Simple test for elpa_cholesky_real

Makefile.am

@@ -198,6 +198,7 @@ dist_files_DATA = \
   test/Fortran/test_toeplitz.F90 \
   test/Fortran/test_transpose_multiply_real.F90 \
   test/Fortran/test_transpose_multiply_complex.F90 \
+  test/Fortran/test_cholesky_real.F90 \
   src/elpa2_print_kernels.F90
 
 dist_doc_DATA = README.md USERS_GUIDE.md INSTALL.md CONTRIBUTING.md LICENSE Changelog COPYING/COPYING COPYING/gpl.txt COPYING/lgpl.txt
@@ -223,6 +224,7 @@ noinst_PROGRAMS = \
   elpa1_real_toeplitz@SUFFIX@ \
   elpa1_real_transpose_multiply@SUFFIX@ \
   elpa1_complex_transpose_multiply@SUFFIX@ \
+  elpa1_real_cholesky@SUFFIX@ \
   elpa1_test_real_with_c@SUFFIX@ \
   elpa1_test_real_c_version@SUFFIX@ \
   elpa1_test_complex_c_version@SUFFIX@ \
@@ -292,6 +294,11 @@ elpa1_complex_transpose_multiply@SUFFIX@_LDADD = $(build_lib)
 elpa1_complex_transpose_multiply@SUFFIX@_FCFLAGS = $(AM_FCFLAGS) @FC_MODOUT@private_modules @FC_MODINC@private_modules
 EXTRA_elpa1_complex_transpose_multiply@SUFFIX@_DEPENDENCIES = test/Fortran/elpa_print_headers.X90
 
+elpa1_real_cholesky@SUFFIX@_SOURCES = test/Fortran/test_cholesky_real.F90
+elpa1_real_cholesky@SUFFIX@_LDADD = $(build_lib)
+elpa1_real_cholesky@SUFFIX@_FCFLAGS = $(AM_FCFLAGS) @FC_MODOUT@private_modules @FC_MODINC@private_modules
+EXTRA_elpa1_real_cholesky@SUFFIX@_DEPENDENCIES = test/Fortran/elpa_print_headers.X90
+
 elpa1_test_real_with_c@SUFFIX@_SOURCES = test/Fortran/test_real_with_c.F90
 elpa1_test_real_with_c@SUFFIX@_LDADD = $(build_lib)
 elpa1_test_real_with_c@SUFFIX@_FCFLAGS = $(AM_FCFLAGS) @FC_MODOUT@private_modules @FC_MODINC@private_modules
@@ -357,6 +364,7 @@ check_SCRIPTS = \
   elpa1_real_toeplitz@SUFFIX@.sh \
   elpa1_real_transpose_multiply@SUFFIX@.sh \
   elpa1_complex_transpose_multiply@SUFFIX@.sh \
+  elpa1_real_cholesky@SUFFIX@.sh \
   elpa2_print_kernels@SUFFIX@ \
   elpa1_test_real_c_version@SUFFIX@.sh \
   elpa1_test_complex_c_version@SUFFIX@.sh \

src/elpa1_auxiliary.F90

@@ -236,8 +236,8 @@ module elpa1_auxiliary
 !>                              On return, the upper triangle contains the Cholesky factor
 !>                              and the lower triangle is set to 0.
 !> \param  lda                  Leading dimension of a
-!> \param                       matrixCols  local columns of matrix a
 !> \param  nblk                 blocksize of cyclic distribution, must be the same in both directions!
+!> \param  matrixCols           local columns of matrix a
 !> \param  mpi_comm_rows        MPI communicator for rows
 !> \param  mpi_comm_cols        MPI communicator for columns
 !> \param wantDebug             logical, more debug information on failure
@@ -322,7 +322,6 @@ module elpa1_auxiliary
       tmatc = 0
 
       do n = 1, na, nblk
-
         ! Calculate first local row and column of the still remaining matrix
         ! on the local processor
 
