Tech magma

Discussion_AD_DS_20250225.dat

@@ -0,0 +1,40 @@
+
+
+-----------------------
+OVERALL philosophy
+-----------------------
+
+- dedicated subroutines which interfaces lapack or magma (single and double precision version), and serial or parallel (?)
+
+  SERIAL_HERMITIAN_diagonalization            --> could be renamed HEEV
+  SERIAL_diagonalization (non hermitian case) --> could be renamed GEEV ?
+  SERIAL_inversion
+  SERIAL_SVD_inversion
+  SERIAL_lin_system (to be merge also with SERIAL_lin_system_gpu)
+
+  PARALLEL_HERMITIAN_diagonalization            --> could be merged with SERIAL_HERMITIAN_diagonalization 
+  PARALLEL_diagonalization (non hermitian case) --> could be merged with SERIAL_diagonalization
+
+  PARALLEL_MbyM could be created (for now it does not exist)
+
+  The kind of operation could be managed via an handle, however the sobroutines must be cleaned by all extra operations, e.g.
+  allocation, parallel setup, etc ... which should be shifted inside LINEAR_ALGEBRA_init or similar subroutine
+
+  LINEAR_ALGEBRA_driver is never directly called, but the above subroutines are directly called. It only performs initializations
+
+
+-----------------------
+DONE
+-----------------------
+
+- compilation to be fixed
+
+- To be removed:
+    M_eigenvalues, heev and geev interfaces 
+
+- mod_wrapper --> wrapper yambo for single and double to blas --> when available calls devxlib single and double subroutines
+
+- mod_linear algebra has wrappers single and double to few selected lapack
+  --> LU_factorization
+  --> SV_decomposition
+

config/configure.ac

@@ -254,6 +254,7 @@ m4_include([config/m4/iotk.m4])
 m4_include([config/m4/etsf_io.m4])
 m4_include([config/m4/scalapack.m4])
 m4_include([config/m4/petsc_slepc.m4])
+m4_include([config/m4/magma.m4])
 m4_include([config/m4/libcuda.m4])
 m4_include([config/m4/device_xlib.m4])
 #
@@ -305,6 +306,9 @@ AC_SET_GPU
 # Device XLIB
 ACX_DEVXLIB
 # ============================================================================
+# MAGMA
+AC_MAGMA_SETUP
+# ============================================================================
 # Prepare the REPORT file variables
 ACX_REPORT()
 # ============================================================================

config/m4/acx_report.m4

@@ -141,6 +141,14 @@ if test "$internal_libxc" = "yes" ; then
   if test "$compile_libxc" = "no" ; then LIBXC_check="I"; fi
 fi
 #
+MAGMA_check="-"
+if test "$internal_magma" = "yes" ; then
+  if test "$compile_magma" = "yes" ; then MAGMA_check="C"; fi
+  if test "$compile_magma" = "no"  ; then MAGMA_check="I"; fi
+elif test "$enable_magma" = "yes" ; then
+  MAGMA_check="E"
+fi
+#
 DEVXLIB_check="E"
 if test "$internal_devxlib" = "yes" ; then
   if test "$compile_devxlib" = "yes"; then DEVXLIB_check="C"; fi
@@ -229,6 +237,7 @@ AC_SUBST(YDB_check)
 AC_SUBST(YPY_check)
 #
 AC_SUBST(LIBXC_check)
+AC_SUBST(MAGMA_check)
 AC_SUBST(DEVXLIB_check)
 AC_SUBST(LIBCUDA_check)
 AC_SUBST(MPI_check)
@@ -313,6 +322,13 @@ SCALAPACK_INCS_R=$STRIPE
 AC_SUBST(SCALAPACK_LIBS_R)
 AC_SUBST(SCALAPACK_INCS_R)
 #
+ACX_STRIPE_SUBPATH($MAGMA_LIBS,"LIB")
+MAGMA_LIBS_R=$STRIPE
+ACX_STRIPE_SUBPATH($MAGMA_INCS,"INC")
+MAGMA_INCS_R=$STRIPE
+AC_SUBST(MAGMA_LIBS_R)
+AC_SUBST(MAGMA_INCS_R)
+#
 ACX_STRIPE_SUBPATH($BLACS_LIBS,"LIB")
 BLACS_LIBS_R=$STRIPE
 ACX_STRIPE_SUBPATH($BLACS_INCS,"INC")
@@ -334,6 +350,13 @@ SLEPC_INCS_R=$STRIPE
 AC_SUBST(SLEPC_LIBS_R)
 AC_SUBST(SLEPC_INCS_R)
 #
+ACX_STRIPE_SUBPATH($MAGMA_LIBS,"LIB")
+MAGMA_LIBS_R=$STRIPE
+ACX_STRIPE_SUBPATH($MAGMA_INCS,"INC")
+MAGMA_INCS_R=$STRIPE
+AC_SUBST(MAGMA_LIBS_R)
+AC_SUBST(MAGMA_INCS_R)
+#
 ACX_STRIPE_SUBPATH($LIBXC_LIBS,"LIB")
 LIBXC_LIBS_R=$STRIPE
 ACX_STRIPE_SUBPATH($LIBXC_INCS,"INC")

