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This commit is contained in:
Pietro Bonfa 2021-10-20 09:57:41 +02:00
parent 41aef76228
commit 00ae01e896
1 changed files with 60 additions and 15 deletions
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75
FFTXlib/tests/test_fwinv_gpu.f90
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@ -31,10 +31,13 @@ program test_fwinv_gpu
#endif
#endif
!
! Prepare MPI and communicators
CALL mpi_data_init(mp%me, mp%n, mp%root, mp%comm)
!
CALL test%init()
!
! A rather large threshold is necessary to match the results of all
! possible implementations.
test%tolerance64 = 1.d-10
!
CALL save_random_seed("test_fwinv_gpu", mp%me)
@ -54,7 +57,8 @@ program test_fwinv_gpu
END DO
!
#if defined(__CUDA)
! the batched FFT is only implemented for GPU
! the batched FFT is only implemented for GPU,
! will segault if called on non-implemented version.
CALL test_fwfft_many_gpu_1(mp, test, .true., 1)
CALL test_fwfft_many_gpu_1(mp, test, .false., 1)
!
@ -100,8 +104,10 @@ program test_fwinv_gpu
REAL(DP), ALLOCATABLE :: g(:, :)
!
REAL(DP), PARAMETER :: gcut = 80.d0
REAL(DP), PARAMETER :: dual = 4.d0
REAL(DP), PARAMETER :: pi=4.D0*DATAN(1.D0)
!
! Define a direct lattice
at = RESHAPE((/10.d0, 0.d0, 0.d0, 0.d0, 10.d0, 0.d0, 0.d0, 0.d0, 10.d0/), shape(at))
!
alat = SQRT ( at(1,1)**2+at(2,1)**2+at(3,1)**2 )
@ -111,22 +117,43 @@ program test_fwinv_gpu
!
tpiba = 2.0d0*pi/alat
!
! And the related recuprocal space
CALL recips(at(1, 1), at(1, 2), at(1, 3), bg(1, 1), bg(1, 2), bg(1, 3))
!
! In a FFT of flavor='wave' the dual, here set to 4.0d0, will multiply gcut to obtain
! the cutoff for hosting "charges" i.e. wfc**2.
!
CALL fft_type_init(dfft, smap, flavor, gamma_only, parallel, comm, at, bg, gcut, 4.0d0, &
! Inputs are:
! dfft -> the fft type containing all details about the distributed grid
! smap -> the map of the sticks used to distribute the data in rec. space
! flavor -> can be be 'wave' or 'rho'
! gamma_only -> setup the complex FFT to perform two real FFTs at a time
! parallel -> true if more than 1 process will take part in the FFT, false otherwise
! comm -> the mpi communicator to be used for messages among the processes performing the FFTs,
! basically alltoall communications to perform (partial) transposition of the data
! at -> the real space lattice, needs to be define in units of alat
! bg -> the reciprocal lattice
! gcut -> the cutoff for the plane wave expansion for flavor='wave'
! dual -> the dimension of the sphere of g vectors (generally meant
! to be large enough to host products of wavefunctions)
! nyfft -> data are decomposed along Z in real space when parallel=.true.,
! along X in real space when parallel=.false., and as sticks in reciprocal
! space. nyfft describes a second level of division along another dimension in real space
! or, when enabled, as portions of multiple bands. ???
! nmany -> maximum number of bands to be transformed simultaneously ???
!
CALL fft_type_init(dfft, smap, flavor, gamma_only, parallel, comm, at, bg, gcut, dual, &
& nyfft=nyfft, nmany=1)
!
! Create a map between g vectors and distributed grid point in the fft.
! We will not he gvectors, but the map, stored in dfft$nl and dfft%nlm (nl minus, for gamma case)
! will be used to check only physically relevant numbers.
!
ALLOCATE (g(3, dfft%ngm))
!
! Largest g vector size
ngm = dfft%ngm
!
! WHY NO DIVIDE BY TWO?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!?!
!IF (gamma_only) ngm = (ngm + 1)/2
!
#if defined(__MPI)
CALL MPI_ALLREDUCE(ngm, ngm_g, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
#else
@ -416,7 +443,7 @@ program test_fwinv_gpu
! Test 1
!
