mirror of https://gitlab.com/QEF/q-e.git
- cleanup of FFT+OpenMP stuff ...
tested: internal FFTW (__FFTW) + OpenMP, ACML multithread (__ACML), ESSL multithread (__ESSL) In all other cases for hybrid MPI+OpenMP the internal FFTW is recommended . multithreaded internal FFTW is faster than ACML (on opteron dual core) and slower than ESSL . So I would say that for hybrid parallelism use internal FFTW + OpenMP a part where ESSL multithread (esslsmp) are available. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5799 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni
parent
5657f77cc8
commit
7503af2318
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001-2004 PWSCF group
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! Copyright (C) 2001-2009 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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@ -83,9 +83,6 @@ SUBROUTINE tg_cft3s( f, dfft, isgn, use_task_groups )
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INTEGER :: planes( dfft%nr1x )
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LOGICAL :: use_tg
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!
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#if defined __OPENMP
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REAL(DP) :: tscale
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#endif
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!
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CALL start_clock( 'cft3s' )
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!
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@ -186,11 +183,6 @@ SUBROUTINE tg_cft3s( f, dfft, isgn, use_task_groups )
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!
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END IF
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!
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#if defined __OPENMP
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tscale = 1.0_DP / (n1 * n2 * n3)
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CALL ZDSCAL ( SIZE(f), tscale, f(1), 1);
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#endif
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!
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END IF
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!
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DEALLOCATE( aux )
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@ -195,46 +195,22 @@
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#if defined __FFTW
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#if defined __OPENMP
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IF( fw_planz( icurrent) /= 0 ) CALL DESTROY_PLAN_1D( fw_planz( icurrent) )
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IF( bw_planz( icurrent) /= 0 ) CALL DESTROY_PLAN_1D( bw_planz( icurrent) )
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idir = -1; CALL CREATE_PLAN_1D( fw_planz( icurrent), nz, idir)
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idir = 1; CALL CREATE_PLAN_1D( bw_planz( icurrent), nz, idir)
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#else
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IF( fw_planz( icurrent) /= 0 ) CALL DESTROY_PLAN_1D( fw_planz( icurrent) )
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IF( bw_planz( icurrent) /= 0 ) CALL DESTROY_PLAN_1D( bw_planz( icurrent) )
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idir = -1; CALL CREATE_PLAN_1D( fw_planz( icurrent), nz, idir)
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idir = 1; CALL CREATE_PLAN_1D( bw_planz( icurrent), nz, idir)
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#endif
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#elif defined __ACML
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#if defined __OPENMP
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CALL ZFFT1MX(0, 1.0_DP, .FALSE., nsl, nz, c(1), 1, ldz, &
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cout(1), 1, ldz, fw_tablez(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .FALSE., nsl, nz, c(1), 1, ldz, &
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cout(1), 1, ldz, bw_tablez(1, icurrent), INFO)
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#else
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tscale = 1.0_DP / nz
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CALL ZFFT1MX(0, tscale, .FALSE., nsl, nz, c(1), 1, ldz, &
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cout(1), 1, ldz, fw_tablez(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .FALSE., nsl, nz, c(1), 1, ldz, &
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cout(1), 1, ldz, bw_tablez(1, icurrent), INFO)
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#endif
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#elif defined __FFTW3
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#if defined __OPENMP
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IF( fw_planz( icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_planz( icurrent) )
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IF( bw_planz( icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_planz( icurrent) )
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idir = -1
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@ -244,31 +220,10 @@
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CALL dfftw_plan_many_dft( bw_planz( icurrent), 1, nz, nsl, c, &
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(/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_ESTIMATE)
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#else
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IF( fw_planz( icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_planz( icurrent) )
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IF( bw_planz( icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_planz( icurrent) )
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idir = -1
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CALL dfftw_plan_many_dft( fw_planz( icurrent), 1, nz, nsl, c, &
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(/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_ESTIMATE)
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idir = 1
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CALL dfftw_plan_many_dft( bw_planz( icurrent), 1, nz, nsl, c, &
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(/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_ESTIMATE)
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#endif
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#elif defined __ESSL || defined __LINUX_ESSL
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#if defined __OPENMP
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tscale = 1.0_DP
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#else
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tscale = 1.0_DP / nz
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#endif
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CALL DCFT ( 1, c(1), 1, ldz, cout(1), 1, ldz, nz, nsl, 1, &
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tscale, fw_tablez(1, icurrent), ltabl, work(1), lwork)
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CALL DCFT ( 1, c(1), 1, ldz, cout(1), 1, ldz, nz, nsl, -1, &
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@ -311,47 +266,41 @@
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ldz_t = ldz
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!