config/m4/gpu.m4

@@ -127,7 +127,7 @@ AC_ARG_WITH(rocm_path, [AS_HELP_STRING([--with-rocm-path=<path>],
             [Path to rocm install directory],[32])])
 #
 AC_ARG_WITH(mklgpu_libs, [AS_HELP_STRING([--with-mklgpu-libs=<libs>], 
-            [Use librocm library <libs>],[32])])
+            [Use the MKLGPU library <libs>],[32])])
 
 use_int_cuda_libs="no"
 use_gpu_libs="no"

config/m4/magma.m4

@@ -0,0 +1,210 @@
+#
+#        Copyright (C) 2000-2022 the YAMBO team
+#              http://www.yambo-code.org
+#
+# Authors (see AUTHORS file for details): AM
+#
+# This file is distributed under the terms of the GNU
+# General Public License. You can redistribute it and/or
+# modify it under the terms of the GNU General Public
+# License as published by the Free Software Foundation;
+# either version 2, or (at your option) any later version.
+#
+# This program is distributed in the hope that it will
+# be useful, but WITHOUT ANY WARRANTY; without even the
+# implied warranty of MERCHANTABILITY or FITNESS FOR A
+# PARTICULAR PURPOSE.  See the GNU General Public License
+# for more details.
+#
+# You should have received a copy of the GNU General Public
+# License along with this program; if not, write to the Free
+# Software Foundation, Inc., 59 Temple Place - Suite 330,Boston,
+# MA 02111-1307, USA or visit http://www.gnu.org/copyleft/gpl.txt.
+#
+AC_DEFUN([AC_MAGMA_SETUP],[
+#
+AC_ARG_ENABLE(magma,   AS_HELP_STRING([--enable-magma],[Enable suport for the BSE diagonalization using MAGMA. Default is no]))
+#
+AC_ARG_WITH(magma_libs,AS_HELP_STRING([--with-magma-libs=<libs>],[Use Magma libraries <libs>],[32]))
+AC_ARG_WITH(magma_incs,AS_HELP_STRING([--with-magma-incs=<incs>],[Use Magma includes <incs>],[32]))
+AC_ARG_WITH(magma_path, AS_HELP_STRING([--with-magma-path=<path>],[Path to the Magma install directory],[32]),[],[])
+AC_ARG_WITH(magma_libdir,AS_HELP_STRING([--with-magma-libdir=<path>],[Path to the Magma lib directory],[32]))
+AC_ARG_WITH(magma_includedir,AS_HELP_STRING([--with-magma-includedir=<path>],[Path to the Magma include directory],[32]))
+
+#
+def_magma=""
+magma="no"
+internal_magma="no"
+compile_magma="no"
+compile_magma_fmodules="no"
+#
+if test x"$enable_magma" = "x"; then enable_magma="no" ; fi
+#if test x"$enable_magma" = "xyes"; then enable_magma="yes"; fi
+#
+# MAGMA global options
+#
+if test  x"$with_magma_libs" = "xyes" ; then
+  enable_magma="yes" ;
+  compile_magma_fmodules="yes" ;
+  with_magma_libs="";
+elif test  x"$with_magma_libs" = "xno" ; then
