Skip to content

GitLab

Commit 4ca77db1 authored by Victor Yu's avatar Victor Yu
Browse files

Stop ifort from creating temp array in ELPA2 kernel

parent 9ed1e6ab
Hide whitespace changes
Inline Side-by-side
CHANGELOG.md
View file @ 4ca77db1
# ELSI changelog
## v2.6.1 (June 2020)
## Not released
### PEXSI
* Removed an improper abort from the error handling code of PEXSI.
### ELPA
* Fix a performance regression of the ELPA2 generic kernel.
### Known issues
* The ELPA code can not be compiled with the NAG Fortran compiler, due to the
......@@ -13,6 +13,11 @@
* Depending on the choice of k-points, the complex PEXSI solver may randomly
fail at the inertia counting stage.
## v2.6.1 (June 2020)
### PEXSI
* Removed an improper abort from the error handling code of PEXSI.
## v2.6.0 (June 2020)
### ELSI interface
......
CMakeLists.txt
View file @ 4ca77db1
......@@ -7,7 +7,7 @@ SET(elsi_URL "http://elsi-interchange.org")
SET(elsi_EMAIL "elsi-team@duke.edu")
SET(elsi_LICENSE "BSD 3")
SET(elsi_DESCRIPTION "Electronic Structure Infrastructure")
SET(elsi_DATESTAMP "20200629")
SET(elsi_DATESTAMP "20200718")
### CMake modules ###
LIST(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
......
external/ELPA/CMakeLists.txt
View file @ 4ca77db1
......@@ -29,8 +29,9 @@ LIST(APPEND elpa_src
src/mod_precision.f90
src/mod_redist_band.f90
src/mod_scalapack_interfaces.f90
src/mod_single_hh_trafo_real.f90
src/resident_set_size.c
src/single_hh_trafo_real_dp.f90
src/single_hh_trafo_real_sp.f90
src/time.c
src/virtual_memory.c)
......
external/ELPA/src/elpa1_compute_private.f90
View file @ 4ca77db1
......@@ -3683,7 +3683,7 @@ contains
integer(kind=ik) :: i, j, lwork, liwork, info
integer(kind=BLAS_KIND) :: infoBLAS
integer(kind=ik), allocatable :: iwork(:)
integer(kind=BLAS_KIND), allocatable :: iwork(:)
logical, intent(in) :: wantDebug
logical, intent(out) :: success
......@@ -3709,7 +3709,7 @@ contains
call check_allocate_f("solve_tridi_single: work, iwork", 603, istat, errorMessage)
call obj%timer%start("blas")
call DSTEDC('I', int(nlen,kind=BLAS_KIND), d, e, q, int(ldq,kind=BLAS_KIND), &
work, int(lwork,kind=BLAS_KIND), int(iwork,kind=BLAS_KIND), int(liwork,kind=BLAS_KIND), &
work, int(lwork,kind=BLAS_KIND), iwork, int(liwork,kind=BLAS_KIND), &
infoBLAS)
info = int(infoBLAS,kind=ik)
call obj%timer%stop("blas")
......@@ -4275,7 +4275,7 @@ contains
integer(kind=ik) :: i, j, lwork, liwork, info
integer(kind=BLAS_KIND) :: infoBLAS
integer(kind=ik), allocatable :: iwork(:)
integer(kind=BLAS_KIND), allocatable :: iwork(:)
logical, intent(in) :: wantDebug
logical, intent(out) :: success
......@@ -4301,7 +4301,7 @@ contains
call check_allocate_f("solve_tridi_single: work, iwork", 603, istat, errorMessage)
call obj%timer%start("blas")
call DSTEDC('I', int(nlen,kind=BLAS_KIND), d, e, q, int(ldq,kind=BLAS_KIND), &
work, int(lwork,kind=BLAS_KIND), int(iwork,kind=BLAS_KIND), int(liwork,kind=BLAS_KIND), &
work, int(lwork,kind=BLAS_KIND), iwork, int(liwork,kind=BLAS_KIND), &
infoBLAS)
info = int(infoBLAS,kind=ik)
call obj%timer%stop("blas")
......@@ -7546,7 +7546,7 @@ contains
integer(kind=ik) :: i, j, lwork, liwork, info