IF ( ny .gt. 1 ) THEN
! Allocate variables
! Allocate variables and fill realspace data with random numbers
ALLOCATE(data_in(dfft%nnr_tg), aux(dfft%nnr_tg))
ALLOCATE(data_in_d(dfft%nnr_tg))
CALL fill_random(data_in, data_in_d, dfft%nnr_tg)
@ -424,6 +451,7 @@ program test_fwinv_gpu
CALL fwfft( 'tgWave' , data_in, dfft, 1 )
CALL fwfft( 'tgWave' , data_in_d, dfft, 1 )
ELSE
! Allocate variables and fill realspace data with random numbers
ALLOCATE(data_in(dfft%nnr), aux(dfft%nnr))
ALLOCATE(data_in_d(dfft%nnr))
CALL fill_random(data_in, data_in_d, dfft%nnr)
@ -431,16 +459,22 @@ program test_fwinv_gpu
CALL fwfft( 'Wave' , data_in, dfft, 1 )
CALL fwfft( 'Wave' , data_in_d, dfft, 1 )
ENDIF
! data from GPU is moved to an auxiliary array to compare the results of the GPU
! and the CPU implementation on the host
aux = data_in_d
! Check
!
! Check, only the values relevant for a wavefunction FFT are considered
DO i=1,dfft%ngw
IF (gamma_only) CALL test%assert_close( data_in(dfft%nlm(i)), aux(dfft%nlm(i)) )
IF (.not. gamma_only) CALL test%assert_close( data_in(dfft%nl(i)), aux(dfft%nl(i)) )
ENDDO
!
DEALLOCATE(data_in, data_in_d, aux)
!
!
! Test 2
!
DEALLOCATE(data_in, data_in_d, aux)
! Same as above
ALLOCATE(data_in(dfft%nnr), aux(dfft%nnr))
ALLOCATE(data_in_d(dfft%nnr))
CALL fill_random(data_in, data_in_d, dfft%nnr)
@ -448,8 +482,13 @@ program test_fwinv_gpu
CALL fwfft( 'Rho' , data_in, dfft, 1 )
CALL fwfft( 'Rho' , data_in_d, dfft, 1 )
aux = data_in_d
! Check
CALL test%assert_close( data_in(1:dfft%ngm), aux(1:dfft%ngm) )
!
! Check, only the values relevant for a product of wavefunctions are considered
!
DO i=1,dfft%ngm
IF (gamma_only) CALL test%assert_close( data_in(dfft%nlm(i)), aux(dfft%nlm(i)) )
IF (.not. gamma_only) CALL test%assert_close( data_in(dfft%nl(i)), aux(dfft%nl(i)) )
ENDDO
!
CALL fft_desc_finalize(dfft, smap)
DEALLOCATE(data_in, data_in_d, aux)
@ -490,16 +529,19 @@ program test_fwinv_gpu
! Allocate variables
ALLOCATE(data_in(dfft%nnr_tg), aux(dfft%nnr_tg))
ALLOCATE(data_in_d(dfft%nnr_tg))
!
! Data here is not correctly filled, but this test is disabled.
! This is left as TODO!!!
!
CALL fill_random(data_in, data_in_d, dfft%nnr_tg)
!
CALL invfft( 'tgWave' , data_in, dfft, 1 )
CALL invfft( 'tgWave' , data_in_d, dfft, 1 )
ELSE
!
! Allocate variables
ALLOCATE(data_in(dfft%nnr), aux(dfft%nnr))
ALLOCATE(data_in_d(dfft%nnr))
!
! Prepare input data, only vectors of wavefunctions
data_in = (0.d0, 0.d0)
CALL fill_random_cpu(aux, dfft%ngw)
@ -591,8 +633,7 @@ program test_fwinv_gpu
start = i*dfft%nnr
CALL fwfft( 'Wave' , data_in(1+start:), dfft, 1 )
aux(1:dfft%nnr) = data_in_d(start+1:start+dfft%nnr)
! Check
!CALL test%assert_close( data_in(start+1:start+dfft%ngw), aux(start+1:start+dfft%ngw) )
! Check only gamma
IF (gamma_only) CALL test%assert_close( data_in(dfft%nlm(1)+start), aux(dfft%nlm(1)) )
IF (.not. gamma_only) CALL test%assert_close( data_in(dfft%nl(1)+start), aux(dfft%nl(1)) )
!
@ -689,6 +730,10 @@ program test_fwinv_gpu
ALLOCATE(data_in_d(dfft%nnr*howmany))
data_in = (0.d0, 0.d0)
CALL fill_random_cpu(aux, dfft%ngm)
!
! Prepare vectors assuming that a product of wfcs in reciprocal space
! is stored in data_in
!
DO i=1, dfft%ngm
IF (gamma_only) data_in(dfft%nlm(i)) = aux(i)
IF (.not. gamma_only) data_in(dfft%nl(i)) = aux(i)
@ -698,7 +743,7 @@ program test_fwinv_gpu
start = i*dfft%nnr
data_in(start+1:start+dfft%nnr) = data_in(1:dfft%nnr)
ENDDO
! copy to gpu and cleanup aux
! copy to gpu input data and cleanup aux
data_in_d = data_in
aux = (0.d0, 0.d0)