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IF (isign < 0) THEN
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!$omp parallel default(none) private(tid,offset,i) shared(c,isign,nsl,fw_planz,ip) &
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!$omp & firstprivate(ldz_t)
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#if defined __HPM
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tid = OMP_GET_THREAD_NUM()
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CALL f_hpmtstart( 40 + tid, "FW-1z" )
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#endif
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!$omp parallel default(none) private(tid,offset,i,tscale) shared(c,isign,nsl,fw_planz,ip,nz,cout,ldz) &
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!$omp & firstprivate(ldz_t)
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!$omp do
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DO i=1, nsl
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offset = 1 + ((i-1)*ldz_t)
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CALL FFT_Z_STICK_SINGLE(fw_planz( ip), c(offset), ldz_t)
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END DO
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!$omp end do
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#if defined __HPM
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CALL f_hpmtstop( 40 + tid )
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#endif
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tscale = 1.0_DP / nz
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!$omp workshare
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl ) * tscale
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!$omp end workshare
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!$omp end parallel
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ELSE IF (isign > 0) THEN
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!$omp parallel default(none) private(tid,offset,i) shared(c,isign,nsl,bw_planz,ip) firstprivate(ldz_t)
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#if defined __HPM
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tid = OMP_GET_THREAD_NUM()
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CALL f_hpmtstart( 10 + tid, "BW-1z" )
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#endif
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!$omp parallel default(none) private(tid,offset,i) shared(c,isign,nsl,bw_planz,ip,cout,ldz) &
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!$omp & firstprivate(ldz_t)
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!$omp do
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DO i=1, nsl
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offset = 1 + ((i-1)* ldz_t)
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CALL FFT_Z_STICK_SINGLE(bw_planz( ip), c(offset), ldz_t)
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END DO
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!$omp end do
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#if defined __HPM
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CALL f_hpmtstop( 10 + tid )
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#endif
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!$omp workshare
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl )
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!$omp end workshare
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!$omp end parallel
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END IF
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl )
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#else
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IF (isign < 0) THEN
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CALL FFT_Z_STICK(fw_planz( ip), c(1), ldz, nsl)
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl ) / nz
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tscale = 1.0_DP / nz
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl ) * tscale
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ELSE IF (isign > 0) THEN
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CALL FFT_Z_STICK(bw_planz( ip), c(1), ldz, nsl)
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl )
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@ -361,26 +310,6 @@
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#elif defined __ACML
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#if defined __OPENMP
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IF( isign < 0 ) THEN
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!$omp parallel do private(offset, i, INFO) shared(c,fw_tablez,ip,ldz,nsl,cout) default(none)
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DO i=1, nsl
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offset = 1 + ((i-1)*ldz)
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CALL ZFFT1DX (-1,1.0_DP,.FALSE.,ldz,c(offset),1,cout(offset),1, fw_tablez(1, ip), INFO )
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ENDDO
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!$omp end parallel do
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ELSE IF( isign > 0 ) THEN
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!$omp parallel do private(offset, i, INFO) shared(c,bw_tablez,ip,ldz,nsl,cout) default(none)
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DO i=1, nsl
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offset = 1 + ((i-1)*ldz)
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CALL ZFFT1DX (1,1.0_DP,.FALSE.,ldz,c(offset),1,cout(offset),1, bw_tablez(1, ip), INFO )
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ENDDO
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!$omp end parallel do
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END IF
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#else
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IF( isign < 0 ) THEN
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tscale = 1.0_DP / nz
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CALL ZFFT1MX(-1, tscale, .FALSE., nsl, ldz, c(1), 1, ldz, cout(1), 1, ldz, &
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@ -390,31 +319,16 @@
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bw_tablez(1, ip),INFO)
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END IF
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#endif
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#elif defined __FFTW3
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#if defined __OPENMP
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IF (isign < 0) THEN
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CALL dfftw_execute_dft( fw_planz( ip), c, cout)
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cout( 1 : ldz * nsl ) = cout( 1 : ldz * nsl ) / nz
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tscale = 1.0_DP / nz
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cout( 1 : ldz * nsl ) = cout( 1 : ldz * nsl ) * tscale
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ELSE IF (isign > 0) THEN
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CALL dfftw_execute_dft( bw_planz( ip), c, cout)
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END IF
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#else