integer(kind=BLAS_KIND) :: infoBLAS
integer(kind=ik), allocatable :: iwork(:)
integer(kind=BLAS_KIND), allocatable :: iwork(:)
logical, intent(in) :: wantDebug
logical, intent(out) :: success
......@@ -7572,7 +7572,7 @@ contains
call check_allocate_f("solve_tridi_single: work, iwork", 603, istat, errorMessage)
call obj%timer%start("blas")
call SSTEDC('I', int(nlen,kind=BLAS_KIND), d, e, q, int(ldq,kind=BLAS_KIND), &
work, int(lwork,kind=BLAS_KIND), int(iwork,kind=BLAS_KIND), int(liwork,kind=BLAS_KIND), &
work, int(lwork,kind=BLAS_KIND), iwork, int(liwork,kind=BLAS_KIND), &
infoBLAS)
info = int(infoBLAS,kind=ik)
call obj%timer%stop("blas")
......@@ -8138,7 +8138,7 @@ contains
integer(kind=ik) :: i, j, lwork, liwork, info
integer(kind=BLAS_KIND) :: infoBLAS
integer(kind=ik), allocatable :: iwork(:)
integer(kind=BLAS_KIND), allocatable :: iwork(:)
logical, intent(in) :: wantDebug
logical, intent(out) :: success
......@@ -8164,7 +8164,7 @@ contains
call check_allocate_f("solve_tridi_single: work, iwork", 603, istat, errorMessage)
call obj%timer%start("blas")
call SSTEDC('I', int(nlen,kind=BLAS_KIND), d, e, q, int(ldq,kind=BLAS_KIND), &
work, int(lwork,kind=BLAS_KIND), int(iwork,kind=BLAS_KIND), int(liwork,kind=BLAS_KIND), &
work, int(lwork,kind=BLAS_KIND), iwork, int(liwork,kind=BLAS_KIND), &
infoBLAS)
info = int(infoBLAS,kind=ik)
call obj%timer%stop("blas")
......
external/ELPA/src/mod_compute_hh_trafo.f90
View file @ 4ca77db1
......@@ -70,8 +70,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -132,7 +130,7 @@ contains
&real&
&_generic_&
&double&
& (a(1:stripe_width,j+off+a_off-1:a_dim2,istripe),w, nbw, nl, stripe_width, nbw)
& (a(1,j+off+a_off-1,istripe),w, nbw, nl, stripe_width, nbw)
enddo
......@@ -140,8 +138,7 @@ contains
&real&
&_cpu_&
&double&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
kernel_time = kernel_time + mpi_wtime()-ttt
......@@ -171,8 +168,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -233,7 +228,7 @@ contains
&real&
&_generic_&
&single&
& (a(1:stripe_width,j+off+a_off-1:a_dim2,istripe),w, nbw, nl, stripe_width, nbw)
& (a(1,j+off+a_off-1,istripe),w, nbw, nl, stripe_width, nbw)
enddo
......@@ -241,8 +236,7 @@ contains
&real&
&_cpu_&
&single&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
kernel_time = kernel_time + mpi_wtime()-ttt
......@@ -330,7 +324,7 @@ contains
&complex&
&_generic_&
&double&
& (a(1:stripe_width,j+off+a_off:a_dim2,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
enddo
......@@ -413,7 +407,7 @@ contains
&complex&
&_generic_&
&single&
& (a(1:stripe_width,j+off+a_off:a_dim2,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
enddo
......
external/ELPA/src/mod_compute_hh_trafo_avx.f90
View file @ 4ca77db1
......@@ -70,8 +70,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -139,8 +137,7 @@ contains
&real&
&_cpu_&
&double&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
kernel_time = kernel_time + mpi_wtime()-ttt
......@@ -170,8 +167,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -239,8 +234,7 @@ contains
&real&
&_cpu_&
&single&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
kernel_time = kernel_time + mpi_wtime()-ttt
......
