{numlib}[foss/2022.05] HPL v2.3 (incl. FFTW.MPI v3.3.10 + ScaLAPACK v2.2.0)

easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022.05.eb

@@ -0,0 +1,19 @@
+name = 'FFTW.MPI'
+version = '3.3.10'
+
+homepage = 'https://www.fftw.org'
+description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
+in one or more dimensions, of arbitrary input size, and of both real and complex data."""
+
+toolchain = {'name': 'gompi', 'version': '2022.05'}
+toolchainopts = {'pic': True}
+
+source_urls = [homepage]
+sources = ['fftw-%(version)s.tar.gz']
+checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
+
+dependencies = [('FFTW', '3.3.10')]
+
+runtest = 'check'
+
+moduleclass = 'numlib'

easybuild/easyconfigs/f/foss/foss-2022.05.eb

@@ -0,0 +1,28 @@
+easyblock = 'Toolchain'
+
+name = 'foss'
+version = '2022.05'
+
+homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#foss-toolchain'
+description = """GNU Compiler Collection (GCC) based compiler toolchain, including
+ OpenMPI for MPI support, OpenBLAS (BLAS and LAPACK support), FFTW and ScaLAPACK."""
+
+toolchain = SYSTEM
+
+local_gccver = '11.3.0'
+
+# toolchain used to build foss dependencies
+local_comp_mpi_tc = ('gompi', version)
+
+# we need GCC and OpenMPI as explicit dependencies instead of gompi toolchain
+# because of toolchain preparation functions
+dependencies = [
+    ('GCC', local_gccver),
+    ('OpenMPI', '4.1.4', '', ('GCC', local_gccver)),
+    ('FlexiBLAS', '3.2.0', '', ('GCC', local_gccver)),
+    ('FFTW', '3.3.10', '', ('GCC', local_gccver)),
+    ('FFTW.MPI', '3.3.10', '', local_comp_mpi_tc),
+    ('ScaLAPACK', '2.2.0', '-fb', local_comp_mpi_tc),
+]
+
+moduleclass = 'toolchain'

easybuild/easyconfigs/h/HPL/HPL-2.3-foss-2022.05.eb

@@ -0,0 +1,21 @@
+name = 'HPL'
+version = '2.3'
+
+homepage = 'https://www.netlib.org/benchmark/hpl/'
+description = """HPL is a software package that solves a (random) dense linear system in double precision (64 bits)
+ arithmetic on distributed-memory computers. It can thus be regarded as a portable as well as freely available
+ implementation of the High Performance Computing Linpack Benchmark."""
+
+toolchain = {'name': 'foss', 'version': '2022.05'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://www.netlib.org/benchmark/%(namelower)s']
+sources = [SOURCELOWER_TAR_GZ]
+# fix Make dependencies, so parallel build also works
+patches = ['HPL_parallel-make.patch']
+checksums = [
+    '32c5c17d22330e6f2337b681aded51637fb6008d3f0eb7c277b163fadd612830',  # hpl-2.3.tar.gz
+    '2a5bf9c4f328049828ddecec7ba3f05a9e25d236f4212747c53bd22fea80c5e6',  # HPL_parallel-make.patch
+]
+
+moduleclass = 'tools'

easybuild/easyconfigs/s/ScaLAPACK/ScaLAPACK-2.2.0-gompi-2022.05-fb.eb

@@ -0,0 +1,43 @@
+name = 'ScaLAPACK'
+version = '2.2.0'
+versionsuffix = '-fb'
+
+homepage = 'https://www.netlib.org/scalapack/'
+description = """The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines
+ redesigned for distributed memory MIMD parallel computers."""
+
+toolchain = {'name': 'gompi', 'version': '2022.05'}
+toolchainopts = {'pic': True}
+
+source_urls = [homepage]
+sources = [SOURCELOWER_TGZ]
+patches = ['ScaLAPACK-%(version)s_fix-GCC-10.patch']
+checksums = [
+    '40b9406c20735a9a3009d863318cb8d3e496fb073d201c5463df810e01ab2a57',  # scalapack-2.2.0.tgz
+    'f6bc3c6dee012ba4a696548a2e12b6aae932ce4fd5a142153b338839f52b5906',  # ScaLAPACK-2.2.0_fix-GCC-10.patch
+]
+
+builddependencies = [
+    ('CMake', '3.23.1'),
+]
+
+dependencies = [
+    ('FlexiBLAS', '3.2.0'),
+]
+
+# Config Opts based on AOCL User Guide:
+# https://developer.amd.com/wp-content/resources/AOCL_User%20Guide_2.2.pdf
+
+configopts = '-DBUILD_SHARED_LIBS=ON '
+configopts += '-DBLAS_LIBRARIES="$EBROOTFLEXIBLAS/lib/libflexiblas.%s" ' % SHLIB_EXT
+configopts += '-DLAPACK_LIBRARIES="$EBROOTFLEXIBLAS/lib/libflexiblas.%s" ' % SHLIB_EXT
+configopts += '-DCMAKE_C_COMPILER=mpicc '
+configopts += '-DCMAKE_Fortran_COMPILER=mpif90 '
+configopts += '-DCMAKE_Fortran_FLAGS="-lpthread -fopenmp $DCMAKE_Fortran_FLAGS" '
+
+sanity_check_paths = {
+    'files': ['lib/libscalapack.%s' % SHLIB_EXT, 'lib64/libscalapack.%s' % SHLIB_EXT],
+    'dirs': ["lib", "lib64"],
+}
+
+moduleclass = 'numlib'

