SreenivasIKST
commented
4 years ago Hi, I am also facing the same problem for the installation.
Have you solved the problem?.
Please let me know how to rectify it.
Thanking you.
Closed NitroAshi closed 4 years ago
SreenivasIKST
commented
4 years ago Hi, I am also facing the same problem for the installation.
Have you solved the problem?.
Please let me know how to rectify it.
Thanking you.
Infant83
commented
4 years ago Well, it seems that it is related with MKL sparse matrix eigen solver interfaces. You can put some following lines into your sparse_tool.f90 module
INTERFACE FUNCTION MKL_SPARSE_Z_EXPORT_CSR_CF(source,indexing,rows,cols,rows_start,rows_end,col_indx,values) BIND(C, name='MKL_SPARSE_Z_EXPORT_CSR') USE ISO_C_BINDING IMPORT SPARSE_MATRIX_T TYPE(SPARSE_MATRIX_T) , INTENT(IN) :: source INTEGER(C_INT), INTENT(INOUT) :: indexing INTEGER4 , INTENT(INOUT) :: rows INTEGER4 , INTENT(INOUT) :: cols TYPE(C_PTR) , INTENT(INOUT) :: rows_start TYPE(C_PTR) , INTENT(INOUT) :: rows_end TYPE(C_PTR) , INTENT(INOUT) :: col_indx TYPE(C_PTR) , INTENT(INOUT) :: values INTEGER(C_INT) MKL_SPARSE_Z_EXPORT_CSR_CF END FUNCTION END INTERFACE
right below "USE MKL_SPARSE" line.
and change MKL_SPARSE_Z_EXPORT_CSR into MKL_SPARSE_Z_EXPORT_CSR_CF where MKL_SPARSE_Z_EXPORT_CSR is located in "subroutine sparse_export_csr".
You can succeed in compilation, but not sure the result will come out. In my case, there is another error message pop up with
" !ERROR! feast_scsrev: IFLAG=-1 , Internal error for allocation memory"
To solve it, the very simple solution is to deactivate sparse solver by removing -DMKL_SPARSE option in your makefile. Of course, you cannot use "EWINDOW" tag in your INCAR-TB, but instead, you can use "ERANGE" tag, which gives you similar advantages.
SreenivasIKST
commented
4 years ago Hi, Thank you very much for your response. I have added the lines and tried to install.
still it is giving error as shown below.
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c blacs_basics.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c mpi_basics.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c mpi_setup.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c memory.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c time.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c version.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c /aracbox/intel2018/compilers_and_libraries_2018.1.163/linux/mkl/include/mkl_spblas.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c parameters.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c read_incar.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c orbital_wavefunction.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c kronecker_prod.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c phase_factor.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c do_math.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c sorting.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c berry_phase.f90
mpiifort -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACK -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfaces -c sparse_tool.f90
sparse_tool.f90(1): error #5082: Syntax error, found INTEGER_CONSTANT '1' when expecting one of: ,
here i am giving my sparse_tool.f90 file below ...
