diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 5c6d1d6f6..a33a5a078 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -187,8 +187,6 @@ grid_mech_compile_Intel: stage: compilePETSc script: - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel - - cp -r grid_mech_compile grid_mech_compile_Intel - - grid_mech_compile_Intel/test.py - cd pytest - pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_Intel except: @@ -199,8 +197,6 @@ Compile_FEM_Intel: stage: compilePETSc script: - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel - - cp -r FEM_compile FEM_compile_Intel - - FEM_compile_Intel/test.py - cd pytest - pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_Intel except: @@ -211,8 +207,6 @@ grid_mech_compile_GNU: stage: compilePETSc script: - module load $GNUCompiler $MPICH_GNU $PETSc_MPICH_GNU - - cp -r grid_mech_compile grid_mech_compile_GNU - - grid_mech_compile_GNU/test.py - cd pytest - pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_GNU except: @@ -223,8 +217,6 @@ Compile_FEM_GNU: stage: compilePETSc script: - module load $GNUCompiler $MPICH_GNU $PETSc_MPICH_GNU - - cp -r FEM_compile FEM_compile_GNU - - FEM_compile_GNU/test.py - cd pytest - pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_GNU except: @@ -274,22 +266,6 @@ Nonlocal_Damage_DetectChanges: - master - release -grid_all_restart: - stage: grid - script: grid_all_restart/test.py - except: - - master - - release - -grid_all_restartMPI: - stage: grid - script: - - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel - - grid_all_restartMPI/test.py - except: - - master - - release - Plasticity_DetectChanges: stage: grid script: Plasticity_DetectChanges/test.py diff --git a/PRIVATE b/PRIVATE index 281e7eb84..2105ed1c6 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 281e7eb84f76a2974a50eb54faf35ea25ec89b20 +Subproject commit 2105ed1c6e4800050010ca4d73b1882022f81551 diff --git a/processing/pre/geom_fromMinimalSurface.py b/processing/pre/geom_fromMinimalSurface.py deleted file mode 100755 index eb0cdcc3b..000000000 --- a/processing/pre/geom_fromMinimalSurface.py +++ /dev/null @@ -1,69 +0,0 @@ -#!/usr/bin/env python3 - -import os -import sys -from optparse import OptionParser - -import damask - - -scriptName = os.path.splitext(os.path.basename(__file__))[0] -scriptID = ' '.join([scriptName,damask.version]) - - -minimal_surfaces = list(damask.Geom._minimal_surface.keys()) - -# -------------------------------------------------------------------- -# MAIN -# -------------------------------------------------------------------- - -parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile]', description = """ -Generate a bicontinuous structure of given type. - -""", version = scriptID) - - -parser.add_option('-t','--type', - dest = 'type', - choices = minimal_surfaces, metavar = 'string', - help = 'type of minimal surface [primitive] {%s}' %(','.join(minimal_surfaces))) -parser.add_option('-f','--threshold', - dest = 'threshold', - type = 'float', metavar = 'float', - help = 'threshold value defining minimal surface [%default]') -parser.add_option('-g', '--grid', - dest = 'grid', - type = 'int', nargs = 3, metavar = 'int int int', - help = 'a,b,c grid of hexahedral box [%default]') -parser.add_option('-s', '--size', - dest = 'size', - type = 'float', nargs = 3, metavar = 'float float float', - help = 'x,y,z size of hexahedral box [%default]') -parser.add_option('-p', '--periods', - dest = 'periods', - type = 'int', metavar = 'int', - help = 'number of repetitions of unit cell [%default]') -parser.add_option('--m', - dest = 'microstructure', - type = 'int', nargs = 2, metavar = 'int int', - help = 'two microstructure indices to be used [%default]') - -parser.set_defaults(type = minimal_surfaces[0], - threshold = 0.0, - periods = 1, - grid = (16,16,16), - size = (1.0,1.0,1.0), - microstructure = (1,2), - ) - -(options,filename) = parser.parse_args() - - -name = None if filename == [] else