easybuild/easyconfigs/s/ScaLAPACK/ScaLAPACK-2.2.0_fix-GCC-10.patch

@@ -0,0 +1,65 @@
+From a0f76fc0c1c16646875b454b7d6f8d9d17726b5a Mon Sep 17 00:00:00 2001
+From: "Jose E. Roman" <jroman@dsic.upv.es>
+Date: Wed, 2 Mar 2022 10:42:17 +0100
+Subject: [PATCH] Fix rank mismatch error in gfortran-10
+
+---
+ SRC/pdtrord.f | 4 ++--
+ SRC/pstrord.f | 4 ++--
+ SRC/pstrsen.f | 8 ++++----
+ 3 files changed, 8 insertions(+), 8 deletions(-)
+
+diff --git a/SRC/pdtrord.f b/SRC/pdtrord.f
+index 6206ff4..63e9457 100644
+--- a/SRC/pdtrord.f
++++ b/SRC/pdtrord.f
+@@ -487,10 +487,10 @@ SUBROUTINE PDTRORD( COMPQ, SELECT, PARA, N, T, IT, JT,
+             MMAX( 1 ) = M
+             MMIN( 1 ) = M
+             IF( NPROCS.GT.1 )
+-     $         CALL IGAMX2D( ICTXT, 'All', TOP, 1, 1, MMAX, 1, -1,
++     $         CALL IGAMX2D( ICTXT, 'All', TOP, 1, 1, MMAX( 1 ), 1, -1,
+      $              -1, -1, -1, -1 )
+             IF( NPROCS.GT.1 )
+-     $         CALL IGAMN2D( ICTXT, 'All', TOP, 1, 1, MMIN, 1, -1,
++     $         CALL IGAMN2D( ICTXT, 'All', TOP, 1, 1, MMIN( 1 ), 1, -1,
+      $              -1, -1, -1, -1 )
+             IF( MMAX( 1 ).GT.MMIN( 1 ) ) THEN
+                M = MMAX( 1 )
+diff --git a/SRC/pstrord.f b/SRC/pstrord.f
+index 4bd7785..6960914 100644
+--- a/SRC/pstrord.f
++++ b/SRC/pstrord.f
+@@ -487,10 +487,10 @@ SUBROUTINE PSTRORD( COMPQ, SELECT, PARA, N, T, IT, JT,
+             MMAX( 1 ) = M
+             MMIN( 1 ) = M
+             IF( NPROCS.GT.1 )
+-     $         CALL IGAMX2D( ICTXT, 'All', TOP, 1, 1, MMAX, 1, -1,
++     $         CALL IGAMX2D( ICTXT, 'All', TOP, 1, 1, MMAX( 1 ), 1, -1,
+      $              -1, -1, -1, -1 )
+             IF( NPROCS.GT.1 )
+-     $         CALL IGAMN2D( ICTXT, 'All', TOP, 1, 1, MMIN, 1, -1,
++     $         CALL IGAMN2D( ICTXT, 'All', TOP, 1, 1, MMIN( 1 ), 1, -1,
+      $              -1, -1, -1, -1 )
+             IF( MMAX( 1 ).GT.MMIN( 1 ) ) THEN
+                M = MMAX( 1 )
+diff --git a/SRC/pstrsen.f b/SRC/pstrsen.f
+index 83dfd56..7f6d4ee 100644
+--- a/SRC/pstrsen.f
++++ b/SRC/pstrsen.f
+@@ -526,11 +526,11 @@ SUBROUTINE PSTRSEN( JOB, COMPQ, SELECT, PARA, N, T, IT, JT,
+             MMAX( 1 ) = M
+             MMIN( 1 ) = M
+             IF( NPROCS.GT.1 )
+-     $           CALL IGAMX2D( ICTXT, 'All', TOP, 1, 1, MMAX, 1, -1,
+-     $                -1, -1, -1, -1 )
++     $         CALL IGAMX2D( ICTXT, 'All', TOP, 1, 1, MMAX( 1 ), 1, -1,
++     $              -1, -1, -1, -1 )
+             IF( NPROCS.GT.1 )
+-     $           CALL IGAMN2D( ICTXT, 'All', TOP, 1, 1, MMIN, 1, -1,
+-     $                -1, -1, -1, -1 )
++     $         CALL IGAMN2D( ICTXT, 'All', TOP, 1, 1, MMIN( 1 ), 1, -1,
++     $              -1, -1, -1, -1 )
+             IF( MMAX( 1 ).GT.MMIN( 1 ) ) THEN
+                M = MMAX( 1 )
+                IF( NPROCS.GT.1 )