diff --git a/python/damask/VERSION b/python/damask/VERSION index 5041b8cde..6de98cde2 100644 --- a/python/damask/VERSION +++ b/python/damask/VERSION @@ -1 +1 @@ -v3.0.0-alpha5-638-g1ecbeb692 +v3.0.0-alpha5-651-gd4f711416 diff --git a/python/damask/_configmaterial.py b/python/damask/_configmaterial.py index 01d85f6a4..725567b7f 100644 --- a/python/damask/_configmaterial.py +++ b/python/damask/_configmaterial.py @@ -178,8 +178,9 @@ class ConfigMaterial(Config): table : damask.Table Table that contains material information. **kwargs - Keyword arguments where the key is the name and the value specifies - the label of the data column in the table. + Keyword arguments where the key is the property name and + the value specifies either the label of the data column in the table + or a constant value. Returns ------- @@ -211,8 +212,23 @@ class ConfigMaterial(Config): homogenization: {} phase: {} + >>> cm.from_table(t,O='qu',phase='phase',homogenization='single_crystal') + material: + - constituents: + - O: [0.19, 0.8, 0.24, -0.51] + v: 1.0 + phase: Aluminum + homogenization: single_crystal + - constituents: + - O: [0.8, 0.19, 0.24, -0.51] + v: 1.0 + phase: Steel + homogenization: single_crystal + homogenization: {} + phase: {} + """ - kwargs_ = {k:table.get(v) for k,v in kwargs.items()} + kwargs_ = {k:table.get(v) if v in table.labels else np.atleast_2d([v]*len(table)).T for k,v in kwargs.items()} _,idx = np.unique(np.hstack(list(kwargs_.values())),return_index=True,axis=0) idx = np.sort(idx) diff --git a/python/damask/_table.py b/python/damask/_table.py index e592a5c7c..2549ab689 100644 --- a/python/damask/_table.py +++ b/python/damask/_table.py @@ -44,6 +44,13 @@ class Table: return '\n'.join(['# '+c for c in self.comments])+'\n'+data_repr + def __eq__(self, + other: object) -> bool: + """Compare to other Table.""" + return NotImplemented if not isinstance(other,Table) else \ + self.shapes == other.shapes and self.data.equals(other.data) + + def __getitem__(self, item: Union[slice, Tuple[slice, ...]]) -> 'Table': """ @@ -75,20 +82,22 @@ class Table: colB colA 0 1 0 2 7 6 - >>> tbl[1:2,'colB'] + >>> tbl[[True,False,False,True],'colB'] colB - 1 4 - 2 7 + 0 1 + 3 10 """ - item = (item,slice(None,None,None)) if isinstance(item,slice) else \ - item if isinstance(item[0],slice) else \ - (slice(None,None,None),item) - sliced = self.data.loc[item] - cols = np.array(sliced.columns if isinstance(sliced,pd.core.frame.DataFrame) else [item[1]]) + item_ = (item,slice(None,None,None)) if isinstance(item,(slice,np.ndarray)) else \ + (np.array(item),slice(None,None,None)) if isinstance(item,list) and np.array(item).dtype == np.bool_ else \ + (np.array(item[0]),item[1]) if isinstance(item[0],list) else \ + item if isinstance(item[0],(slice,np.ndarray)) else \ + (slice(None,None,None),item) + sliced = self.data.loc[item_] + cols = np.array(sliced.columns if isinstance(sliced,pd.core.frame.DataFrame) else [item_[1]]) _,idx = np.unique(cols,return_index=True) return self.__class__(data=sliced, - shapes = {k:self.shapes[k] for k in cols[np.sort(idx)]}, + shapes={k:self.shapes[k] for k in cols[np.sort(idx)]}, comments=self.comments) @@ -363,9 +372,9 @@ class Table: label : str Column label. data : numpy.ndarray - New data. + Replacement data. info : str, optional - Human-readable information about the new data. + Human-readable information about the modified data. Returns ------- @@ -398,9 +407,9 @@ class Table: label : str Column label. data : numpy.ndarray - Modified data. + New data. info : str, optional - Human-readable information about the modified data. + Human-readable information about the new data. Returns ------- @@ -476,7 +485,7 @@ class Table: labels: Union[str, List[str]], ascending: Union[bool, List[bool]] = True) -> 'Table': """ - Sort table by values of given labels. + Sort table by data of given columns. Parameters ---------- diff --git a/python/tests/test_ConfigMaterial.py b/python/tests/test_ConfigMaterial.py index a713b636f..b8b5df52a 100644 --- a/python/tests/test_ConfigMaterial.py +++ b/python/tests/test_ConfigMaterial.py @@ -96,6 +96,18 @@ class TestConfigMaterial: for i,m in enumerate(c['material']): assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all() + def test_from_table_with_constant(self): + N = np.random.randint(3,10) + a = np.vstack((np.hstack((np.arange(N),np.arange(N)[::-1])), + np.ones(N*2),np.zeros(N*2),np.ones(N*2),np.ones(N*2), + np.ones(N*2), + )).T + t = Table(a,{'varying':1,'constant':4,'ones':1}) + c = ConfigMaterial.from_table(t,**{'phase':'varying','O':'constant','homogenization':1}) + assert len(c['material']) == N + for i,m in enumerate(c['material']): + assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all() + @pytest.mark.parametrize('N,n,kw',[ (1,1,{'phase':'Gold', 'O':[1,0,0,0], diff --git a/python/tests/test_Table.py b/python/tests/test_Table.py index 62eb6d63b..1f89026a3 100644 --- a/python/tests/test_Table.py +++ b/python/tests/test_Table.py @@ -59,10 +59,14 @@ class TestTable: @pytest.mark.parametrize('N',[1,3,4]) def test_slice(self,default,N): + mask = np.random.choice([True,False],len(default)) assert len(default[:N]) == 1+N assert len(default[:N,['F','s']]) == 1+N + assert len(default[mask,['F','s']]) == np.count_nonzero(mask) + assert default[mask,['F','s']] == default[mask][['F','s']] == default[['F','s']][mask] + assert default[np.logical_not(mask),['F','s']] != default[mask][['F','s']] assert default[N:].get('F').shape == (len(default)-N,3,3) - assert (default[:N,['v','s']].data == default['v','s'][:N].data).all().all() + assert default[:N,['v','s']].data.equals(default['v','s'][:N].data) @pytest.mark.parametrize('mode',['str','path']) def test_write_read(self,default,tmp_path,mode): diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90 index 34a976644..2a675c9b6 100644 --- a/src/grid/spectral_utilities.f90 +++ b/src/grid/spectral_utilities.f90 @@ -31,7 +31,7 @@ module spectral_utilities !-------------------------------------------------------------------------------------------------- ! grid related information real(pReal), protected, public :: wgt !< weighting factor 1/Nelems - integer, protected, public :: grid1Red !< cells(1)/2 + integer, protected, public :: cells1Red !< cells(1)/2 real(pReal), protected, public, dimension(3) :: scaledGeomSize !< scaled geometry size for calculation of divergence !-------------------------------------------------------------------------------------------------- @@ -201,7 +201,7 @@ subroutine spectral_utilities_init num_grid%get_asString('PETSc_options',defaultVal=''),err_PETSc) CHKERRQ(err_PETSc) - grid1Red = cells(1)/2 + 1 + cells1Red = cells(1)/2 + 1 wgt = 1.0/real(product(cells),pReal) num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file @@ -265,8 +265,8 @@ subroutine spectral_utilities_init gridFFTW = int(cells,C_INTPTR_T) alloc_local = fftw_mpi_local_size_3d(gridFFTW(3), gridFFTW(2), gridFFTW(1)/2 +1, & PETSC_COMM_WORLD, local_K, local_K_offset) - allocate (xi1st (3,grid1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension - allocate (xi2nd (3,grid1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension + allocate (xi1st (3,cells1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension + allocate (xi2nd (3,cells1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension tensorField = fftw_alloc_complex(tensorSize*alloc_local) call c_f_pointer(tensorField, tensorField_real, [3_C_INTPTR_T,3_C_INTPTR_T, & @@ -333,7 +333,7 @@ subroutine spectral_utilities_init do j = 1, cells(2) k_s(2) = j - 1 if (j > cells(2)/2 + 1) k_s(2) = k_s(2) - cells(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1 - do i = 1, grid1Red + do i = 1, cells1Red k_s(1) = i - 1 ! symmetry, junst running from 0,1,...,N/2,N/2+1 xi2nd(1:3,i,j,k-cells3Offset) = utilities_getFreqDerivative(k_s) where(mod(cells,2)==0 .and. [i,j,k] == cells/2+1 .and. & @@ -347,7 +347,7 @@ subroutine spectral_utilities_init if (num%memory_efficient) then ! allocate just single fourth order tensor allocate (gamma_hat(3,3,3,3,1,1,1), source = cmplx(0.0_pReal,0.0_pReal,pReal)) else ! precalculation of gamma_hat field - allocate (gamma_hat(3,3,3,3,grid1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal)) + allocate (gamma_hat(3,3,3,3,cells1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal)) endif end subroutine spectral_utilities_init @@ -362,7 +362,7 @@ end subroutine spectral_utilities_init subroutine utilities_updateGamma(C) real(pReal), intent(in), dimension(3,3,3,3) :: C !< input stiffness to store as reference stiffness - complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx + complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx real(pReal), dimension(6,6) :: A, A_inv integer :: & i, j, k, & @@ -372,27 +372,40 @@ subroutine utilities_updateGamma(C) C_ref = C if (.not. num%memory_efficient) then - gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A - do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, grid1Red + gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A + !