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IF (isign < 0) THEN
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CALL dfftw_execute_dft( fw_planz( ip), c, cout)
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cout( 1 : ldz * nsl ) = cout( 1 : ldz * nsl ) / nz
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ELSE IF (isign > 0) THEN
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CALL dfftw_execute_dft( bw_planz( ip), c, cout)
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END IF
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#endif
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#elif defined __SCSL
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IF ( isign < 0 ) THEN
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@ -434,11 +348,7 @@
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IF( isign < 0 ) THEN
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idir =+1
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#if defined __OPENMP
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tscale = 1.0_DP
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#else
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tscale = 1.0_DP / nz
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#endif
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CALL DCFT (0, c(1), 1, ldz, cout(1), 1, ldz, nz, nsl, idir, &
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tscale, fw_tablez(1, ip), ltabl, work, lwork)
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ELSE IF( isign > 0 ) THEN
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@ -612,25 +522,20 @@
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#elif defined __ACML
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#if defined __OPENMP
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., 1, ny, r(1), ldx, 1, r(1), ldx, 1,fw_tabley(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., 1, ny, r(1), ldx, 1, r(1), ldx, 1, bw_tabley(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, fw_tablex(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, bw_tablex(1, icurrent), INFO)
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#else
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tscale = 1.0_DP / ( nx * ny )
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#if defined __OPENMP
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., nx, ny, r(1), ldx, 1, r(1), ldx, 1,fw_tabley(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., nx, ny, r(1), ldx, 1, r(1), ldx, 1, bw_tabley(1, icurrent), INFO)
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CALL ZFFT1MX(0, tscale, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, fw_tablex(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, bw_tablex(1, icurrent), INFO)
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#else
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., 1, ny, r(1), ldx, 1, r(1), ldx, 1,fw_tabley(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., 1, ny, r(1), ldx, 1, r(1), ldx, 1, bw_tabley(1, icurrent), INFO)
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CALL ZFFT1MX(0, tscale, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, fw_tablex(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, bw_tablex(1, icurrent), INFO)
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#endif
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#elif defined __FFTW3
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IF ( ldx /= nx .OR. ldy /= ny ) THEN
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@ -672,7 +577,7 @@
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#if defined __OPENMP
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tscale = 1.0_DP
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tscale = 1.0_DP / ( nx * ny )
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CALL DCFT ( 1, r(1), ldx, 1, r(1), ldx, 1, ny, nx, 1, 1.0_DP, &
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fw_tabley( 1, icurrent), ltabl, work(1), lwork )
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CALL DCFT ( 1, r(1), ldx, 1, r(1), ldx, 1, ny, nx, -1, 1.0_DP, &
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@ -746,10 +651,6 @@
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!
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!$omp parallel default(none) private(offset,tid,k,j,i) shared(r,dofft,ip,fw_plan,nzl,nx) &
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!$omp & firstprivate(nx_t, ny_t, nzl_t, ldx_t, ldy_t)
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#if defined __HPM
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tid = OMP_GET_THREAD_NUM()
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CALL f_hpmtstart( 30 + tid, 'FW-2xy' )
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#endif
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!$omp do
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DO i=1,nzl
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offset = 1+ ((i-1)*(ldx_t*ldy_t))
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@ -766,19 +667,14 @@
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end do
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end do
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!$omp end do
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#if defined __HPM
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CALL f_hpmtstop( 30 + tid )
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#endif
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!$omp end parallel
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tscale = 1.0_DP / ( nx * ny )
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CALL ZDSCAL( ldx * ldy * nzl, tscale, r(1), 1)
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!
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ELSE IF( isign > 0 ) THEN
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!
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!$omp parallel default(none) private(offset,tid,k,j,i) shared(r,nx,nzl,dofft,ip,bw_plan) &
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!$omp & firstprivate(nx_t, ny_t, nzl_t, ldx_t, ldy_t)
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#if defined __HPM
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tid = OMP_GET_THREAD_NUM()
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CALL f_hpmtstart( 20 + tid, 'BW-2xy' )
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#endif
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!$omp do
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do i = 1, nx
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do k = 1, nzl
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@ -795,9 +691,6 @@
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CALL FFT_X_STICK_SINGLE( bw_plan(1,ip), r(offset), nx_t, ny_t, nzl_t, ldx_t, ldy_t )
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END DO
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!$omp end do
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#if defined __HPM
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CALL f_hpmtstop( 20 + tid )
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#endif
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!$omp end parallel
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!