+  enable_magma="no" ;
+  compile_magma_fmodules="no" ;
+  with_magma_libs="";
+fi
+#
+if test  x"$with_magma_libdir" != "x" ; then enable_magma="yes" ; fi
+if test  x"$with_magma_path"   != "x" ; then enable_magma="yes" ; fi
+if test  x"$with_magma_libs"   != "x" ; then enable_magma="yes" ; fi
+#
+# Set MAGMA LIBS and FLAGS from INPUT
+#
+if test -d "$with_magma_path" || test -d "$with_magma_libdir" || test x"$with_magma_libs" != "x" ; then
+  #
+  # external magma
+  #
+  if   test   x"$with_magma_libs" != "x" ; then  AC_MSG_CHECKING([for Magma using $with_magma_libs]) ;
+  elif test -d "$with_magma_libdir"      ; then  AC_MSG_CHECKING([for Magma in $with_magma_libdir]) ;
+  elif test -d "$with_magma_path"        ; then  AC_MSG_CHECKING([for Magma in $with_magma_path/lib]) ;
+  fi
+  #
+  if test -d "$with_magma_path" ; then 
+      try_magma_libdir="$with_magma_path/lib" ;
+      try_magma_incdir="$with_magma_path/include" ;
+  fi
+  #
+  if test -d "$with_magma_libdir"     ; then try_magma_libdir="$with_magma_libdir" ; fi
+  if test -d "$with_magma_includedir" ; then try_magma_incdir="$with_magma_includedir" ; fi
+  #
+  try_MAGMA_INCS="$IFLAG$try_magma_incdir" ;
+  try_MAGMA_LIBS="-L$try_magma_libdir -lmagma" ;
+  #
+  if test x"$with_magma_libs" != "x" ; then try_MAGMA_LIBS="$with_magma_libs" ; fi
+  if test x"$with_magma_incs" != "x" ; then try_MAGMA_INCS="$with_magma_incs" ; fi
+  #
+  if test -z "$try_MAGMA_LIBS" ; then AC_MSG_ERROR([No libs specified]) ; fi
+  if test -z "$try_MAGMA_INCS" ; then AC_MSG_ERROR([No include-dir specified]) ; fi
+  #
+  AC_LANG([Fortran])
+  #
+  save_fcflags="$FCFLAGS" ;
+  save_libs="$LIBS" ;
+  #
+  FCFLAGS="$try_MAGMA_INCS $save_fcflags";
+  LIBS="$try_MAGMA_LIBS $save_libs";
+  #
+  # check for magma with fortran-interfaces
+  AC_COMPILE_IFELSE(AC_LANG_PROGRAM([], [
+    use magma
+    implicit none
+    integer :: lda
+    !magma_devptr_t :: dA]),
+       [magmaf=yes], [magmaf=no]);
+  #
+  # check for c-style magma
+  AC_COMPILE_IFELSE(AC_LANG_PROGRAM([], [
+    ierr = magma_init(); ]),
+       [magmac=yes], [magmac=no]);
+  #
+  AC_MSG_RESULT([Library: $magmac;  Fortran support: $magmaf]) ;
+  #
+  if test "x$magmaf" = "xyes"; then
+    #
+    MAGMA_INCS="$try_MAGMA_INCS" ;
+    MAGMA_LIBS="$try_MAGMA_LIBS" ;
+    magma=yes;
+    compile_magma="no";
+    internal_magma="no";
+    def_magma="-D_MAGMA"
+    #
+  elif test "x$magmac" = "xyes"; then
+    #
+    MAGMA_LIBS="$try_MAGMA_LIBS" ;