USE MKL_SPARSE
INTERFACE
FUNCTION
MKL_SPARSE_Z_EXPORT_CSR_CF(source,indexing,rows,cols,rows_start,rows_end,col_indx,values)
BIND(C, name='MKL_SPARSE_Z_EXPORT_CSR')
USE ISO_C_BINDING
IMPORT SPARSE_MATRIX_T
TYPE(SPARSE_MATRIX_T) , INTENT(IN) :: source
INTEGER(C_INT), INTENT(INOUT) :: indexing
INTEGER4 , INTENT(INOUT) :: rows
INTEGER4 , INTENT(INOUT) :: cols
TYPE(C_PTR) , INTENT(INOUT) :: rows_start
TYPE(C_PTR) , INTENT(INOUT) :: rows_end
TYPE(C_PTR) , INTENT(INOUT) :: col_indx
TYPE(C_PTR) , INTENT(INOUT) :: values
INTEGER(C_INT) MKL_SPARSE_Z_EXPORT_CSR_CF
END FUNCTION
END INTERFACE
module sparse_tool use do_math use mpi_setup use parameters, only: spmat
use ISO_C_BINDING use MKL_SPBLAS
contains
subroutine sparse_create_coo_handle(S, COO) ! create sparse handle for COO format implicit none type(SPARSE_MATRIX_T) :: S type(spmat) :: COO integer4 indx integer4 m, nnz integer*4 istat
indx = SPARSE_INDEX_BASE_ONE
m = COO%msize
nnz = COO%nnz
! create COO handle
istat = MKL_SPARSE_Z_CREATE_COO(S, indx, m, m, nnz, COO%I, COO%J, COO%H)
call sparse_error_report('MKL_SPARSE_Z_CREATE_COO: S sparse_create_coo_handle ', istat)
returnendsubroutine subroutine sparse_create_csr_handle(S, CSR) ! create sparse handle for CSR format implicit none type(SPARSE_MATRIX_T) :: S type(spmat) :: CSR integer4 indx integer4 m, nnz integer*4 ierr, istat
! Only accpet for square matrix
indx = SPARSE_INDEX_BASE_ONE
m = CSR%msize
nnz = CSR%nnz
! create 3-array CSR handle
istat = MKL_SPARSE_Z_CREATE_CSR(S, indx, m, m, CSR%I, CSR%I(2), CSR%J, CSR%H)
call sparse_error_report('MKL_SPARSE_Z_CREATE_CSR: S in sparse_create_csr_handle ', istat)
returnendsubroutine
subroutine sparse_export_csr(S, CSR) ! create CSR from sparse handle use parameters, only : t1, t0 use time implicit none type(SPARSE_MATRIX_T) :: S, SS type(spmat) :: CSR type(c_ptr) :: cptrB, cptrE, cptrJ, cptrH integer4, pointer :: ptrB(:), ptrE(:), ptrJ(:) complex16,pointer :: ptrH(:) integer4 indx integer4 m, nnz integer*4 ierr, istat
! Only accpet for square matrix
indx = SPARSE_INDEX_BASE_ONE
if(allocated(CSR%H)) deallocate(CSR%H)
if(allocated(CSR%I)) deallocate(CSR%I)
if(allocated(CSR%J)) deallocate(CSR%J)
! generate 4-variant CSR pointer
istat = MKL_SPARSE_CONVERT_CSR(S,SPARSE_OPERATION_NON_TRANSPOSE,SS)
call sparse_error_report('MKL_SPARSE_CONVERT_CSR: S->SS in sparse_export_csr ', istat)
istat = MKL_SPARSE_Z_EXPORT_CSR_CF(SS,indx,m,m, cptrB, cptrE, cptrJ, cptrH)
call sparse_error_report(' MKL_SPARSE_Z_EXPORT_CSR_CF: SS in sparse_export_csr ', istat)
call c_f_pointer( cptrB, ptrB, [m])
call c_f_pointer( cptrE, ptrE, [m])
nnz = ptrE(m) - 1
CSR%nnz = nnz
CSR%msize = m
call c_f_pointer( cptrJ, ptrJ, [nnz])
call c_f_pointer( cptrH, ptrH, [nnz])
allocate(CSR%H(nnz))
allocate(CSR%I(m+1))
allocate(CSR%J(nnz))
CSR%H(1:nnz) = ptrH(1:nnz)
CSR%J(1:nnz) = ptrJ
CSR%I(1:m) = ptrB(1:m)
CSR%I(m+1) = nnz + 1
istat = MKL_SPARSE_DESTROY(SS)
call sparse_error_report('MKL_SPARSE_DESTROY: SS in sparse_export_csr ', istat)
istat = MKL_SPARSE_DESTROY(S)
call sparse_error_report('MKL_SPARSE_DESTROY: S in sparse_export_csr ', istat)
returnendsubroutine
subroutine sparse_convert_coo_csr(COO, CSR) implicit none type(SPARSE_MATRIX_T) :: S_COO type(spmat) :: COO, CSR integer4 indx, m, nnz integer4 istat