filename[0] -damask.util.report(scriptName,name) - -geom=damask.Geom.from_minimal_surface(options.grid,options.size,options.type,options.threshold, - options.periods,options.microstructure) -damask.util.croak(geom) - -geom.save_ASCII(sys.stdout if name is None else name) diff --git a/python/damask/_environment.py b/python/damask/_environment.py index 9983a91aa..1aa5e8384 100644 --- a/python/damask/_environment.py +++ b/python/damask/_environment.py @@ -3,10 +3,6 @@ from pathlib import Path class Environment: - def __init__(self): - """Do Nothing.""" - pass - @property def screen_size(self): width = 1024 @@ -43,8 +39,3 @@ class Environment: def root_dir(self): """Return DAMASK root path.""" return Path(__file__).parents[2] - - - # for compatibility - def rootDir(self): - return str(self.root_dir) diff --git a/python/damask/_table.py b/python/damask/_table.py index e90650eea..c05fa71a7 100644 --- a/python/damask/_table.py +++ b/python/damask/_table.py @@ -31,7 +31,7 @@ class Table: def __repr__(self): """Brief overview.""" - return util.srepr(self.comments)+'\n'+self.data.__repr__() + return '\n'.join(['# '+c for c in self.comments])+'\n'+self.data.__repr__() def __len__(self): """Number of rows.""" @@ -159,7 +159,7 @@ class Table: comments = [util.execution_stamp('Table','from_ang')] for line in content: if line.startswith('#'): - comments.append(line.strip()) + comments.append(line.split('#',1)[1].strip()) else: break @@ -222,6 +222,7 @@ class Table: dup.data[label] = data.reshape(dup.data[label].shape) return dup + def add(self,label,data,info=None): """ Add column data. diff --git a/src/DAMASK_interface.f90 b/src/DAMASK_interface.f90 index 3e3f981e2..41f421eb8 100644 --- a/src/DAMASK_interface.f90 +++ b/src/DAMASK_interface.f90 @@ -127,9 +127,9 @@ subroutine DAMASK_interface_init if (err /= 0) call quit(1) select case(trim(arg)) ! extract key case ('-h','--help') - print'(a)', ' #######################################################################' + print'(/,a)',' #######################################################################' print'(a)', ' DAMASK Command Line Interface:' - print'(a)', ' For PETSc-based solvers for the Düsseldorf Advanced Material Simulation Kit' + print'(a)', ' Düsseldorf Advanced Material Simulation Kit with PETSc-based solvers' print'(a,/)',' #######################################################################' print'(a,/)',' Valid command line switches:' print'(a)', ' --geom (-g, --geometry)' diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarisation.f90 index ca92f62f4..053d958ad 100644 --- a/src/grid/grid_mech_spectral_polarisation.f90 +++ b/src/grid/grid_mech_spectral_polarisation.f90 @@ -498,7 +498,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm err_div/divTol, ' (',err_div, ' / m, tol = ',divTol,')' print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error curl = ', & err_curl/curlTol,' (',err_curl,' -, tol = ',curlTol,')' - print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', & + print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', & err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')' print'(/,a)', ' ===========================================================================' flush(IO_STDOUT) diff --git a/src/mesh/DAMASK_mesh.f90 b/src/mesh/DAMASK_mesh.f90 index bfa8d22ce..1e353892c 100644 --- a/src/mesh/DAMASK_mesh.f90 +++ b/src/mesh/DAMASK_mesh.f90 @@ -20,7 +20,7 @@ program DAMASK_mesh use discretization_mesh use FEM_Utilities use mesh_mech_FEM - + implicit none !-------------------------------------------------------------------------------------------------- @@ -56,7 +56,7 @@ program DAMASK_mesh totalIncsCounter = 0, & !< total # of increments statUnit = 0, & !< file unit for statistics output stagIter, & - component + component class(tNode), pointer :: & num_mesh character(len=pStringLen), dimension(:), allocatable :: fileContent @@ -80,7 +80,7 @@ program DAMASK_mesh call CPFEM_initAll print'(/,a)', ' <<<+- DAMASK_mesh init -+>>>'; flush(IO_STDOUT) -!