external/ELPA/src/mod_compute_hh_trafo_avx2.f90
View file @ 4ca77db1
......@@ -70,8 +70,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -139,8 +137,7 @@ contains
&real&
&_cpu_&
&double&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
kernel_time = kernel_time + mpi_wtime()-ttt
......@@ -170,8 +167,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -239,8 +234,7 @@ contains
&real&
&_cpu_&
&single&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
kernel_time = kernel_time + mpi_wtime()-ttt
......
external/ELPA/src/mod_compute_hh_trafo_avx512.f90
View file @ 4ca77db1
......@@ -70,8 +70,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -139,8 +137,7 @@ contains
&real&
&_cpu_&
&double&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
kernel_time = kernel_time + mpi_wtime()-ttt
......@@ -170,8 +167,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -239,8 +234,7 @@ contains
&real&
&_cpu_&
&single&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
kernel_time = kernel_time + mpi_wtime()-ttt
......
external/ELPA/src/mod_compute_hh_trafo_cuda.f90
View file @ 4ca77db1
......@@ -70,8 +70,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -155,7 +153,7 @@ contains
&real&
&_generic_&
&double&
& (a(1:stripe_width,j+off+a_off-1:a_dim2,istripe),w, nbw, nl, stripe_width, nbw)
& (a(1,j+off+a_off-1,istripe),w, nbw, nl, stripe_width, nbw)
enddo
......@@ -163,8 +161,7 @@ contains
&real&
&_cpu_&
&double&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
endif
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
......@@ -195,8 +192,6 @@ contains
use elpa_abstract_impl
use, intrinsic :: iso_c_binding
use single_hh_trafo_real
use cuda_c_kernel
use cuda_functions
......@@ -280,7 +275,7 @@ contains
&real&
&_generic_&
&single&
& (a(1:stripe_width,j+off+a_off-1:a_dim2,istripe),w, nbw, nl, stripe_width, nbw)
& (a(1,j+off+a_off-1,istripe),w, nbw, nl, stripe_width, nbw)
enddo
......@@ -288,8 +283,7 @@ contains
&real&
&_cpu_&
&single&
& (a(1:stripe_width,1+off+a_off:1+off+a_off+nbw-1,istripe), bcast_buffer(1:nbw,off+1), nbw, nl,&
stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
endif
kernel_flops = kernel_flops + 4*int(nl,lik)*int(ncols,lik)*int(nbw,lik)
......@@ -401,7 +395,7 @@ contains
&complex&
&_generic_&
&double&
& (a(1:stripe_width,j+off+a_off:a_dim2,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
enddo
endif
......@@ -514,7 +508,7 @@ contains
&complex&
&_generic_&
&single&
& (a(1:stripe_width,j+off+a_off:a_dim2,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
& (a(1,j+off+a_off,istripe), bcast_buffer(1,j+off),nbw,nl,stripe_width)
enddo
endif
......
external/ELPA/src/mod_single_hh_trafo_real.f90 deleted 100644 → 0
View file @ 9ed1e6ab
module single_hh_trafo_real
implicit none
public single_hh_trafo_real_cpu_double
public single_hh_trafo_real_cpu_single
contains
subroutine single_hh_trafo_real_cpu_double(q, hh, nb, nq, ldq)
use elpa_abstract_impl
use precision
! Perform single real Householder transformation.
! This routine is not performance critical and thus it is coded here in Fortran
implicit none
! class(elpa_abstract_impl_t), intent(inout) :: obj
integer(kind=ik), intent(in) :: nb, nq, ldq
! real(kind=rk8), intent(inout) :: q(ldq, *)
! real(kind=rk8), intent(in) :: hh(*)
real(kind=rk8), intent(inout) :: q(1:ldq, 1:nb)
real(kind=rk8), intent(in) :: hh(1:nb)
integer(kind=ik) :: i
real(kind=rk8) :: v(nq)
!#ifdef WITH_OPENMP
! call obj%timer%start("single_hh_trafo_real_cpu_openmp_double")
!#else
! call obj%timer%start("single_hh_trafo_real_cpu_double")
!#endif
! v = q * hh
v(:) = q(1:nq,1)
do i=2,nb
v(:) = v(:) + q(1:nq,i) * hh(i)
enddo
! v = v * tau
v(:) = v(:) * hh(1)
! q = q - v * hh**T
q(1:nq,1) = q(1:nq,1) - v(:)
do i=2,nb
q(1:nq,i) = q(1:nq,i) - v(:) * hh(i)
enddo
!#ifdef WITH_OPENMP
! call obj%timer%stop("single_hh_trafo_real_cpu_openmp_double")
!#else
! call obj%timer%stop("single_hh_trafo_real_cpu_double")
!#endif
end subroutine
! single precision implementation at the moment duplicated !!!
