pw_fpga.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \note
!> This module contains routines necessary to operate on plane waves on INTEL
!> FPGAs using OpenCL. It depends at execution time on the board support
!> packages of the specific FPGA
!> \author Arjun Ramaswami
!> \author Robert Schade
! **************************************************************************************************
 
MODULE pw_fpga
   USE iso_c_binding,                   ONLY: c_char,&
                                              c_double_complex,&
                                              c_float_complex,&
                                              c_int,&
                                              c_null_char
   USE cp_files,                        ONLY: get_data_dir
   USE kinds,                           ONLY: dp,&
                                              sp
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
   PUBLIC :: pw_fpga_init, pw_fpga_finalize
   PUBLIC :: pw_fpga_init_bitstream
   PUBLIC :: pw_fpga_r3dc1d_3d_sp, pw_fpga_c1dr3d_3d_sp
   PUBLIC :: pw_fpga_r3dc1d_3d_dp, pw_fpga_c1dr3d_3d_dp
 
   INTERFACE
! **************************************************************************************************
!> \brief Initialize FPGA
!> \retval status if the routine failed or not
! **************************************************************************************************
      FUNCTION pw_fpga_initialize() RESULT(stat) &
         BIND(C, name="pw_fpga_initialize_")
         IMPORT
         INTEGER(KIND=C_INT)                    :: stat
      END FUNCTION pw_fpga_initialize
 
! **************************************************************************************************
!> \brief Destroy FPGA
! **************************************************************************************************
      SUBROUTINE pw_fpga_final() &
         BIND(C, name="pw_fpga_final_")
      END SUBROUTINE pw_fpga_final
 
   END INTERFACE
 
   INTERFACE
! **************************************************************************************************
!> \brief Check whether an fpga bitstream for the given FFT3d size is present & load binary if needed
!> \param data_path - path to the data directory
!> \param npts - fft3d size
!> \return res - true if fft3d size supported
! **************************************************************************************************
      FUNCTION pw_fpga_check_bitstream(data_path, n) RESULT(res) &
         BIND(C, name="pw_fpga_check_bitstream_")
         IMPORT
         CHARACTER(KIND=C_CHAR)        :: data_path(*)
         INTEGER(KIND=C_INT)           :: n(3)
         INTEGER(KIND=C_INT)           :: res
      END FUNCTION pw_fpga_check_bitstream
 
   END INTERFACE
 
   INTERFACE
! **************************************************************************************************
!> \brief single precision FFT3d using FPGA
!> \param dir - direction of FFT3d
!> \param npts - dimensions of FFT3d
!> \param single precision c_in...
! **************************************************************************************************
      SUBROUTINE pw_fpga_fft3d_sp(dir, n, c_in_sp) &
         BIND(C, name="pw_fpga_fft3d_sp_")
         IMPORT
         INTEGER(KIND=C_INT), VALUE              :: dir
         INTEGER(KIND=C_INT)                     :: n(3)
         COMPLEX(KIND=C_FLOAT_COMPLEX)           :: c_in_sp(n(1), n(2), n(3))
      END SUBROUTINE pw_fpga_fft3d_sp
   END INTERFACE
 
   INTERFACE
! **************************************************************************************************
!> \brief double precision FFT3d using FPGA
!> \param dir - direction of FFT3d
!> \param npts - dimensions of FFT3d
!> \param double precision c_in...
! **************************************************************************************************
      SUBROUTINE pw_fpga_fft3d_dp(dir, n, c_in_dp) &
         BIND(C, name="pw_fpga_fft3d_dp_")
         IMPORT
         INTEGER(KIND=C_INT), VALUE              :: dir
         INTEGER(KIND=C_INT)                     :: n(3)
         COMPLEX(KIND=C_DOUBLE_COMPLEX)          :: c_in_dp(n(1), n(2), n(3))
      END SUBROUTINE pw_fpga_fft3d_dp
   END INTERFACE
 
CONTAINS
 
! **************************************************************************************************
!> \brief Allocates resources on the fpga device
! **************************************************************************************************
   SUBROUTINE pw_fpga_init()
#if defined (__PW_FPGA)
      INTEGER :: stat
 
#if defined(__OFFLOAD) && !defined(__NO_OFFLOAD_PW)
#error "OFFLOAD and FPGA cannot be configured concurrently! Recompile with -D__NO_OFFLOAD_PW."
      cpabort("OFFLOAD and FPGA cannot be configured concurrently! Recompile with -D__NO_OFFLOAD_PW.")
#endif
      stat = pw_fpga_initialize()
      IF (stat /= 0) THEN
         cpabort("pw_fpga_init: failed")
      END IF
#endif
 
#if (__PW_FPGA_SP && !(__PW_FPGA))
#error "Define both __PW_FPGA_SP and __PW_FPGA"
      cpabort("Define both __PW_FPGA_SP and __PW_FPGA")
#endif
 
   END SUBROUTINE pw_fpga_init
 
! **************************************************************************************************
!> \brief Releases resources on the fpga device
! **************************************************************************************************
   SUBROUTINE pw_fpga_finalize()
#if defined (__PW_FPGA)
      CALL pw_fpga_final()
#endif
   END SUBROUTINE pw_fpga_finalize
 
! **************************************************************************************************
!> \brief perform an in-place double precision fft3d on the FPGA
!> \param n ...
!> \param c_out  ...
! **************************************************************************************************
   SUBROUTINE pw_fpga_r3dc1d_3d_dp(n, c_out)
      INTEGER, DIMENSION(:), INTENT(IN)          :: n
      COMPLEX(KIND=dp), INTENT(INOUT)            :: c_out(n(1), n(2), n(3))
 