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END IF
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@ -840,31 +733,18 @@ END IF
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#if defined __OPENMP
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IF( isign < 0 ) THEN
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!$omp parallel do private(kk,i,INFO) shared(nzl,nx,ny,dofft,ldx,ldy,r,fw_tablex,fw_tabley,ip) default(none)
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tscale = 1.0_DP / ( nx*ny )
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do k = 1, nzl
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kk = 1 + ( k - 1 ) * ldx * ldy
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CALL ZFFT1MX(-1, 1.0_DP, .TRUE., ny, nx, r(kk), 1, ldx, r(kk), 1, ldx, fw_tablex(1, ip), INFO)
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do i = 1, nx
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IF( dofft( i ) ) THEN
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kk = i + ( k - 1 ) * ldx * ldy
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CALL ZFFT1MX(-1, 1.0_DP, .TRUE., 1, ny, r(kk), ldx, 1, r(kk), ldx, 1,fw_tabley(1, ip), INFO)
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END IF
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end do
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CALL ZFFT1MX(-1, tscale, .TRUE., ny, nx, r(kk), 1, ldx, r(kk), 1, ldx, fw_tablex(1, ip), INFO)
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CALL ZFFT1MX(-1, 1.0_DP, .TRUE., nx, ny, r(kk), ldx, 1, r(kk), ldx, 1, fw_tabley(1, ip), INFO)
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end do
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!$omp end parallel do
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ELSE IF( isign > 0 ) THEN
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!$omp parallel do private(kk,i,INFO) shared(nzl,nx,ny,dofft,ldx,ldy,r,bw_tabley,bw_tablex,ip) default(none)
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DO k = 1, nzl
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do i = 1, nx
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IF( dofft( i ) ) THEN
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kk = i + ( k - 1 ) * ldx * ldy
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CALL ZFFT1MX(1, 1.0_DP, .TRUE., 1, ny, r(kk), ldx, 1, r(kk), ldx, 1, bw_tabley(1, ip), INFO)
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END IF
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end do
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kk = 1 + ( k - 1 ) * ldx * ldy
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CALL ZFFT1MX(1, 1.0_DP, .TRUE., nx, ny, r(kk), ldx, 1, r(kk), ldx, 1, bw_tabley(1, ip), INFO)
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CALL ZFFT1MX(1, 1.0_DP, .TRUE., ny, nx, r(kk), 1, ldx, r(kk), 1, ldx, bw_tablex(1, ip), INFO)
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END DO
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!$omp end parallel do
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END IF
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|
@ -900,8 +780,6 @@ END IF
|
|||
|
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#elif defined __FFTW3
|
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|
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#if defined __OPENMP
|
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|
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IF ( ldx /= nx .OR. ldy /= ny ) THEN
|
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IF( isign < 0 ) THEN
|
||||
do j = 0, nzl-1
|
||||
|
|
@ -942,50 +820,6 @@ END IF
|
|||
END IF
|
||||
END IF
|
||||
|
||||
#else
|
||||
|
||||
IF ( ldx /= nx .OR. ldy /= ny ) THEN
|
||||
IF( isign < 0 ) THEN
|
||||
do j = 0, nzl-1
|
||||
CALL dfftw_execute_dft( fw_plan (1, ip), &
|
||||
r(1+j*ldx*ldy:), r(1+j*ldx*ldy:))
|
||||
end do
|
||||
do i = 1, nx
|
||||
do k = 1, nzl
|
||||
IF( dofft( i ) ) THEN
|
||||
j = i + ldx*ldy * ( k - 1 )
|
||||
call dfftw_execute_dft( fw_plan ( 2, ip), r(j:), r(j:))
|
||||
END IF
|
||||
end do
|
||||
end do
|
||||
tscale = 1.0_DP / ( nx * ny )
|
||||
CALL ZDSCAL( ldx * ldy * nzl, tscale, r(1), 1)
|
||||
ELSE IF( isign > 0 ) THEN
|
||||
do i = 1, nx
|
||||
do k = 1, nzl
|
||||
IF( dofft( i ) ) THEN
|
||||
j = i + ldx*ldy * ( k - 1 )
|
||||
call dfftw_execute_dft( bw_plan ( 2, ip), r(j:), r(j:))
|
||||
END IF
|
||||
end do
|
||||
end do
|
||||
do j = 0, nzl-1
|
||||
CALL dfftw_execute_dft( bw_plan( 1, ip), &
|
||||
r(1+j*ldx*ldy:), r(1+j*ldx*ldy:))
|
||||
end do
|
||||
END IF
|
||||
ELSE
|
||||
IF( isign < 0 ) THEN
|
||||
call dfftw_execute_dft( fw_plan( 1, ip), r(1:), r(1:))
|
||||
tscale = 1.0_DP / ( nx * ny )
|
||||
CALL ZDSCAL( ldx * ldy * nzl, tscale, r(1), 1)
|
||||
ELSE IF( isign > 0 ) THEN
|
||||
call dfftw_execute_dft( bw_plan( 1, ip), r(1:), r(1:))
|
||||
END IF
|
||||
END IF
|
||||
|
||||
#endif
|
||||
|
||||
#elif defined __ESSL || defined __LINUX_ESSL
|
||||
|
||||
#if defined __OPENMP
|
||||
|
|
|
|||
Loading…
Reference in New Issue