CP2K/SIRIUS: add support for building with CUDA, fix CP2K build with MKL (#11418)

* cp2k/sirius: add CUDA support

* cp2k: fix building with MKL

* sirius: make sure to link against Spacks blas/lapack/scalapack

var/spack/repos/builtin/packages/cp2k/package.py

@@ -10,7 +10,7 @@
 import spack.util.environment
 
 
-class Cp2k(MakefilePackage):
+class Cp2k(MakefilePackage, CudaPackage):
     """CP2K is a quantum chemistry and solid state physics software package
     that can perform atomistic simulations of solid state, liquid, molecular,
     periodic, material, crystal, and biological systems
@@ -44,6 +44,23 @@ class Cp2k(MakefilePackage):
             description=('Enable planewave electronic structure'
                          ' calculations via SIRIUS'))
 
+    # override cuda_arch from CudaPackage since we only support one arch
+    # at a time and only specific ones for which we have parameter files
+    # for optimal kernels
+    variant('cuda_arch',
+            description='CUDA architecture',
+            default='none',
+            values=('none', '35', '37', '60'),
+            multi=False)
+    variant('cuda_arch_35_k20x', default=False,
+            description=('CP2K (resp. DBCSR) has specific parameter sets for'
+                         ' different GPU models. Enable this when building'
+                         ' with cuda_arch=35 for a K20x instead of a K40'))
+    variant('cuda_fft', default=False,
+            description=('Use CUDA also for FFTs in the PW part of CP2K'))
+    variant('cuda_blas', default=False,
+            description=('Use CUBLAS for general matrix operations in DBCSR'))
+
     depends_on('python', type='build')
 
     depends_on('fftw@3:', when='~openmp')
@@ -91,19 +108,23 @@ class Cp2k(MakefilePackage):
     # to get JSON-based UPF format support used in combination with SIRIUS
     depends_on('json-fortran', when='+sirius')
 
+    # the bundled libcusmm uses numpy in the parameter prediction (v7+)
+    depends_on('py-numpy', when='@7:+cuda', type='build')
+
     # PEXSI, ELPA and SIRIUS need MPI in CP2K
     conflicts('~mpi', '+pexsi')
     conflicts('~mpi', '+elpa')
     conflicts('~mpi', '+sirius')
     conflicts('+sirius', '@:6.999')  # sirius support was introduced in 7+
 
+    conflicts('~cuda', '+cuda_fft')
+    conflicts('~cuda', '+cuda_blas')
+
     # Apparently cp2k@4.1 needs an "experimental" version of libwannier.a
     # which is only available contacting the developer directly. See INSTALL
     # in the stage of cp2k@4.1
     depends_on('wannier90', when='@3.0+mpi', type='build')
 
-    # TODO : add dependency on CUDA
-
     # CP2K needs compiler specific compilation flags, e.g. optflags
     conflicts('%clang')
     conflicts('%cray')
@@ -161,19 +182,23 @@ def edit(self, spec, prefix):
         elif '^mpi@2:' in spec:
             cppflags.append('-D__MPI_VERSION=2')
 
-        if '^intel-mkl' in spec:
-            cppflags.append('-D__FFTSG')
-
         cflags = optimization_flags[self.spec.compiler.name][:]
         cxxflags = optimization_flags[self.spec.compiler.name][:]
         fcflags = optimization_flags[self.spec.compiler.name][:]
+        nvflags = ['-O3']
         ldflags = []
         libs = []
+        gpuver = ''
 
         if '%intel' in spec:
             cflags.append('-fp-model precise')
             cxxflags.append('-fp-model precise')
-            fcflags.extend(['-fp-model source', '-heap-arrays 64'])
+            fcflags += [
+                '-fp-model source',
+                '-heap-arrays 64',
+                '-g',
+                '-traceback',
+            ]
         elif '%gcc' in spec:
             fcflags.extend([
                 '-ffree-form',
@@ -184,8 +209,12 @@ def edit(self, spec, prefix):
             fcflags.extend(['-Mfreeform', '-Mextend'])
 
         if '+openmp' in spec:
+            cflags.append(self.compiler.openmp_flag)
+            cxxflags.append(self.compiler.openmp_flag)
             fcflags.append(self.compiler.openmp_flag)
             ldflags.append(self.compiler.openmp_flag)
+            nvflags.append('-Xcompiler="{0}"'.format(
+                self.compiler.openmp_flag))
 
         ldflags.append(fftw.libs.search_flags)
 
@@ -231,6 +260,11 @@ def edit(self, spec, prefix):
         ldflags.append((lapack + blas).search_flags)
         libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
 
+        if self.spec.variants['blas'].value == 'mkl':
+            cppflags += ['-D__MKL']
+        elif self.spec.variants['blas'].value == 'accelerate':
+            cppflags += ['-D__ACCELERATE']
+
         # MPI
         if '+mpi' in self.spec:
             cppflags.extend([
@@ -309,15 +343,38 @@ def edit(self, spec, prefix):
             sirius = spec['sirius']
             cppflags.append('-D__SIRIUS')
             fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))]
-            libs += [
+            libs += list(sirius.libs)
-                os.path.join(sirius.libs.directories[0],
-                             'libsirius_f.{0}'.format(dso_suffix))
-            ]
 
             cppflags.append('-D__JSON')
             fcflags += ['$(shell pkg-config --cflags json-fortran)']
             libs += ['$(shell pkg-config --libs json-fortran)']
 
+        if self.spec.satisfies('+cuda'):
+            cppflags += ['-D__ACC']
+            libs += ['-lcudart', '-lnvrtc', '-lcuda']
+
+            if self.spec.satisfies('+cuda_blas'):
+                cppflags += ['-D__DBCSR_ACC=2']
+                libs += ['-lcublas']
+            else:
+                cppflags += ['-D__DBCSR_ACC']
+
+            if self.spec.satisfies('+cuda_fft'):
+                cppflags += ['-D__PW_CUDA']
+                libs += ['-lcufft', '-lcublas']
+
+            cuda_arch = self.spec.variants['cuda_arch'].value
+            if cuda_arch:
+                gpuver = {
+                    '35': 'K40',
+                    '37': 'K80',
+                    '60': 'P100',
+                }[cuda_arch]
+
+                if (cuda_arch == '35'
+                        and self.spec.satisfies('+cuda_arch_35_k20x')):
+                    gpuver = 'K20X'
+
         if 'smm=libsmm' in spec:
             lib_dir = os.path.join(
                 'lib', self.makefile_architecture, self.makefile_version
@@ -349,6 +406,7 @@ def edit(self, spec, prefix):
         cflags.extend(cppflags)
         cxxflags.extend(cppflags)
         fcflags.extend(cppflags)
+        nvflags.extend(cppflags)
 
         with open(self.makefile, 'w') as mkf:
             if '+plumed' in self.spec:
@@ -373,11 +431,16 @@ def edit(self, spec, prefix):
             mkf.write('FC = {0}\n'.format(fc))
             mkf.write('LD = {0}\n'.format(fc))
 
+            if self.spec.satisfies('+cuda'):
+                mkf.write('NVCC = {0}\n'.format(
+                    os.path.join(self.spec['cuda'].prefix, 'bin', 'nvcc')))
+
             # Write compiler flags to file
             mkf.write('DFLAGS = {0}\n\n'.format(' '.join(dflags)))
             mkf.write('CPPFLAGS = {0}\n\n'.format(' '.join(cppflags)))
             mkf.write('CFLAGS = {0}\n\n'.format(' '.join(cflags)))
             mkf.write('CXXFLAGS = {0}\n\n'.format(' '.join(cxxflags)))
+            mkf.write('NVFLAGS = {0}\n\n'.format(' '.join(nvflags)))
             mkf.write('FCFLAGS = {0}\n\n'.format(' '.join(fcflags)))
             mkf.write('LDFLAGS = {0}\n\n'.format(' '.join(ldflags)))
             if '%intel' in spec:
@@ -385,6 +448,7 @@ def edit(self, spec, prefix):
                     ' '.join(ldflags) + ' -nofor_main')
                 )
             mkf.write('LIBS = {0}\n\n'.format(' '.join(libs)))
+            mkf.write('GPUVER = {0}\n\n'.format(gpuver))
             mkf.write('DATA_DIR = {0}\n\n'.format(self.prefix.share.data))
 
     @property

var/spack/repos/builtin/packages/sirius/cmake-fix-shared-library-installation.patch

@@ -0,0 +1,53 @@
+From 4b51d07369b5972f3917cc8f2425caa814ae0975 Mon Sep 17 00:00:00 2001
+From: =?UTF-8?q?Tiziano=20M=C3=BCller?= <tiziano.mueller@chem.uzh.ch>
+Date: Thu, 16 May 2019 10:53:04 +0200
+Subject: [PATCH] cmake: fix shared library installation
+
+fixes the error during `make install`:
+
+    TARGETS given no LIBRARY DESTINATION for shared library target
+
+when building shared libraries.
+
+... and respect the current OS/distro library dir.
+---
+ src/CMakeLists.txt | 11 +++++++++--
+ 1 file changed, 9 insertions(+), 2 deletions(-)
+
+diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
+index 65307dd3..2b7a5279 100644
+--- a/src/CMakeLists.txt
++++ b/src/CMakeLists.txt
+@@ -2,6 +2,8 @@
+ # working correctly
+ # list(APPEND CUDA_NVCC_FLAGS "-Xcompiler -fPIC")
+ 
++include(GNUInstallDirs)  # required to get a proper LIBDIR variable
++
+ # keep two libraries: libsirius and libsirius_f
+ 
+ if(USE_CUDA)
+@@ -9,13 +11,18 @@ if(USE_CUDA)
+   file(GLOB_RECURSE CUFILES_KERNELS "Kernels/*.cu")
+   add_library(sirius_cu "${CUFILES_KERNELS};${CUFILES_SDDK}")
+   set_target_properties(sirius_cu PROPERTIES POSITION_INDEPENDENT_CODE ON)
+-  INSTALL (TARGETS sirius_cu ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/)
++  INSTALL (TARGETS sirius_cu
++    ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}"
++    LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}"
++    )
+ endif()
+ if(CREATE_FORTRAN_BINDINGS)
+   add_library(sirius_f "sirius_api.cpp;sirius.f90")
+   SIRIUS_SETUP_TARGET(sirius_f)
+   INSTALL (TARGETS sirius_f ARCHIVE DESTINATION
+-    ${CMAKE_INSTALL_PREFIX}/lib/)
++    ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}"
++    LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}"
++    )
+   set_target_properties(sirius_f PROPERTIES POSITION_INDEPENDENT_CODE ON)
+   set_target_properties(sirius_f PROPERTIES Fortran_MODULE_DIRECTORY mod_files)
+   target_link_libraries(sirius_f PUBLIC OpenMP::OpenMP_CXX)
+-- 
+2.16.4
+