call sparse_create_coo_handle(S_COO, COO)
call sparse_export_csr(S_COO, CSR)
returnendsubroutine
subroutine sparse_error_report(func_name, istat) implicit none integer4 istat character() func_name
if(istat .ne. SPARSE_STATUS_SUCCESS) then
write(6,'(2A)') ' !WARN! ERROR OCCURED IN MKL_SPARSE ROUTINES: ', trim(func_name)
write(6,'(A,I0)')' ISTAT = ', istat ! if(istat .gt. 1) stop stop endif
returnendsubroutine
subroutine csr_dns(CSR, H) use parameters, only : spmat implicit none type(spmat) :: CSR integer4 i, j, k, msize, ierr complex16 H(CSR%msize, CSR%msize)
msize = CSR%msize
ierr = 0 H = 0.0D+00 do i = 1, msize do k = CSR%I(i), CSR%I(i+1)-1 j = CSR%J(k) if ( msize < j ) then ierr = i return end if H(i,j) = CSR%H(k) end do end do
return endsubroutine
subroutine print_sparse(CSR, sname) implicit none type(spmat) :: CSR character(*), optional, intent(in) :: sname
if(present(sname)) then write(6,'(2A)')' Sparse Matrix: ', trim(sname) endif
write(6,'(A,(F4.0,"+i",F4.0))')'VALUES=',CSR%H write(6,'(A,(I4))')'I=',CSR%I write(6,'(A,*(I4))')'J=',CSR%J write(6,'(A,I4)')'NNZ=',CSR%I(size(CSR%I))-1
return endsubroutine subroutine print_sparse_3(A, I, J, nnz, msize, sname) implicit none integer4 nnz !number of non-zero elements integer4 msize ! matrix size complex16 A(nnz) ! non-zero element arrays integer4 I(msize+1) ! column index of first non-zero element appears ! msize+1 th element represents nnz integer4 J(nnz) ! column index for each non-zero elements character(), optional, intent(in) :: sname
if(present(sname)) then write(6,'(2A)')' Sparse Matrix: ', trim(sname) endif
write(6,'(A,(F3.0,"+i",F3.0))')'VALUES=',A write(6,'(A,(I3))')'I=',I write(6,'(A,*(I3))')'J=',J write(6,'(A,I3)')'NNZ=',I(size(I))-1
return endsubroutine
subroutine print_sparse_4(A, B, E, J, nnz, msize, sname)
implicit none
integer4 nnz
integer4 msize
complex16 A(nnz)
integer4 B(msize)
integer4 E(msize)
integer4 J(nnz)
character(*), optional, intent(in) :: sname
if(present(sname)) then write(6,'(2A)')' Sparse Matrix: ', trim(sname) endif
write(6,'(A,(F3.0,"+i",F3.0))')'VALUES=',A write(6,'(A,(I3))')'B=',B write(6,'(A,(I3))')'E=',E write(6,'(A,(I3))')'J=',J write(6,'(A,I3)')'NNZ=',E(size(E))-1
return endsubroutine
! "dnscsr, csrdns, and aplb"
! has been adopted from the SPARSEKIT package
! written by Youcef Saad (University of Minnesota, saad@cs.umn.edu).
! https://www-users.cs.umn.edu/~saad/software/SPARSKIT/
subroutine dnscsr_r ( nrow, ncol, nzmax, dns, ndns, a, ja, ia, ierr )
!*****80
!! DNSCSR converts Dense to Compressed Row Sparse format.
! Discussion:
! This routine converts a densely stored matrix into a row orientied
! compactly sparse matrix. It is the reverse of CSRDNS.
! This routine does not check whether an element is small. It considers
! that A(I,J) is zero only if it is exactly equal to zero.
! Modified: 07 January 2004
! Author: Youcef Saad
! Parameters:
! Input, integer4 NROW, the row dimension of the matrix.
! Input, integer4 NCOL, the column dimension of the matrix.
! Input, integer4 NZMAX, the maximum number of nonzero elements allowed.
! This should be set to be the lengths of the arrays A and JA.
! Input, real8 DNS(NDNS,NCOL), an NROW by NCOL dense matrix.