+    MAGMA_INCS="${IFLAG}${extlibs_path}/${FCKIND}/${FC}/include" ; 
+    magma=yes;
+    compile_magma="no";
+    compile_magma_fmodules="yes";
+    def_magma="-D_MAGMA"
+    #
+  else
+    #
+    magma=no;
+    #
+  fi
+  # 
+  FCFLAGS="$save_fcflags" ;
+  LIBS="$save_libs" ;
+  # 
+fi
+#
+# TO BE FIXED: needs internal compilation support and paths 
+#              have to be corrected with GPU_SUPPORT folder
+#
+# Internal compilation
+#
+if test "x$enable_magma" = "xyes" && test "x$magma" = "xno" ; then
+  #
+  # internal magma
+  #
+  AC_MSG_CHECKING([for internal Magma library])
+  #
+  internal_magma="yes"
+  #
+  #if test "x$lapack_shared" = "x1" ; then
+  #  MAGMA_LIBS="${extlibs_path}/${FCKIND}/${FC}/lib/libmagma.so" ;
+  #  #MAGMA_LIBS="" ;
+  #else
+    MAGMA_LIBS="${extlibs_path}/${FCKIND}/${FC}/lib/libmagma.a" ;
+  #fi
+  MAGMA_INCS="${IFLAG}${extlibs_path}/${FCKIND}/${FC}/include" ;
+  #
+  magma=yes
+  def_magma="-D_MAGMA"
+  if test -e "${extlibs_path}/${FCKIND}/${FC}/lib/libmagma.a" ; then
+    compile_magma="no" ;
+    compile_magma_fmodules="no" ;
+    AC_MSG_RESULT([already compiled]) ;
+  elif test -e "${extlibs_path}/${FCKIND}/${FC}/lib/libmagma.so" ; then
+    compile_magma="no" ;
+    compile_magma_fmodules="no" ;
+    AC_MSG_RESULT([already compiled]) ;
+  else
+    compile_magma="yes" ;
+    compile_magma_fmodules="no" ;
+    #
+    NVIDIA_ARCH=
+    if test "x$with_cuda_cc" != "x" ; then
+       if test "$with_cuda_cc" -ge 60 &&  ! test "$with_cuda_cc" -ge 70 ; then NVIDIA_ARCH=Pascal ; fi
+       if test "$with_cuda_cc" -ge 70 &&  ! test "$with_cuda_cc" -ge 80 ; then NVIDIA_ARCH=Volta ; fi
+       if test "$with_cuda_cc" -ge 80 &&  ! test "$with_cuda_cc" -ge 90 ; then NVIDIA_ARCH=Hopper ; fi
+    fi
+    #
+    AC_MSG_RESULT([Compatible external Magma not found/specified. To be compiled.]) ;
+    AC_SUBST(NVIDIA_ARCH)
+    AC_CONFIG_FILES([lib/magma/make_magma.inc:lib/magma/make_magma.inc.in])
+  fi
+  #
+fi
+
+#
+# switch off internal magma compilation
+#
+deactivate_internal=no
+if test "x$compile_magma" = "xyes" && test "x$internal_magma" = "xyes" && test "x$deactivate_internal" = "xyes"  ; then
+  AC_MSG_RESULT([Internal Magma compilation not available yet. Deactivating it.]) ;
+  compile_magma="no"
+  def_magma=""
+  enable_magma="no"
+  MAGMA_INCS="" ;
+  MAGMA_LIBS="" ;
+fi
+#
+AC_SUBST(MAGMA_LIBS)
+AC_SUBST(MAGMA_INCS)
+AC_SUBST(def_magma)
+AC_SUBST(enable_magma)
+AC_SUBST(compile_magma)
+AC_SUBST(compile_magma_fmodules)
+AC_SUBST(internal_magma)
+#
+])