var/spack/repos/builtin/packages/sirius/package.py

@@ -8,7 +8,7 @@
 from spack import *
 
 
-class Sirius(CMakePackage):
+class Sirius(CMakePackage, CudaPackage):
     """Domain specific library for electronic structure calculations"""
 
     homepage = "https://github.com/electronic-structure/SIRIUS"
@@ -38,12 +38,14 @@ class Sirius(CMakePackage):
     depends_on('elpa~openmp', when='+elpa~openmp')
     depends_on('libvdwxc+mpi', when='+vdwxc')
     depends_on('scalapack', when='+scalapack')
+    depends_on("cuda", when="+cuda")
 
     # TODO:
-    # add support for MKL, CUDA, MAGMA, CRAY_LIBSCI, Python bindings, testing
+    # add support for MKL, MAGMA, CRAY_LIBSCI, Python bindings, testing
 
     patch("strip-spglib-include-subfolder.patch")
     patch("link-libraries-fortran.patch")
+    patch("cmake-fix-shared-library-installation.patch")
 
     @property
     def libs(self):
@@ -52,12 +54,17 @@ def libs(self):
         if self.spec.satisfies('+fortran'):
             libraries += ['libsirius_f']
 
+        if self.spec.satisfies('+cuda'):
+            libraries += ['libsirius_cu']
+
         return find_libraries(
             libraries, root=self.prefix,
             shared=self.spec.satisfies('+shared'), recursive=True
         )
 
     def cmake_args(self):
+        spec = self.spec
+
         def _def(variant, flag=None):
             """Returns "-DUSE_VARIANT:BOOL={ON,OFF}" depending on whether
                +variant is set. If the CMake flag differs from the variant
@@ -68,7 +75,7 @@ def _def(variant, flag=None):
                 flag if flag else "USE_{0}".format(
                     variant.strip('+~').upper()
                 ),
-                "ON" if self.spec.satisfies(variant) else "OFF"
+                "ON" if spec.satisfies(variant) else "OFF"
             )
 
         args = [
@@ -78,13 +85,42 @@ def _def(variant, flag=None):
             _def('+vdwxc'),
             _def('+scalapack'),
             _def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
+            _def('+cuda')
         ]
 
-        if self.spec.satisfies('+elpa'):
+        lapack = spec['lapack']
+        blas = spec['blas']
+
+        args += [
+            '-DLAPACK_FOUND=true',
+            '-DLAPACK_INCLUDE_DIRS={0}'.format(lapack.prefix.include),
+            '-DLAPACK_LIBRARIES={0}'.format(lapack.libs.joined(';')),
+            '-DBLAS_FOUND=true',
+            '-DBLAS_INCLUDE_DIRS={0}'.format(blas.prefix.include),
+            '-DBLAS_LIBRARIES={0}'.format(blas.libs.joined(';')),
+        ]
+
+        if '+scalapack' in spec:
+            args += [
+                '-DSCALAPACK_FOUND=true',
+                '-DSCALAPACK_INCLUDE_DIRS={0}'.format(
+                    spec['scalapack'].prefix.include),
+                '-DSCALAPACK_LIBRARIES={0}'.format(
+                    spec['scalapack'].libs.joined(';')),
+            ]
+
+        if spec.satisfies('+elpa'):
             elpa_incdir = os.path.join(
-                self.spec['elpa'].headers.directories[0],
+                spec['elpa'].headers.directories[0],
                 'elpa'
             )
             args += ["-DELPA_INCLUDE_DIR={0}".format(elpa_incdir)]
 
+        if spec.satisfies('+cuda'):
+            cuda_arch = spec.variants['cuda_arch'].value
+            if cuda_arch:
+                args += [
+                    '-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format(cuda_arch[0])
+                ]
+
         return args