$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err) + do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, cells1Red if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 - do concurrent (l = 1:3, m = 1:3) +#ifndef __INTEL_COMPILER + do concurrent(l = 1:3, m = 1:3) xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset) end do do concurrent(l = 1:3, m = 1:3) - temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) + temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) end do - A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re - A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im +#else + forall(l = 1:3, m = 1:3) & + xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset) + forall(l = 1:3, m = 1:3) & + temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) +#endif + A(1:3,1:3) = temp33_cmplx%re; A(4:6,4:6) = temp33_cmplx%re + A(1:3,4:6) = temp33_cmplx%im; A(4:6,1:3) = -temp33_cmplx%im if (abs(math_det33(A(1:3,1:3))) > 1e-16) then call math_invert(A_inv, err, A) - temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal) + temp33_cmplx = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal) +#ifndef __INTEL_COMPILER do concurrent(l=1:3, m=1:3, n=1:3, o=1:3) - gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_complex(l,n)* & - conjg(-xi1st(o,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset) + gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_cmplx(l,n) * xiDyad_cmplx(o,m) end do +#else + forall(l=1:3, m=1:3, n=1:3, o=1:3) & + gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_cmplx(l,n) * xiDyad_cmplx(o,m) +#endif end if end if end do; end do; end do + !$OMP END PARALLEL DO endif end subroutine utilities_updateGamma @@ -405,7 +418,7 @@ end subroutine utilities_updateGamma !-------------------------------------------------------------------------------------------------- subroutine utilities_FFTtensorForward - tensorField_real(1:3,1:3,cells(1)+1:grid1Red*2,:,:) = 0.0_pReal + tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier) end subroutine utilities_FFTtensorForward @@ -429,7 +442,7 @@ end subroutine utilities_FFTtensorBackward !-------------------------------------------------------------------------------------------------- subroutine utilities_FFTscalarForward - scalarField_real(cells(1)+1:grid1Red*2,:,:) = 0.0_pReal + scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier) end subroutine utilities_FFTscalarForward @@ -454,7 +467,7 @@ end subroutine utilities_FFTscalarBackward !-------------------------------------------------------------------------------------------------- subroutine utilities_FFTvectorForward - vectorField_real(1:3,cells(1)+1:grid1Red*2,:,:) = 0.0_pReal + vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier) end subroutine utilities_FFTvectorForward @@ -478,7 +491,7 @@ end subroutine utilities_FFTvectorBackward subroutine utilities_fourierGammaConvolution(fieldAim) real(pReal), intent(in), dimension(3,3) :: fieldAim !< desired average value of the field after convolution - complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx + complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx real(pReal), dimension(6,6) :: A, A_inv integer :: & @@ -493,38 +506,61 @@ subroutine utilities_fourierGammaConvolution(fieldAim) !-------------------------------------------------------------------------------------------------- ! do the actual spectral method calculation (mechanical equilibrium) memoryEfficient: if (num%memory_efficient) then - do k = 1, cells3; do j = 1, cells(2); do i = 1, grid1Red + !$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err,gamma_hat) + do k = 1, cells3; do j = 1, cells(2); do i = 1, cells1Red if (any([i,j,k+cells3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 +#ifndef __INTEL_COMPILER do concurrent(l = 1:3, m = 1:3) xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k) end do do concurrent(l = 1:3, m = 1:3) - temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) + temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) end do - A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re - A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im +#else + forall(l = 1:3, m = 1:3) & + xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k) + forall(l = 1:3, m = 1:3) & + temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) +#endif + A(1:3,1:3) = temp33_cmplx%re; A(4:6,4:6) = temp33_cmplx%re + A(1:3,4:6) = temp33_cmplx%im; A(4:6,1:3) = -temp33_cmplx%im if (abs(math_det33(A(1:3,1:3))) > 1e-16) then call math_invert(A_inv, err, A) - temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal) + temp33_cmplx = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal) +#ifndef __INTEL_COMPILER do concurrent(l=1:3, m=1:3, n=1:3, o=1:3) - gamma_hat(l,m,n,o,1,1,1) = temp33_complex(l,n)*conjg(-xi1st(o,i,j,k))*xi1st(m,i,j,k) + gamma_hat(l,m,n,o,1,1,1) = temp33_cmplx(l,n)*xiDyad_cmplx(o,m) end do + do concurrent(l = 1:3, m = 1:3) + temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k)) + end do +#else + forall(l=1:3, m=1:3, n=1:3, o=1:3) & + gamma_hat(l,m,n,o,1,1,1) = temp33_cmplx(l,n)*xiDyad_cmplx(o,m) + forall(l = 1:3, m = 1:3) & + temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k)) +#endif + tensorField_fourier(1:3,1:3,i,j,k) = temp33_cmplx else - gamma_hat(1:3,1:3,1:3,1:3,1,1,1) = cmplx(0.0_pReal,0.0_pReal,pReal) + tensorField_fourier(1:3,1:3,i,j,k) = cmplx(0.0_pReal,0.0_pReal,pReal) end if - do concurrent(l = 1:3, m = 1:3) - temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k)) - end do - tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex end if end do; end do; end do + !$OMP END PARALLEL DO else memoryEfficient - do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red + !$OMP PARALLEL DO PRIVATE(l,m,temp33_cmplx) + do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red +#ifndef __INTEL_COMPILER do concurrent(l = 1:3, m = 1:3) - temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k) * tensorField_fourier(1:3,1:3,i,j,k)) + temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k)*tensorField_fourier(1:3,1:3,i,j,k)) end do - tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex +#else + forall(l = 1:3, m = 1:3) & + temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k)*tensorField_fourier(1:3,1:3,i,j,k)) +#endif + tensorField_fourier(1:3,1:3,i,j,k) = temp33_cmplx end do; end do; end do + !$OMP END PARALLEL DO end if memoryEfficient if (cells3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal) @@ -544,12 +580,14 @@ subroutine utilities_fourierGreenConvolution(D_ref, mu_ref, Delta_t) !-------------------------------------------------------------------------------------------------- ! do the actual spectral method calculation - do k = 1, cells3; do j = 1, cells(2) ;do i = 1, grid1Red + !$OMP PARALLEL DO PRIVATE(GreenOp_hat) + do k = 1, cells3; do j = 1, cells(2) ;do i = 1, cells1Red GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal) & / (cmplx(mu_ref,0.0_pReal,pReal) + cmplx(Delta_t,0.0_pReal) & * sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k)))) scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k)*GreenOp_hat enddo; enddo; enddo + !$OMP END PARALLEL DO end subroutine utilities_fourierGreenConvolution @@ -572,7 +610,7 @@ real(pReal) function utilities_divergenceRMS() ! calculating RMS divergence criterion in Fourier space utilities_divergenceRMS = 0.0_pReal do k = 1, cells3; do j = 1, cells(2) - do i = 2, grid1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice. + do i = 2, cells1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice. utilities_divergenceRMS = utilities_divergenceRMS & + 2.0_pReal*(sum (real(matmul(tensorField_fourier(1:3,1:3,i,j,k), & ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2, i.e. do not take square root and square again conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2) & ! --> sum squared L_2 norm of vector @@ -584,10 +622,10 @@ real(pReal) function utilities_divergenceRMS() conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) & + sum(aimag(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), & conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) & - + sum( real(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & - conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2) & - + sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & - conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2) + + sum( real(matmul(tensorField_fourier(1:3,1:3,cells1Red,j,k), & + conjg(-xi1st(1:3,cells1Red,j,k))*rescaledGeom))**2) & + + sum(aimag(matmul(tensorField_fourier(1:3,1:3,cells1Red,j,k), & + conjg(-xi1st(1:3,cells1Red,j,k))*rescaledGeom))**2) enddo; enddo if (cells(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of cells(1) == 1 call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI) @@ -617,7 +655,7 @@ real(pReal) function utilities_curlRMS() utilities_curlRMS = 0.0_pReal do k = 1, cells3; do j = 1, cells(2); - do i = 2, grid1Red - 1 + do i = 2, cells1Red - 1 do l = 1, 3 curl_fourier(l,1) = (+tensorField_fourier(l,3,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2) & -tensorField_fourier(l,2,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3)) @@ -640,12 +678,12 @@ real(pReal) function utilities_curlRMS() utilities_curlRMS = utilities_curlRMS & + sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (DC) does not have a conjugate complex counterpart (if cells(1) /= 1) do l = 1, 3 - curl_fourier = (+tensorField_fourier(l,3,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2) & - -tensorField_fourier(l,2,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3)) - curl_fourier = (+tensorField_fourier(l,1,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3) & - -tensorField_fourier(l,3,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1)) - curl_fourier = (+tensorField_fourier(l,2,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1) & - -tensorField_fourier(l,1,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2)) + curl_fourier = (+tensorField_fourier(l,3,cells1Red,j,k)*xi1st(2,cells1Red,j,k)*rescaledGeom(2) & + -tensorField_fourier(l,2,cells1Red,j,k)*xi1st(3,cells1Red,j,k)*rescaledGeom(3)) + curl_fourier = (+tensorField_fourier(l,1,cells1Red,j,k)*xi1st(3,cells1Red,j,k)*rescaledGeom(3) & + -tensorField_fourier(l,3,cells1Red,j,k)*xi1st(1,cells1Red,j,k)*rescaledGeom(1)) + curl_fourier = (+tensorField_fourier(l,2,cells1Red,j,k)*xi1st(1,cells1Red,j,k)*rescaledGeom(1) & + -tensorField_fourier(l,1,cells1Red,j,k)*xi1st(2,cells1Red,j,k)*rescaledGeom(2)) enddo utilities_curlRMS = utilities_curlRMS & + sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (Nyquist) does not have a conjugate complex counterpart (if cells(1) /= 1) @@ -736,9 +774,10 @@ subroutine utilities_fourierScalarGradient() integer :: i, j, k - do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red + + do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k) ! ToDo: no -conjg? - enddo; enddo; enddo + end do; end do; end do end subroutine utilities_fourierScalarGradient @@ -748,11 +787,9 @@ end subroutine utilities_fourierScalarGradient !-------------------------------------------------------------------------------------------------- subroutine utilities_fourierVectorDivergence() - integer :: i, j, k - do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red - scalarField_fourier(i,j,k) = sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k))) - enddo; enddo; enddo + scalarField_fourier(1:cells1Red,1:cells(2),1:cells3) = sum(vectorField_fourier(1:3,1:cells1Red,1:cells(2),1:cells3) & + *conjg(-xi1st),1) end subroutine utilities_fourierVectorDivergence @@ -764,11 +801,12 @@ subroutine utilities_fourierVectorGradient() integer :: i, j, k, m, n - do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red + + do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red do m = 1, 3; do n = 1, 3 tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k) - enddo; enddo - enddo; enddo; enddo + end do; end do + end do; end do; end do end subroutine utilities_fourierVectorGradient @@ -780,9 +818,10 @@ subroutine utilities_fourierTensorDivergence() integer :: i, j, k - do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red + + do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red vectorField_fourier(:,i,j,k) = matmul(tensorField_fourier(:,:,i,j,k),conjg(-xi1st(:,i,j,k))) - enddo; enddo; enddo + end do; end do; end do end subroutine utilities_fourierTensorDivergence @@ -884,11 +923,10 @@ pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate) real(pReal), dimension(3,3,cells(1),cells(2),cells3) :: & utilities_calculateRate - if (heterogeneous) then - utilities_calculateRate = (field-field0) / dt - else - utilities_calculateRate = spread(spread(spread(avRate,3,cells(1)),4,cells(2)),5,cells3) - endif + + utilities_calculateRate = merge((field-field0) / dt, & + spread(spread(spread(avRate,3,cells(1)),4,cells(2)),5,cells3), & + heterogeneous) end function utilities_calculateRate @@ -980,6 +1018,7 @@ end function utilities_getFreqDerivative subroutine utilities_updateCoords(F) real(pReal), dimension(3,3,cells(1),cells(2),cells3), intent(in) :: F + real(pReal), dimension(3, cells(1),cells(2),cells3) :: IPcoords real(pReal), dimension(3, cells(1),cells(2),cells3+2) :: IPfluct_padded ! Fluctuations of cell center displacement (padded along z for MPI) real(pReal), dimension(3, cells(1)+1,cells(2)+1,cells3+1) :: nodeCoords @@ -1010,20 +1049,23 @@ subroutine utilities_updateCoords(F) 1, 1, 1, & 0, 1, 1 ], [3,8]) + step = geomSize/real(cells, pReal) !