config/mk/global/actions/compile_external_libraries.mk

@@ -39,6 +39,8 @@ blacs: scalapack
 	@if test "$(do_blacs)" = yes ; then LIBS="blacs" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) blacs-dl; $(mk_external_lib); fi
 scalapack: lapack
 	@if test "$(do_slk)" = yes ; then LIBS="scalapack" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) scalapack-dl ; $(mk_external_lib); fi
+magma: lapack
+	@if test "$(do_magma)" = yes ; then LIBS="magma" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) magma-dl ; $(mk_external_lib); fi
 petsc:
 	@if test "$(do_petsc)" = yes ; then LIBS="petsc" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) petsc-dl; $(mk_external_lib); fi
 slepc: petsc

config/mk/global/actions/compile_internal_libraries.mk

@@ -3,7 +3,7 @@
 #
 # Copyright (C) 2020 The Yambo Team
 #
-# Authors (see AUTHORS file for details): AM
+# Authors (see AUTHORS file for details): AM DS
 #
 qe_pseudo: 
 	@+LIBS="qe_pseudo"; BASE="lib" ; ADF="$(STAMP_DBLE)"; LAB=""; $(todo_lib); $(mk_lib)
@@ -13,3 +13,5 @@ math77:
 	@+LIBS="math77";    BASE="lib" ; ADF="$(STAMP_DBLE)"; LAB=""; $(todo_lib); $(mk_lib)
 local: 
 	@+LIBS="local" ;    BASE="lib" ; ADF="$(STAMP_DBLE)"; LAB=""; $(todo_lib); $(mk_lib)
+magma_fmodules: 
+	@+LIBS="magma_fmodules"; BASE="lib" ; ADF="$(STAMP_DBLE)"; LAB=""; $(todo_lib); $(mk_lib)

config/mk/global/actions/download_external_libraries.mk

@@ -35,6 +35,8 @@ blacs-dl:
 	@LIB2DO="blacs"; $(get_external_libraries)
 scalapack-dl: 
 	@LIB2DO="scalapack"; $(get_external_libraries)
+magma-dl: 
+	@LIB2DO="magma"; $(get_external_libraries)
 petsc-dl: 
 	@LIB2DO="petsc"; $(get_external_libraries)
 slepc-dl: 

config/mk/global/defs.mk.in

@@ -13,7 +13,8 @@ netcdf      = @def_netcdf@
 scalapack   = @def_scalapack@
 slepc       = @def_slepc@
 fft         = @def_fft@
-xcpp        = @def_netcdf@ @def_mpi@ @def_fft@ @def_slepc@ @def_scalapack@ @def_compiler@ @def_dp@ @def_openmp@ @def_time_profile@ @def_memory_profile@ @def_uspp@ @def_gpu@ @def_yaml@
+magma       = @def_magma@
+xcpp        = @def_netcdf@ @def_mpi@ @def_fft@ @def_slepc@ @def_scalapack@ @def_compiler@ @def_dp@ @def_openmp@ @def_time_profile@ @def_memory_profile@ @def_uspp@ @def_gpu@ @def_yaml@ @def_magma@
 p2ycpp      = @PW_CPP@
 keep_objs   = @enable_keep_objects@
 do_blacs    = @compile_blacs@
@@ -33,6 +34,8 @@ do_libxc    = @compile_libxc@
 do_devxlib  = @compile_devxlib@
 do_petsc    = @compile_petsc@
 do_slepc    = @compile_slepc@
+do_magma    = @compile_magma@
+do_magma_fmodules = @compile_magma_fmodules@
 shell       = @SHELL@
 package_bugreport = @PACKAGE_BUGREPORT@
 prefix      = @prefix@

config/mk/global/libraries.mk

@@ -12,7 +12,11 @@ ifeq ($(wildcard config/mk/global/defs.mk),config/mk/global/defs.mk)
 endif
 include lib/archive/package.list
 #
-INT_LIBS      = qe_pseudo slatec math77 local
+ifeq ($(do_magma_fmodules),yes)
+  INT_LIBS = qe_pseudo slatec math77 local magma_fmodules
+else
+  INT_LIBS      = qe_pseudo slatec math77 local
+endif
 YAMBO_INT_LIBS= Yio 
 YLIBIO        = modules Yio
 YLIBIO_LD     = $(YLIBIO)