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Commit 1e7741d5 authored by Daniel Wortmann's avatar Daniel Wortmann
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Bugfixes

parent 6ebd60ee
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diagonalization/CMakeLists.txt
View file @ 1e7741d5
......@@ -7,7 +7,9 @@ diagonalization/magma.F90
diagonalization/scalapack.F90
diagonalization/chase_diag.F90
diagonalization/symmetrize_matrix.f90
diagonalization/cusolver_diag.F90
diagonalization/elemental.F90)
if (FLEUR_USE_ELPA_20180525)
set(fleur_F90 ${fleur_F90}
diagonalization/elpa_20180525.F90
......@@ -17,8 +19,4 @@ else()
diagonalization/elpa.F90
)
endif()
if (FLEUR_USE_GPU)
set(fleur_F90 ${fleur_F90}
diagonalization/cusolver_diag.F90
)
endif()
diagonalization/cusolver_diag.F90
View file @ 1e7741d5
......@@ -39,6 +39,7 @@ MODULE m_cusolver_diag
CONTAINS
SUBROUTINE cusolver_diag(hmat,smat,ne,eig,zmat)
!Simple driver to solve Generalized Eigenvalue Problem using CuSolverDN
USE m_types
IMPLICIT NONE
CLASS(t_mat),INTENT(INOUT) :: hmat,smat
INTEGER,INTENT(INOUT) :: ne
......@@ -49,27 +50,14 @@ CONTAINS
INTEGER,PARAMETER:: max_sweeps=15
REAL :: tol=1E-7
TYPE(t_gpumat)::smat_gpu,hmat_gpu
ALLOCATE(t_mat::zmat)
CALL zmat%alloc(hmat%l_real,hmat%matsize1,ne)
SELECT TYPE(hmat)
TYPE IS (t_mat)
CALL hmat_gpu%init_from(hmat)
CALL smat_gpu%init_from(smat)
IF (hmat%l_real) THEN
CALL cusolver_real(hmat_gpu%gpu_r,smat_gpu%gpu_r,smat%matsize1,ne,tol,max_sweeps,eig,z%data_r)
ELSE
CALL cusolver_complex(hmat_gpu%gpu_c,smat_gpu%gpu_c,smat%matsize1,ne,tol,max_sweeps,eig,z%data_c)
END IF
TYPE IS (t_gpumat)
IF (hmat%l_real) THEN
CALL cusolver_real(hmat%gpu_r,smat%gpu_r,smat%matsize1,ne,tol,max_sweeps,eig,z%data_r)
ELSE
CALL cusolver_complex(hmat%gpu_c,smat%gpu_c,smat%matsize1,ne,tol,max_sweeps,eig,z%data_c)
END IF
END SELECT
IF (hmat%l_real) THEN
CALL cusolver_real(hmat%data_r,smat%data_r,smat%matsize1,ne,tol,max_sweeps,eig,zmat%data_r)
ELSE
CALL cusolver_complex(hmat%data_c,smat%data_c,smat%matsize1,ne,tol,max_sweeps,eig,zmat%data_c)
END IF
#endif
END SUBROUTINE cusolver_diag
......
diagonalization/eigen_diag.F90
View file @ 1e7741d5
......@@ -29,8 +29,18 @@ MODULE m_eigen_diag
#else
INTEGER,PARAMETER:: diag_magma=-6
#endif
INTEGER,PARAMETER:: diag_lapack=4
#ifdef CPP_CHASE
INTEGER,PARAMETER:: diag_chase=7
#else
INTEGER,PARAMETER:: diag_chase=-7
#endif
#ifdef CPP_GPU
INTEGER,PARAMETER:: diag_cusolver=8
#else
INTEGER,PARAMETER:: diag_cusolver=-8
#endif
INTEGER,PARAMETER:: diag_lapack=4
INTEGER,PARAMETER:: diag_debugout=99
PUBLIC eigen_diag,parallel_solver_available
CONTAINS
......@@ -47,7 +57,9 @@ CONTAINS
USE m_elemental
USE m_chase_diag
USE m_types_mpimat
USE m_types_gpumat
USE m_matrix_copy
USE m_cusolver_diag
IMPLICIT NONE
#ifdef CPP_MPI
include 'mpif.h'
......@@ -99,14 +111,12 @@ CONTAINS
CALL scalapack(hmat,smat,ne,eig,ev)
CASE (diag_magma)
!CALL magma_diag(hmat,smat,ne,eig,ev)
CASE (diag_cusolver)
CALL cusolver_diag(hmat,smat,ne,eig,ev)
CASE (diag_lapack)
CALL lapack_diag(hmat,smat,ne,eig,ev)
CASE (diag_chase)
#ifdef CPP_CHASE
CALL chase_diag(hmat,smat,ikpt,jsp,iter,ne,eig,ev)
#else
CALL juDFT_error('ChASE eigensolver selected but not available', calledby = 'eigen_diag')
#endif
CASE (diag_debugout)
CALL priv_debug_out(smat,hmat)
END SELECT
......@@ -215,11 +225,7 @@ CONTAINS
diag_solver=diag_scalapack
#endif
ELSE
#ifdef CPP_MAGMA
diag_solver=diag_magma
#else
diag_solver=diag_lapack
#endif
ENDIF
!check if a special solver was requested
......@@ -229,49 +235,17 @@ CONTAINS
IF (trim(juDFT_string_for_argument("-diag"))=="lapack") diag_solver=diag_lapack
IF (trim(juDFT_string_for_argument("-diag"))=="magma") diag_solver=diag_magma
IF (trim(juDFT_string_for_argument("-diag"))=="chase") diag_solver=diag_chase
IF (trim(juDFT_string_for_argument("-diag"))=="cusolver") diag_solver=diag_cusolver
IF (trim(juDFT_string_for_argument("-diag"))=="debugout") diag_solver=diag_debugout
!Check if solver is possible
if (diag_solver<0) call priv_solver_error(diag_solver,parallel)