! Input, integer4 NDNS, the first dimension of DNS, which must be at least NROW.
! Output,real8 A(), the matrix in CSR Compressed Sparse Row format.
! integer4 JA(), IA(NROW+1)
! Output,integer4 IERR, error indicator.
! 0 means normal return;
! i means that the the code stopped while processing row i, because
! there was no space left in A and JA, as defined by NZMAX.
implicit none
integer4 ncol, ndns, nrow
integer4 i, ia(nrow+1), ierr
integer4 j, next, nzmax
integer4 ja()
real8 a()
real8 dns(ndns,ncol)
ierr = 0
next = 1
ia(1) = 1
do i = 1, nrow do j = 1, ncol if ( dns(i,j) /= 0.0D+00 ) then if ( nzmax < next ) then ierr = i return end if ja(next) = j a(next) = dns(i,j) next = next + 1 end if end do ia(i+1) = next end do return endsubroutine !complex version of dnscsr_r routine subroutine dnscsr ( nrow, ncol, nzmax, dns, ndns, a, ja, ia, ierr ) implicit none integer4 ncol, ndns, nrow integer4 i, ia(nrow+1), ierr integer4 j, next, nzmax integer4 ja() complex16 a() complex16 dns(ndns,ncol) ierr = 0 next = 1 ia(1) = 1
do i = 1, nrow do j = 1, ncol if ( dns(i,j) /= 0.0D+00 ) then if ( nzmax < next ) then ierr = i return end if ja(next) = j a(next) = dns(i,j) next = next + 1 end if end do ia(i+1) = next end do return endsubroutine !complex version of csrdns_r routine subroutine csrdns ( nrow, ncol, a, ja, ia, dns, ndns, ierr ) !*****80 !! CSRDNS converts Compressed Sparse Row to Dense format. ! Discussion: ! This routine converts a row-stored sparse matrix into a densely stored one. ! Modified: 07 January 2004 ! Author: Youcef Saad ! Parameters: ! Input, integer4 NROW, the row dimension of the matrix. ! Input, integer4 NCOL, the column dimension of the matrix. ! Input, complex16 A(), the matrix in CSR Compressed Sparse Row format. ! integer4 JA(), IA(NROW+1) ! Output,complex16 DNS(NDNS,NDNS), the dense array containing a copy of the matrix. ! Input, integer4 NDNS, the dimension of the DNS array. ! Output,integer4 IERR, error indicator. ! 0, means normal return ! i, means that the code has stopped when processing ! row number i, because it found a column number > ncol. implicit none integer4 ncol, ndns integer4 i, j, k, nrow, ierr complex16 dns(ndns,ncol) complex16 a() integer4 ia() integer4 ja()
ierr = 0 dns(1:nrow,1:ncol) = 0.0D+00 do i = 1, nrow do k = ia(i), ia(i+1)-1 j = ja(k) if ( ncol < j ) then ierr = i return end if dns(i,j) = a(k) end do end do return endsubroutine
subroutine csrdns_r ( nrow, ncol, a, ja, ia, dns, ndns, ierr ) !*****80 !! CSRDNS converts Compressed Sparse Row to Dense format. ! Discussion: ! This routine converts a row-stored sparse matrix into a densely stored one. ! Modified: 07 January 2004 ! Author: Youcef Saad ! Parameters: ! Input, integer4 NROW, the row dimension of the matrix. ! Input, integer4 NCOL, the column dimension of the matrix. ! Input, real8 A(), the matrix in CSR Compressed Sparse Row format. ! integer4 JA(), IA(NROW+1) ! Output,real8 DNS(NDNS,NDNS), the dense array containing a copy of the matrix. ! Input, integer4 NDNS, the dimension of the DNS array. ! Output,integer4 IERR, error indicator. ! 0, means normal return ! i, means that the code has stopped when processing ! row number i, because it found a column number > ncol. implicit none integer4 ncol, ndns integer4 i, j, k, nrow, ierr real8 dns(ndns,ncol) real8 a() integer4 ia() integer4 ja()