#if ! defined (__PW_FPGA)
      mark_used(c_out)
      mark_used(n)
#else
      INTEGER                                     :: handle3
 
      CHARACTER(len=*), PARAMETER :: routinex = 'fw_fft_fpga_r3dc1d_dp'
 
      CALL timeset(routinex, handle3)
      CALL pw_fpga_fft3d_dp(+1, n, c_out)
      CALL timestop(handle3)
 
#endif
   END SUBROUTINE pw_fpga_r3dc1d_3d_dp
 
! **************************************************************************************************
!> \brief perform an in-place double precision inverse fft3d on the FPGA
!> \param n ...
!> \param c_out  ...
! **************************************************************************************************
   SUBROUTINE pw_fpga_c1dr3d_3d_dp(n, c_out)
      INTEGER, DIMENSION(:), INTENT(IN)                 :: n
      COMPLEX(KIND=dp), INTENT(INOUT)    :: c_out(n(1), n(2), n(3))
 
#if ! defined (__PW_FPGA)
      mark_used(c_out)
      mark_used(n)
#else
      INTEGER                                          :: handle3
 
      CHARACTER(len=*), PARAMETER :: routinex = 'bw_fft_fpga_c1dr3d_dp'
 
      CALL timeset(routinex, handle3)
      CALL pw_fpga_fft3d_dp(-1, n, c_out)
      CALL timestop(handle3)
 
#endif
   END SUBROUTINE pw_fpga_c1dr3d_3d_dp
 
! **************************************************************************************************
!> \brief perform an in-place single precision fft3d on the FPGA
!> \param n ...
!> \param c_out  ...
! **************************************************************************************************
   SUBROUTINE pw_fpga_r3dc1d_3d_sp(n, c_out)
      INTEGER, DIMENSION(:), INTENT(IN)                 :: n
      COMPLEX(KIND=dp), INTENT(INOUT)             :: c_out(n(1), n(2), n(3))
 
#if ! defined (__PW_FPGA)
      mark_used(c_out)
      mark_used(n)
#else
      COMPLEX, DIMENSION(:, :, :), POINTER             :: c_in_sp
      INTEGER                                          :: handle3
 
      CHARACTER(len=*), PARAMETER :: routinex = 'fw_fft_fpga_r3dc1d_sp'
 
      ALLOCATE (c_in_sp(n(1), n(2), n(3)))
      ! pointer to single precision complex array
      c_in_sp = cmplx(c_out, kind=sp)
 
      CALL timeset(routinex, handle3)
      CALL pw_fpga_fft3d_sp(+1, n, c_in_sp)
      CALL timestop(handle3)
 
      ! typecast sp back to dp
      !c_out = CMPLX(real(c_in_sp), 0.0_dp, KIND=dp)
      c_out = cmplx(c_in_sp, kind=dp)
 
      DEALLOCATE (c_in_sp)
#endif
   END SUBROUTINE pw_fpga_r3dc1d_3d_sp
 
! **************************************************************************************************
!> \brief perform an in-place single precision inverse fft3d on the FPGA
!> \param n ...
!> \param c_out  ...
! **************************************************************************************************
   SUBROUTINE pw_fpga_c1dr3d_3d_sp(n, c_out)
      INTEGER, DIMENSION(:), INTENT(IN)                 :: n
      COMPLEX(KIND=dp), INTENT(INOUT)             :: c_out(n(1), n(2), n(3))
 
#if ! defined (__PW_FPGA)
      mark_used(c_out)
      mark_used(n)
 
#else
      COMPLEX, DIMENSION(:, :, :), POINTER             :: c_in_sp
      INTEGER                                          :: handle3
 
      CHARACTER(len=*), PARAMETER :: routinex = 'bw_fft_fpga_c1dr3d_sp'
 
      ALLOCATE (c_in_sp(n(1), n(2), n(3)))
      ! pointer to single precision complex array
      c_in_sp = cmplx(c_out, kind=sp)
 
      CALL timeset(routinex, handle3)
      CALL pw_fpga_fft3d_sp(-1, n, c_in_sp)
      CALL timestop(handle3)
 
      ! typecast sp back to dp
      c_out = cmplx(c_in_sp, kind=dp)
 
      DEALLOCATE (c_in_sp)
#endif
   END SUBROUTINE pw_fpga_c1dr3d_3d_sp
 
! **************************************************************************************************
!> \brief  Invoke the pw_fpga_check_bitstream C function passing the path to the data dir
!> \param  n   - fft3d size
!> \return ...
!> \retval res - true if fft size found and initialized else false
! **************************************************************************************************
   FUNCTION pw_fpga_init_bitstream(n) RESULT(res)
      INTEGER, DIMENSION(:), INTENT(IN)                 :: n
      INTEGER                                           :: res
 
#if ! defined (__PW_FPGA)
      res = 0
      mark_used(n)
      mark_used(res)
#else
      CHARACTER(len=100)                               :: data_path
      INTEGER                                          :: data_path_len
 
      data_path = trim(get_data_dir())//c_null_char
      data_path_len = len_trim(data_path)
 
      res = pw_fpga_check_bitstream(data_path, n)
#endif
   END FUNCTION pw_fpga_init_bitstream
 
END MODULE pw_fpga