subroutine single_hh_trafo_real_cpu_single(q, hh, nb, nq, ldq)
use elpa_abstract_impl
use precision
! Perform single real Householder transformation.
! This routine is not performance critical and thus it is coded here in Fortran
implicit none
!class(elpa_abstract_impl_t), intent(inout) :: obj
integer(kind=ik), intent(in) :: nb, nq, ldq
! real(kind=rk4), intent(inout) :: q(ldq, *)
! real(kind=rk4), intent(in) :: hh(*)
real(kind=rk4), intent(inout) :: q(1:ldq, 1:nb)
real(kind=rk4), intent(in) :: hh(1:nb)
integer(kind=ik) :: i
real(kind=rk4) :: v(nq)
!#ifdef WITH_OPENMP
! call obj%timer%start("single_hh_trafo_real_cpu_openmp_single")
!#else
! call obj%timer%start("single_hh_trafo_real_cpu_single")
!#endif
! v = q * hh
v(:) = q(1:nq,1)
do i=2,nb
v(:) = v(:) + q(1:nq,i) * hh(i)
enddo
! v = v * tau
v(:) = v(:) * hh(1)
! q = q - v * hh**T
q(1:nq,1) = q(1:nq,1) - v(:)
do i=2,nb
q(1:nq,i) = q(1:nq,i) - v(:) * hh(i)
enddo
!#ifdef WITH_OPENMP
! call obj%timer%stop("single_hh_trafo_real_cpu_openmp_single")
!#else
! call obj%timer%stop("single_hh_trafo_real_cpu_single")
!#endif
end subroutine
end module
external/ELPA/src/single_hh_trafo_real_dp.f90 0 → 100644
View file @ 4ca77db1
subroutine single_hh_trafo_real_cpu_double(q, hh, nb, nq, ldq)
use elpa_abstract_impl
use precision
! Perform single real Householder transformation.
! This routine is not performance critical and thus it is coded here in Fortran
implicit none
integer(kind=ik), intent(in) :: nb, nq, ldq
real(kind=rk8), intent(inout) :: q(ldq, *)
real(kind=rk8), intent(in) :: hh(*)
integer(kind=ik) :: i
real(kind=rk8) :: v(nq)
! v = q * hh
v(:) = q(1:nq,1)
do i=2,nb
v(:) = v(:) + q(1:nq,i) * hh(i)
enddo
! v = v * tau
v(:) = v(:) * hh(1)
! q = q - v * hh**T
q(1:nq,1) = q(1:nq,1) - v(:)
do i=2,nb
q(1:nq,i) = q(1:nq,i) - v(:) * hh(i)
enddo
end subroutine
external/ELPA/src/single_hh_trafo_real_sp.f90 0 → 100644
View file @ 4ca77db1
subroutine single_hh_trafo_real_cpu_single(q, hh, nb, nq, ldq)
use elpa_abstract_impl
use precision
! Perform single real Householder transformation.
! This routine is not performance critical and thus it is coded here in Fortran
implicit none
integer(kind=ik), intent(in) :: nb, nq, ldq
real(kind=rk4), intent(inout) :: q(ldq, *)
real(kind=rk4), intent(in) :: hh(*)
integer(kind=ik) :: i
real(kind=rk4) :: v(nq)
! v = q * hh
v(:) = q(1:nq,1)
do i=2,nb
v(:) = v(:) + q(1:nq,i) * hh(i)
enddo
! v = v * tau
v(:) = v(:) * hh(1)
! q = q - v * hh**T
q(1:nq,1) = q(1:nq,1) - v(:)
do i=2,nb
q(1:nq,i) = q(1:nq,i) - v(:) * hh(i)
enddo
end subroutine
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment