Tech/magma

config/configure.ac

@@ -233,6 +233,7 @@ 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])
 #
 AC_LANG_PUSH(Fortran)
 # ============================================================================
@@ -279,6 +280,9 @@ ACX_LIBXC
 # CUDA
 AC_HAVE_CUDA
 # ============================================================================
+# MAGMA
+AC_MAGMA_SETUP
+# ============================================================================
 # Prepare the REPORT file variables
 ACX_REPORT()
 # ============================================================================

config/m4/acx_report.m4

@@ -133,6 +133,14 @@ 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 SLEPC_check="C"; fi
+  if test "$compile_magma" = "no"  ; then SLEPC_check="I"; fi
+elif test "$enable_magma" = "yes" ; then
+  MAGMA_check="E"
+fi
+#
 YDB_check="-";
 if test "$enable_ydb" = "yes" ; then YDB_check="X"; fi
 YPY_check="-";
@@ -224,6 +232,7 @@ AC_SUBST(YDB_check)
 AC_SUBST(YPY_check)
 #
 AC_SUBST(LIBXC_check)
+AC_SUBST(MAGMA_check)
 AC_SUBST(MPI_check)
 AC_SUBST(MPI_info)
 #

config/m4/magma.m4

@@ -0,0 +1,164 @@
+#
+#        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_linalg,   AS_HELP_STRING([--enable-magma-linalg],[Enable suport for the diagonalization of BSE 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"
+enable_magma="no"
+internal_magma="no"
+compile_magma="no"
+#
+if test x"$enable_magma_linalg" = "xyes"; then
+  enable_magma="yes";
+fi
+#
+# MAGMA global options
+#
+if test  x"$with_magma_libs" = "xyes" ; then
+  enable_magma="yes" ;
+  with_magma_libs="";
+elif test  x"$with_magma_libs" = "xno" ; then
+  enable_magma="no" ;
+  with_magma_libs="";
+fi
+#
+if test  x"$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 $with_magma_path]) ;
+  fi
+  #
+  if test -d "$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 $save_libs";
+  #
+  AC_COMPILE_IFELSE(AC_LANG_PROGRAM([], [
+use magma
+implicit none
+integer :: lda
+!magma_devptr_t :: dA]),
+       [magma=yes], [magma=no]);
+  #
+  if test "x$magma" = "xyes"; then
+    AC_MSG_RESULT([yes]) ;
+    MAGMA_INCS="$try_MAGMA_INCS" ;
+    MAGMA_LIBS="$try_MAGMA_LIBS" ;
+    compile_magma="no";
+    internal_magma="no";
+    def_magma="-D_MAGMA"
+  else
+    AC_MSG_RESULT([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
+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}/${FC}/lib/libmagma.a" ;
+    MAGMA_LIBS="" ;
+  fi
+  #MAGMA_INCS="${IFLAG}${extlibs_path}/${FCKIND}/${FC}/include" ;
+  MAGMA_INCS="" ;
+  #
+  magma=yes
+  def_magma="-D_MAGMA"
+  if test -e "${extlibs_path}/${FCKIND}/${FC}/lib/libmagma.a" ; then
+    compile_magma="no" ;
+    AC_MSG_RESULT([already compiled]) ;
+  elif test -e "${extlibs_path}/${FCKIND}/${FC}/lib/libmagma.so" ; then
+    compile_magma="no" ;
+    AC_MSG_RESULT([already compiled]) ;
+  else
+    #compile_magma="yes" ;
+    #AC_MSG_RESULT([to be compiled]) ;
+    AC_MSG_RESULT([Compatible external Magma not found/specified. Internal compilation not available yet.]) ;
+    compile_magma="no"
+    def_magma=""
+    enable_magma="no"
+  fi
+  #
+fi
+#
+AC_SUBST(MAGMA_LIBS)
+AC_SUBST(MAGMA_INCS)
+AC_SUBST(def_magma)
+AC_SUBST(enable_magma)
+AC_SUBST(compile_magma)
+AC_SUBST(internal_magma)
+#
+])

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_cuda@ @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_cuda@ @def_yaml@ @def_magma@
 p2ycpp      = @PW_CPP@
 keep_objs   = @enable_keep_objects@
 do_blacs    = @compile_blacs@
@@ -33,6 +34,7 @@ do_e2y      = @compile_e2y@
 do_libxc    = @compile_libxc@
 do_petsc    = @compile_petsc@
 do_slepc    = @compile_slepc@
+do_magma    = @compile_magma@
 shell       = @SHELL@
 package_bugreport = @PACKAGE_BUGREPORT@
 prefix      = @prefix@

config/report.in

@@ -70,8 +70,10 @@
 #                 @FFT_INCS_R@
 # [@PETSC_check@] PETSC     : @PETSC_LIBS_R@
 #                 @PETSC_INCS_R@ 
-# [@SLEPC_check@] SLEPC     : @SLEPC_LIBS_R@
+# [@SLEPC_check@] SLEPC     : @SLEPC_LIBS_R@ 
 #                 @SLEPC_INCS_R@ 
+# [@MAGMA_check@] MAGMA     : @MAGMA_LIBS@
+#                 @MAGMA_INCS@
 #
 # > OTHERs
 #
@@ -85,8 +87,8 @@
 # FC kind = @FCKIND@ @FCVERSION@
 # MPI kind= @MPIKIND@
 #
-# [ CPP ] @CPP@ @CPPFLAGS_yambo@ @def_netcdf@ @def_mpi@ @def_fft@ @def_slepc@ @def_scalapack@ @def_compiler@ @def_dp@ @def_openmp@ @def_time_profile@ @def_uspp@ @def_cuda@ @def_yaml@ @PW_CPP@
-# [ FPP ] @FPP@ @def_netcdf@ @def_mpi@ @def_fft@ @def_slepc@ @def_scalapack@ @def_compiler@ @def_dp@ @def_openmp@ @def_time_profile@ @def_uspp@ @def_cuda@ @def_yaml@
+# [ CPP ] @CPP@ @CPPFLAGS_yambo@ @def_netcdf@ @def_mpi@ @def_fft@ @def_slepc@ @def_scalapack@ @def_compiler@ @def_dp@ @def_openmp@ @def_time_profile@ @def_uspp@ @def_cuda@ @def_yaml@ @PW_CPP@ @def_magma@
+# [ FPP ] @FPP@ @def_netcdf@ @def_mpi@ @def_fft@ @def_slepc@ @def_scalapack@ @def_compiler@ @def_dp@ @def_openmp@ @def_time_profile@ @def_uspp@ @def_cuda@ @def_yaml@ @def_magma@
 # [ CC  ] @CC@ @CFLAGS@
 # [ FC  ] @FC@ @FCFLAGS@ @OPENMPLIBS@ @CUDA_FLAGS@
 # [ FCUF] @FCUFLAGS@ @CUDA_FLAGS@

config/setup.in

@@ -90,6 +90,8 @@ lfutile     = @FUTILE_LIBS@
 ifutile     = @FUTILE_INCS@
 letsf       = @ETSF_LIBS@
 ietsf       = @ETSF_INCS@
+lmagma      = @MAGMA_LIBS@
+imagma      = @MAGMA_INCS@
 idriver     = @DRIVER_INCS@
 #
 # VPATH