--------------------------------------------------------------------- +!--------------------------------------------------------------------- ! reading field information from numerics file and do sanity checks num_mesh => config_numerics%get('mesh', defaultVal=emptyDict) stagItMax = num_mesh%get_asInt('maxStaggeredIter',defaultVal=10) @@ -100,7 +100,7 @@ program DAMASK_mesh do l = 1, size(fileContent) line = fileContent(l) if (IO_isBlank(line)) cycle ! skip empty lines - + chunkPos = IO_stringPos(line) do i = 1, chunkPos(1) ! reading compulsory parameters for loadcase select case (IO_lc(IO_stringValue(line,chunkPos,i))) @@ -109,15 +109,16 @@ program DAMASK_mesh end select enddo ! count all identifiers to allocate memory and do sanity check enddo - - allocate (loadCases(N_def)) - + + if(N_def < 1) call IO_error(error_ID = 837) + allocate(loadCases(N_def)) + do i = 1, size(loadCases) allocate(loadCases(i)%fieldBC(nActiveFields)) field = 1 loadCases(i)%fieldBC(field)%ID = FIELD_MECH_ID enddo - + do i = 1, size(loadCases) do field = 1, nActiveFields select case (loadCases(i)%fieldBC(field)%ID) @@ -133,21 +134,21 @@ program DAMASK_mesh case (3) loadCases(i)%fieldBC(field)%componentBC(component)%ID = COMPONENT_MECH_Z_ID end select - enddo + enddo end select do component = 1, loadCases(i)%fieldBC(field)%nComponents allocate(loadCases(i)%fieldBC(field)%componentBC(component)%Value(mesh_Nboundaries), source = 0.0_pReal) allocate(loadCases(i)%fieldBC(field)%componentBC(component)%Mask (mesh_Nboundaries), source = .false.) enddo - enddo - enddo + enddo + enddo !-------------------------------------------------------------------------------------------------- ! reading the load case and assign values to the allocated data structure do l = 1, size(fileContent) line = fileContent(l) if (IO_isBlank(line)) cycle ! skip empty lines - + chunkPos = IO_stringPos(line) do i = 1, chunkPos(1) select case (IO_lc(IO_stringValue(line,chunkPos,i))) @@ -161,7 +162,7 @@ program DAMASK_mesh do faceSet = 1, mesh_Nboundaries if (mesh_boundaries(faceSet) == currentFace) currentFaceSet = faceSet enddo - if (currentFaceSet < 0) call IO_error(error_ID = errorID, ext_msg = 'invalid BC') + if (currentFaceSet < 0) call IO_error(error_ID = 837, ext_msg = 'invalid BC') case('t','time','delta') ! increment time loadCases(currentLoadCase)%time = IO_floatValue(line,chunkPos,i+1) case('n','incs','increments','steps') ! number of increments @@ -170,7 +171,7 @@ program DAMASK_mesh loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1) loadCases(currentLoadCase)%logscale = 1 case('freq','frequency','outputfreq') ! frequency of result writings - loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,chunkPos,i+1) + loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,chunkPos,i+1) case('guessreset','dropguessing') loadCases(currentLoadCase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory @@ -185,7 +186,7 @@ program DAMASK_mesh case('z') ID = COMPONENT_MECH_Z_ID end select - + do field = 1, nActiveFields if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_MECH_ID) then do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents @@ -197,11 +198,11 @@ program DAMASK_mesh endif enddo endif - enddo + enddo end select enddo enddo - + !-------------------------------------------------------------------------------------------------- ! consistency checks and output of load case loadCases(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadCase @@ -215,17 +216,17 @@ program DAMASK_mesh select case (loadCases(currentLoadCase)%fieldBC(field)%ID) case(FIELD_MECH_ID) print'(a)', ' Field '//trim(FIELD_MECH_label) - + end select do faceSet = 1, mesh_Nboundaries do component = 1, loadCases(currentLoadCase)%fieldBC(field)%nComponents if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask(faceSet)) & print'(a,i2,a,i2,a,f12.7)', ' Face ', mesh_boundaries(faceSet), & - ' Component ', component, & + ' Component ', component, & ' Value ', loadCases(currentLoadCase)%fieldBC(field)% & componentBC(component)%Value(faceSet) enddo - enddo + enddo enddo print'(a,f12.6)', ' time: ', loadCases(currentLoadCase)%time if (loadCases(currentLoadCase)%incs < 1) errorID = 835 ! non-positive incs count @@ -244,7 +245,7 @@ program DAMASK_mesh case(FIELD_MECH_ID) call FEM_mech_init(loadCases(1)%fieldBC(field)) end select - enddo + enddo if (worldrank == 0) then open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE') @@ -254,9 +255,9 @@ program DAMASK_mesh loadCaseLooping: do currentLoadCase = 1, size(loadCases) time0 = time ! load case start time guess = loadCases(currentLoadCase)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc - + incLooping: do inc = 1, loadCases(currentLoadCase)%incs - totalIncsCounter = totalIncsCounter + 1 + totalIncsCounter = totalIncsCounter + 1 !-------------------------------------------------------------------------------------------------- ! forwarding time @@ -266,7 +267,7 @@ program DAMASK_mesh else if (currentLoadCase == 1) then ! 1st load case of logarithmic scale if (inc == 1) then ! 1st inc of 1st load case of logarithmic scale - timeinc = loadCases(1)%time*(2.0_pReal**real( 1-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd + timeinc = loadCases(1)%time*(2.0_pReal**real( 1-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd else ! not-1st inc of 1st load case of logarithmic scale timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1-loadCases(1)%incs ,pReal)) endif @@ -287,7 +288,7 @@ program DAMASK_mesh remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time time = time + timeinc ! forward target time stepFraction = stepFraction + 1 ! count step - + !-------------------------------------------------------------------------------------------------- ! report begin of new step print'(/,a)', ' ###########################################################################' @@ -310,8 +311,8 @@ program DAMASK_mesh guess,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(field)) end select - enddo - + enddo + !-------------------------------------------------------------------------------------------------- ! solve fields stagIter = 0 @@ -332,10 +333,10 @@ program DAMASK_mesh stagIterate = stagIter < stagItMax & .and. all(solres(:)%converged) & .and. .not. all(solres(:)%stagConverged) ! stationary with respect to staggered iteration - enddo - -! check solution - cutBack = .False. + enddo + +! check solution + cutBack = .False. if(.not. all(solres(:)%converged .and. solres(:)%stagConverged)) then ! no solution found if (cutBackLevel < maxCutBack) then ! do cut back print'(/,a)', ' cut back detected' @@ -344,7 +345,7 @@ program DAMASK_mesh cutBackLevel = cutBackLevel + 1 time = time - timeinc ! rewind time timeinc = timeinc/2.0_pReal - else ! default behavior, exit if spectral solver does not converge + else ! default behavior, exit if spectral solver does not converge call IO_warning(850) call quit(1) ! quit endif @@ -374,8 +375,8 @@ program DAMASK_mesh enddo incLooping enddo loadCaseLooping - - + + !-------------------------------------------------------------------------------------------------- ! report summary of whole calculation print'(/,a)', ' ###########################################################################' diff --git a/src/mesh/discretization_mesh.f90 b/src/mesh/discretization_mesh.f90 index bc96951a1..7dbd05e46 100644 --- a/src/mesh/discretization_mesh.f90 +++ b/src/mesh/discretization_mesh.f90 @@ -17,6 +17,7 @@ module discretization_mesh use IO use config use discretization + use results use FEsolving use FEM_quadrature use YAML_types @@ -182,6 +183,10 @@ subroutine discretization_mesh_init(restart) reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]), & mesh_node0) + call results_openJobFile + call results_closeGroup(results_addGroup('geometry')) + call results_closeJobFile + end subroutine discretization_mesh_init