IF (ANY((/diag_lapack,diag_magma/)==diag_solver).AND.parallel) CALL priv_solver_error(diag_solver,parallel)
if (any((/diag_elpa,diag_elemental,diag_scalapack/)==diag_solver).and..not.parallel) call priv_solver_error(diag_solver,parallel)
IF (diag_solver<0) CALL juDFT_error("You selected a solver for the eigenvalue problem that is not available",hint="You most probably did not provide the appropriate libraries for compilation/linking")
IF (ANY((/diag_lapack,diag_magma,diag_cusolver/)==diag_solver).AND.parallel) CALL judft_error("You selected an eigensolver that does not support distributed memory parallism",hint="Try scalapack,elpa or another supported solver for parallel matrices")
IF (ANY((/diag_elpa,diag_elemental,diag_scalapack/)==diag_solver).AND..NOT.parallel) CALL judft_error("You selected an eigensolver for matrices that are memory distributed",hint="Try lapack, cusolver or another supported solver for non-distributed matrices")
END FUNCTION priv_select_solver
SUBROUTINE priv_solver_error(diag_solver,parallel)
IMPLICIT NONE
INTEGER,INTENT(IN):: diag_solver
LOGICAL,INTENT(IN)::parallel
SELECT CASE(diag_solver)
CASE (diag_elpa)
IF (parallel) THEN
CALL juDFT_error("You did not compile with the ELPA solver and hence can not use it")
ELSE
CALL juDFT_error("The ELPA solver can not be used in serial")
ENDIF
CASE (diag_elemental)
IF (parallel) THEN
CALL juDFT_error("You did not compile with the ELEMENTAL solver and hence can not use it")
ELSE
CALL juDFT_error("The ELEMENTAL solver can not be used in serial")
ENDIF
CASE (diag_scalapack)
IF (parallel) THEN
CALL juDFT_error("You did not compile with the SCALAPACK solver and hence can not use it")
ELSE
CALL juDFT_error("The SCALAPACK solver can not be used in serial")
ENDIF
CASE (diag_lapack)
IF (parallel) THEN
CALL juDFT_error("The LAPACK solver can not be used in parallel")
ENDIF
CASE (diag_magma)
CALL juDFT_error("You have not compiled with MAGMA support")
CASE DEFAULT
CALL judft_error("You have selected an unkown eigensolver")
END SELECT
END SUBROUTINE priv_solver_error
END MODULE m_eigen_diag
eigen/eigen_hssetup.F90
View file @ 1e7741d5
......@@ -19,6 +19,7 @@ CONTAINS
stars,cell,sphhar,atoms,ud,td,v,lapw,l_real,smat_final,hmat_final)
USE m_types
USE m_types_mpimat
USE m_types_gpumat
USE m_hs_int
USE m_hsvac
USE m_od_hsvac
......@@ -92,7 +93,8 @@ CONTAINS
! Collect the four noco parts into a single matrix
! In collinear case only a copy is done
! In the parallel case also a redistribution happens
ALLOCATE(smat_final,hmat_final,source=smat(1,1))
ALLOCATE(smat_final,source=smat(1,1))
ALLOCATE(hmat_final,source=smat(1,1))
CALL eigen_redist_matrix(mpi,lapw,atoms,smat,smat_final)
CALL eigen_redist_matrix(mpi,lapw,atoms,hmat,hmat_final,smat_final)
......
types/CMakeLists.txt
View file @ 1e7741d5
......@@ -24,6 +24,7 @@ types/types_regionCharges.f90
types/types_dos.f90
types/types_denCoeffsOffdiag.f90
types/types_force.f90
types/types_gpumat.F90
)
set(inpgen_F90 ${inpgen_F90}
......@@ -50,8 +51,3 @@ types/types_dos.f90
types/types_denCoeffsOffdiag.f90
types/types_force.f90
)
if (FLEUR_USE_GPU)
set(fleur_F90 ${fleur_F90}
types/types_gpumat.F90
)
endif()
types/types_gpumat.F90
View file @ 1e7741d5
......@@ -7,6 +7,7 @@ MODULE m_types_gpumat
!!
!! Several select type constructs are only needed to make the PGI compiler happy...
TYPE,EXTENDS(t_mat) :: t_gpumat
#ifdef CPP_GPU
CONTAINS
PROCEDURE :: alloc =>t_gpumat_alloc
PROCEDURE :: multiply=>t_gpumat_multiply !> do a matrix-matrix multiply
......@@ -19,10 +20,11 @@ MODULE m_types_gpumat
PROCEDURE :: move => t_gpumat_move !> move data into another t_mat
PROCEDURE :: add_transpose => t_gpumat_add_transpose!> add the tranpose/Hermitian conjg. without the diagonal
PROCEDURE :: init_from !> Initialize from an existing matrix
#endif
END TYPE t_gpumat
CONTAINS
#ifdef CPP_GPU
SUBROUTINE t_gpumat_alloc(mat,l_real,matsize1,matsize2,init)
CLASS(t_gpumat) :: mat
LOGICAL,INTENT(IN),OPTIONAL:: l_real
......@@ -294,4 +296,5 @@ CONTAINS
ENDIF
END SELECT
END SUBROUTINE t_gpumat_clear
#endif
END MODULE m_types_gpumat
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