPI_finalize(error)
|
||||
if (error /= 0) write(6,'(a,i5)') ' Error in MPI_finalize',error
|
||||
call MPI_finalize(err_MPI)
|
||||
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
|
||||
|
|
|
|||
|
|
@ -497,16 +497,17 @@ 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, dimension(0:worldsize-1) :: writeSize !< amount of data written 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)
|
||||
myOffset, &
|
||||
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
|
||||
if(ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI) ! get output at each process
|
||||
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
|
||||
if(ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INTEGER8,MPI_SUM,MPI_COMM_WORLD,err_MPI)! get offset at each process
|
||||
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)
|
||||
|
|
@ -650,16 +653,17 @@ 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, dimension(0:worldsize-1) :: writeSize !< amount of data written 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)
|
||||
myOffset, &
|
||||
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
|
||||
if(ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI) ! get output at each process
|
||||
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
|
||||
if(ierr /= 0) error stop 'MPI error'
|
||||
call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INTEGER8,MPI_SUM,MPI_COMM_WORLD,err_MPI)! get offset at each process
|
||||
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)
|
||||
|
|
|
|||
Loading…
Reference in New Issue