@@ -341,7 +340,7 @@ module elpa1_auxiliary
 
             call dpotrf('U',na-n+1,a(l_row1,l_col1),lda,info)
             if (info/=0) then
-              if (wantDebug) write(error_unit,*) "elpa_cholesky_real: Error in dpotrf"
+              if (wantDebug) write(error_unit,*) "elpa_cholesky_real: Error in dpotrf 1: ",info
               success = .false.
               return
             endif
@@ -361,7 +360,7 @@ module elpa1_auxiliary
 
             call dpotrf('U',nblk,a(l_row1,l_col1),lda,info)
             if (info/=0) then
-              if (wantDebug) write(error_unit,*) "elpa_cholesky_real: Error in dpotrf"
+              if (wantDebug) write(error_unit,*) "elpa_cholesky_real: Error in dpotrf 2: ",info
               success = .false.
               return
             endif

test/Fortran/test_cholesky_real.F90

+!    This file is part of ELPA.
+!
+!    The ELPA library was originally created by the ELPA consortium,
+!    consisting of the following organizations:
+!
+!    - Max Planck Computing and Data Facility (MPCDF), formerly known as
+!      Rechenzentrum Garching der Max-Planck-Gesellschaft (RZG),
+!    - Bergische Universität Wuppertal, Lehrstuhl für angewandte
+!      Informatik,
+!    - Technische Universität München, Lehrstuhl für Informatik mit
+!      Schwerpunkt Wissenschaftliches Rechnen ,
+!    - Fritz-Haber-Institut, Berlin, Abt. Theorie,
+!    - Max-Plack-Institut für Mathematik in den Naturwissenschaften,
+!      Leipzig, Abt. Komplexe Strukutren in Biologie und Kognition,
+!      and
+!    - IBM Deutschland GmbH
+!
+!
+!    More information can be found here:
+!    http://elpa.mpcdf.mpg.de/
+!
+!    ELPA is free software: you can redistribute it and/or modify
+!    it under the terms of the version 3 of the license of the
+!    GNU Lesser General Public License as published by the Free
+!    Software Foundation.
+!
+!    ELPA is distributed in the hope that it will be useful,
+!    but WITHOUT ANY WARRANTY; without even the implied warranty of
+!    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+!    GNU Lesser General Public License for more details.
+!
+!    You should have received a copy of the GNU Lesser General Public License
+!    along with ELPA.  If not, see <http://www.gnu.org/licenses/>
+!
+!    ELPA reflects a substantial effort on the part of the original
+!    ELPA consortium, and we ask you to respect the spirit of the
+!    license that we chose: i.e., please contribute any changes you
+!    may have back to the original ELPA library distribution, and keep
+!    any derivatives of ELPA under the same license that we chose for
+!    the original distribution, the GNU Lesser General Public License.
+!
+!
+#include "config-f90.h"
+!>
+
+program test_cholesky
+
+   use precision
+   use ELPA1
+   use elpa_utilities
+#ifdef WITH_OPENMP
+   use test_util
+#endif
+
+   use mod_read_input_parameters
+   use mod_check_correctness
+   use mod_setup_mpi
+   use mod_blacs_infrastructure
+   use mod_prepare_matrix
+
+   use elpa_mpi
+#ifdef HAVE_REDIRECT
+   use redirect
+#endif
+#ifdef HAVE_DETAILED_TIMINGS
+  use timings
+#endif
+  use output_types
+
+   implicit none
+
+   !-------------------------------------------------------------------------------
+   ! Please set system size parameters below!
+   ! na:   System size
+   ! nev:  Number of eigenvectors to be calculated
+   ! nblk: Blocking factor in block cyclic distribution
+   !-------------------------------------------------------------------------------
+   integer(kind=ik)           :: nblk
+   integer(kind=ik)           :: na, nev
+
+   integer(kind=ik)           :: np_rows, np_cols, na_rows, na_cols
+