-------------------------------------------------------------------------------------------------- ! integration in Fourier space to get fluctuations of cell center discplacements tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = F call utilities_FFTtensorForward() - do k = 1, cells3; do j = 1, cells(2); do i = 1, grid1Red + !$OMP PARALLEL DO + do k = 1, cells3; do j = 1, cells(2); do i = 1, cells1Red if (any([i,j,k+cells3Offset] /= 1)) then vectorField_fourier(1:3,i,j,k) = matmul(tensorField_fourier(1:3,1:3,i,j,k),xi2nd(1:3,i,j,k)) & / sum(conjg(-xi2nd(1:3,i,j,k))*xi2nd(1:3,i,j,k)) * cmplx(wgt,0.0,pReal) else vectorField_fourier(1:3,i,j,k) = cmplx(0.0,0.0,pReal) - endif - enddo; enddo; enddo + end if + end do; end do; end do + !$OMP END PARALLEL DO call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real) @@ -1041,7 +1083,7 @@ subroutine utilities_updateCoords(F) 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_INTEGER_KIND,MPI_COMM_WORLD,request(1),err_MPI) + 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(:,:,:,cells3+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' @@ -1049,7 +1091,7 @@ subroutine utilities_updateCoords(F) ! send top layer to process above call MPI_Isend(IPfluct_padded(:,:,:,cells3+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) + 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,err_MPI) diff --git a/src/math.f90 b/src/math.f90 index dd4690672..75b9ddea2 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -262,9 +262,8 @@ pure function math_identity4th() math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k)) enddo #else - do i=1,3; do j=1,3; do k=1,3; do l=1,3 + forall(i=1:3, j=1:3, k=1:3, l=1:3) & math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k)) - enddo; enddo; enddo; enddo #endif end function math_identity4th @@ -338,9 +337,7 @@ pure function math_outer(A,B) math_outer(i,j) = A(i)*B(j) enddo #else - do i=1,size(A,1); do j=1,size(B,1) - math_outer(i,j) = A(i)*B(j) - enddo; enddo + forall(i=1:size(A,1), j=1:size(B,1)) math_outer(i,j) = A(i)*B(j) #endif end function math_outer @@ -387,9 +384,7 @@ pure function math_mul3333xx33(A,B) math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3)) enddo #else - do i=1,3; do j=1,3 - math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3)) - enddo; enddo + forall (i=1:3, j=1:3) math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3)) #endif end function math_mul3333xx33 @@ -411,9 +406,7 @@ pure function math_mul3333xx3333(A,B) math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l)) enddo #else - do i=1,3; do j=1,3; do k=1,3; do l=1,3 - math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l)) - enddo; enddo; enddo; enddo + forall(i=1:3, j=1:3, k=1:3, l=1:3) math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l)) #endif end function math_mul3333xx3333 @@ -752,9 +745,7 @@ pure function math_3333to99(m3333) math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) enddo #else - do i=1,9; do j=1,9 - math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) - enddo; enddo + forall(i=1:9, j=1:9) math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) #endif end function math_3333to99 @@ -775,9 +766,7 @@ pure function math_99to3333(m99) math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j) enddo #else - do i=1,9; do j=1,9 - math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j) - enddo; enddo + forall(i=1:9, j=1:9) math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j) #endif end function math_99to3333 @@ -810,9 +799,7 @@ pure function math_sym3333to66(m3333,weighted) math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j)) enddo #else - do i=1,6; do j=1,6 - math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j)) - enddo; enddo + forall(i=1:6, j=1:6) math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j)) #endif end function math_sym3333to66 @@ -950,9 +937,7 @@ pure function math_3333toVoigt66_stiffness(C) result(C_tilde) C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j)) end do #else - do i=1,6; do j=1,6 - C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j)) - end do; end do + forall(i=1:6, j=1:6) C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j)) #endif end function math_3333toVoigt66_stiffness diff --git a/src/phase_mechanical_plastic.f90 b/src/phase_mechanical_plastic.f90 index 72b67ef64..3915c3b2d 100644 --- a/src/phase_mechanical_plastic.f90 +++ b/src/phase_mechanical_plastic.f90 @@ -379,10 +379,9 @@ module function plastic_deltaState(ph, en) result(broken) en logical :: broken - real(pReal), dimension(3,3) :: & + real(pReal), dimension(3,3) :: & Mp integer :: & - myOffset, & mySize