ierr = 0 dns(1:nrow,1:ncol) = 0.0D+00 do i = 1, nrow do k = ia(i), ia(i+1)-1 j = ja(k) if ( ncol < j ) then ierr = i return end if dns(i,j) = a(k) end do end do return endsubroutine subroutine aplb ( nrow, ncol, job, a, ja, ia, b, jb, ib, c, jc, ic, nzmax, iw, ierr ) !*****80 !! APLB performs the CSR matrix sum C = A + B. ! Modified: 07 January 2004 ! Author: Youcef Saad ! Parameters: ! Input, integer4 NROW, the row dimension of A and B. ! Input, integer4 NCOL, the column dimension of A and B. ! Input, integer4 JOB. When JOB = 0, only the structure (i.e. the arrays jc, ic) is computed and the ! real values are ignored. ! Input, real8 A(), B(), the matrix in CSR Compressed Sparse Row format. ! integer4 JA(), IA(NROW+1) ! integer4 JB(), IB(NROW+1) ! integer4 nzmax, The length of the arrays c and jc. ! amub will stop if the result matrix C has a number of elements that ! exceeds exceeds nzmax. See ierr. ! on return: ! real8 C(), resulting matrix C in compressed sparse row sparse format. ! integer4 JC(), IC(NROW+1) ! integer4 ierr, serving as error message. ! ierr = 0 means normal return, ! ierr > 0 means that amub stopped while computing the ! i-th row of C with i = ierr, because the number ! of elements in C exceeds nzmax. ! work arrays: ! integer4 iw, work array of length equal to the number of columns in A. ! implicit none integer4 ncol, nrow real8 a() real8 b() real8 c() integer4 ia(nrow+1), ib(nrow+1), ic(nrow+1) integer4 ierr, ii, iw(ncol) integer4 jcol, job, jpos, k, ka, kb, nzmax integer4 len integer4 ja() integer4 jb() integer4 jc() logical values
values = ( job /= 0 ) ierr = 0 len = 0 ic(1) = 1 iw(1:ncol) = 0
do ii = 1, nrow ! Row I. do ka = ia(ii), ia(ii+1)-1 len = len + 1 jcol = ja(ka) if ( nzmax < len ) then ierr = ii return end if jc(len) = jcol if ( values ) then c(len) = a(ka) end if iw(jcol) = len end do do kb = ib(ii), ib(ii+1)-1 jcol = jb(kb) jpos = iw(jcol) if ( jpos == 0 ) then len = len + 1 if ( nzmax < len ) then ierr = ii return end if jc(len) = jcol if ( values ) then c(len) = b(kb) end if iw(jcol)= len else if ( values ) then c(jpos) = c(jpos) + b(kb) end if end if end do do k = ic(ii), len iw(jc(k)) = 0 end do ic(ii+1) = len+1 end do
return endsubroutine
endmodule
Please let me how to over come.
Thanking you.
Infant83
commented
4 years ago Hi, there were some problems in just dragging lines and pasting to the board. I have uploaded updated sparse_tool.f90 file in the master branch.
Try to check it.
Sincerely, HJ.
Hi Infant, When building tbfit, it will fail to build.
platform : Linux, intel compiler 2018 ( ifort, mpiifort )makeflie:
OPTIONS= -fpp -DMPI -DF08 -DSPGLIB -DMKL_SPARSE -DSCALAPACKF90 = mpiifort $(OPTIONS)FFLAG = -O3 -ipo -axCORE-AVX2 -xSSE4.2 -heap-arrays -nogen-interfacesSPGLIB = -L/home/user/Tools/spglib/lib -lsymspgBIN = ~/code/binMKLPATH = $(MKLROOT)LAPACK = -L$(MKLPATH)/lib/intel64/ -mkl=sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -liomp5BLAS =INCLUDE = -I$(MKLPATH)/includeSCALAPACK = /opt/intel/compilers_and_libraries_2018.2.199/linux/mkl/lib/intel64/libmkl_scalapack_lp64.aThe mkl_spblas.f90 has already existed in $(MKLPATH)/include/mkl_spblas.f90
error:
Could you help me to fix it? Thank you.