+   integer(kind=ik)           :: myid, nprocs, my_prow, my_pcol, mpi_comm_rows, mpi_comm_cols
+   integer(kind=ik)           :: i, mpierr, my_blacs_ctxt, sc_desc(9), info, nprow, npcol
+
+   integer, external          :: numroc
+
+   real(kind=rk), allocatable :: a(:,:), b(:,:), c(:,:), z(:,:), tmp1(:,:), tmp2(:,:), as(:,:), ev(:)
+   real(kind=rk), allocatable :: d(:), e(:)
+   real(kind=rk)              :: diagonalElement, subdiagonalElement
+   integer(kind=ik)           :: loctmp ,rowLocal, colLocal
+
+   real(kind=rk)              :: norm, normmax
+#ifdef WITH_MPI
+   real(kind=rk)              :: pdlange
+#else
+   real(kind=rk)              :: dlange
+#endif
+   integer(kind=ik)           :: iseed(4096) ! Random seed, size should be sufficient for every generator
+   real(kind=rk), parameter   :: pi = 3.141592653589793238462643383279_rk
+   integer(kind=ik)           :: STATUS
+#ifdef WITH_OPENMP
+   integer(kind=ik)           :: omp_get_max_threads,  required_mpi_thread_level, &
+                                 provided_mpi_thread_level
+#endif
+   type(output_t)             :: write_to_file
+   logical                    :: success
+   character(len=8)           :: task_suffix
+   integer(kind=ik)           :: j
+   !-------------------------------------------------------------------------------
+
+   success = .true.
+
+   call read_input_parameters(na, nev, nblk, write_to_file)
+
+   !-------------------------------------------------------------------------------
+   !  MPI Initialization
+   call setup_mpi(myid, nprocs)
+
+   STATUS = 0
+
+#ifdef HAVE_DETAILED_TIMINGS
+
+   ! initialise the timing functionality
+
+#ifdef HAVE_LIBPAPI
+   call timer%measure_flops(.true.)
+#endif
+
+   call timer%measure_allocated_memory(.true.)
+   call timer%measure_virtual_memory(.true.)
+   call timer%measure_max_allocated_memory(.true.)
+
+   call timer%set_print_options(&
+#ifdef HAVE_LIBPAPI
+                print_flop_count=.true., &
+                print_flop_rate=.true., &
+#endif
+                print_allocated_memory = .true. , &
+                print_virtual_memory=.true., &
+                print_max_allocated_memory=.true.)
+
+
+  call timer%enable()
+
+  call timer%start("program")
+#endif
+
+   do np_cols = NINT(SQRT(REAL(nprocs))),2,-1
+      if(mod(nprocs,np_cols) == 0 ) exit
+   enddo
+
+   ! at the end of the above loop, nprocs is always divisible by np_cols
+
+   np_rows = nprocs/np_cols
+
+   if(myid==0) then
+      print '(3(a,i0))','Matrix size=',na,', Block size=',nblk
+      print '(3(a,i0))','Number of processor rows=',np_rows,', cols=',np_cols,', total=',nprocs
+      print *
+   endif
+
+   !-------------------------------------------------------------------------------
+   ! Set up BLACS context and MPI communicators
+   !
+   ! The BLACS context is only necessary for using Scalapack.
+   !
+   ! For ELPA, the MPI communicators along rows/cols are sufficient,
+   ! and the grid setup may be done in an arbitrary way as long as it is
+   ! consistent (i.e. 0<=my_prow<np_rows, 0<=my_pcol<np_cols and every
+   ! process has a unique (my_prow,my_pcol) pair).
+
+   call set_up_blacsgrid(mpi_comm_world, my_blacs_ctxt, np_rows, np_cols, &
+                         nprow, npcol, my_prow, my_pcol)
+
+   if (myid==0) then
+     print '(a)','| Past BLACS_Gridinfo.'
+   end if
+
+   ! All ELPA routines need MPI communicators for communicating within
+   ! rows or columns of processes, these are set in get_elpa_communicators.
+
+   mpierr = get_elpa_communicators(mpi_comm_world, my_prow, my_pcol, &
+                                   mpi_comm_rows, mpi_comm_cols)
+
+   if (myid==0) then
+     print '(a)','| Past split communicator setup for rows and columns.'
+   end if
+
+   call set_up_blacs_descriptor(na ,nblk, my_prow, my_pcol, np_rows, np_cols, &
+                                na_rows, na_cols, sc_desc, my_blacs_ctxt, info)
+
+   if (myid==0) then
+     print '(a)','| Past scalapack descriptor setup.'
+   end if
+
+   !-------------------------------------------------------------------------------
+   ! Allocate matrices and set up a test matrix for the eigenvalue problem
+#ifdef HAVE_DETAILED_TIMINGS
+   call timer%start("set up matrix")
+#endif
+   allocate(a (na_rows,na_cols))
+   allocate(b (na_rows,na_cols))
+   allocate(c (na_rows,na_cols))
+
+   allocate(z (na_rows,na_cols))
+   allocate(as(na_rows,na_cols))
+
+   allocate(ev(na))
+
+   allocate(d (na))
+   allocate(e (na))
+
+   a(:,:) = 0.0_rk
+
+
+   diagonalElement = 2.546_rk
+
+   do i = 1, na
+     if (map_global_array_index_to_local_index(i, i, rowLocal, colLocal, nblk, np_rows, np_cols, my_prow, my_pcol)) then
+       a(rowLocal,colLocal) = diagonalElement * abs(cos( pi*real(i,kind=rk)/ real(na+1,kind=rk) ))
+     endif
+   enddo
+
+   as(:,:) = a(:,:)
+#ifdef HAVE_DETAILED_TIMINGS
+   call timer%stop("set up matrix")
+#endif
+
+   !-------------------------------------------------------------------------------
+   ! Calculate eigenvalues/eigenvectors
+
+   if (myid==0) then
+     print '(a)','| Compute cholesky decomposition ... '
+     print *
+   end if
+#ifdef WITH_MPI
+   call mpi_barrier(mpi_comm_world, mpierr) ! for correct timings only
+#endif
+
+   success = elpa_cholesky_real(na, a, na_rows, nblk, na_cols, mpi_comm_rows, mpi_comm_cols, .true.)
+
+   if (.not.(success)) then
+      write(error_unit,*) "elpa_cholseky_real produced an error! Aborting..."
+#ifdef WITH_MPI
+      call MPI_ABORT(mpi_comm_world, 1, mpierr)
+#endif
+   endif
+
+
+   if (myid==0) then
+     print '(a)','| Cholesky decomposition complete.'
+     print *
+   end if
+
+
+   !-------------------------------------------------------------------------------
+   ! Test correctness of result (using plain scalapack routines)
+   allocate(tmp1(na_rows,na_cols))
+   allocate(tmp2(na_rows,na_cols))
+
+   tmp1(:,:) = 0.0_rk
+
+   ! tmp1 = a**T
+#ifdef WITH_MPI
+   call pdtran(na, na, 1.0_rk, a, 1, 1, sc_desc, 0.0_rk, tmp1, 1, 1, sc_desc)
+#else
+   tmp1 = transpose(a)
+#endif
+   ! tmp2 = a * a**T
+#ifdef WITH_MPI
+   call pdgemm("N","N", na, na, na, 1.0_rk, a, 1, 1, sc_desc, tmp1, 1, 1, &
+               sc_desc, 0.0_rk, tmp2, 1, 1, sc_desc)
+#else
+   call dgemm("N","N", na, na, na, 1.0_rk, a, na, tmp1, na, 0.0_rk, tmp2, na)
+#endif
+
+   ! compare tmp2 with original matrix
+   tmp2(:,:) = tmp2(:,:) - as(:,:)
+
+#ifdef WITH_MPI
+   norm = pdlange("M",na, na, tmp2, 1, 1, sc_desc, tmp1)
+#else
+   norm = dlange("M", na, na, tmp2, na_rows, tmp1)
+#endif
+
+#ifdef WITH_MPI
+   call mpi_allreduce(norm,normmax,1,MPI_REAL8,MPI_MAX,MPI_COMM_WORLD,mpierr)
+#else
+   normmax = norm
+#endif
+   if (myid .eq. 0) then
+     print *," Maximum error of result: ", normmax
+   endif
+
+   if (normmax .gt. 5e-12) then
+        status = 1
+   endif
+
+   deallocate(a)
+   deallocate(b)
+   deallocate(c)
+
+   deallocate(as)
+
+   deallocate(z)
+   deallocate(tmp1)
+   deallocate(tmp2)
+   deallocate(ev)
+
+   deallocate(d)
+   deallocate(e)
+
+#ifdef HAVE_DETAILED_TIMINGS
+   call timer%stop("program")
+   print *," "
+   print *,"Timings program:"
+   print *," "
+   call timer%print("program")
+   print *," "
+   print *,"End timings program"
+   print *," "
+#endif
+
+#ifdef WITH_MPI
+   call blacs_gridexit(my_blacs_ctxt)
+   call mpi_finalize(mpierr)
+#endif
+
+   call EXIT(STATUS)
+
+
+end
+
+!-------------------------------------------------------------------------------