berkelygw: use mpi variant for scalapack (#33948)
The package.py assumed "+mpi" in many places, without checking for the variant. This problem went undetected, as a hard dependency on scalapack pulled an mpi implementation into the dependency chain (this is also fixed). Also, the +mpi variant is used select between serial and parallel mode: It has to enable MPI and ScaLAPACK: They are inter-dependent. Compile fails because of checks for the other if the other is not enabled. Co-authored-by: Bernhard Kaindl <contact@bernhard.kaindl.dev>
This commit is contained in:
Henning Glawe
GitHub
parent
1006c77374
commit
b8d059e8f4
@ -35,21 +35,22 @@ class Berkeleygw(MakefilePackage):
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expand=False,
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)
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variant("mpi", default=True, description="Builds with MPI support")
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# For parallel computing support, enable +mpi. It uses MPI and ScaLAPACK
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# which are inter-dependent in the berkeleygw code(they need each other):
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# https://github.com/spack/spack/pull/33948#issuecomment-1323805817
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variant("mpi", default=True, description="Build with MPI and ScaLAPACK support")
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variant("elpa", default=True, description="Build with ELPA support")
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variant("openmp", default=True, description="Build with OpenMP support")
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variant("scalapack", default=True, description="Build with ScaLAPACK support")
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variant("hdf5", default=True, description="Builds with HDF5 support")
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variant("debug", default=False, description="Builds with DEBUG flag")
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variant("verbose", default=False, description="Builds with VERBOSE flag")
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depends_on("blas")
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depends_on("lapack")
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depends_on("scalapack")
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depends_on("mpi", when="+mpi")
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depends_on("scalapack", when="+mpi")
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depends_on("hdf5+fortran+hl", when="+hdf5~mpi")
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depends_on("hdf5+fortran+hl+mpi", when="+hdf5+mpi")
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depends_on("scalapack", when="+scalapack+mpi")
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depends_on("elpa+openmp", when="+elpa+openmp")
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depends_on("elpa~openmp", when="+elpa~openmp")
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depends_on("fftw-api@3+openmp", when="+openmp")
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@ -57,10 +58,6 @@ class Berkeleygw(MakefilePackage):
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depends_on("perl", type="test")
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conflicts(
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"+scalapack", when="~mpi", msg="scalapack is a parallel library and needs MPI support"
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)
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conflicts("+elpa", when="~mpi", msg="elpa is a parallel library and needs MPI support")
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# Force openmp propagation on some providers of blas / fftw-api
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@ -78,7 +75,10 @@ def edit(self, spec, prefix):
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tar("-x", "-f", self.stage.archive_file, "--strip-components=1")
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# get generic arch.mk template
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copy(join_path(self.stage.source_path, "config", "generic.mpi.linux.mk"), "arch.mk")
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if "+mpi" in spec:
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copy(join_path(self.stage.source_path, "config", "generic.mpi.linux.mk"), "arch.mk")
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else:
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copy(join_path(self.stage.source_path, "config", "generic.serial.linux.mk"), "arch.mk")
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if self.version == Version("2.1"):
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# don't try to install missing file
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@ -121,8 +121,9 @@ def build(self, spec, prefix):
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paraflags.append("-DOMP")
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fflags.append(self.compiler.openmp_flag)
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buildopts.append("C_PARAFLAG=-DPARA")
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buildopts.append("PARAFLAG=%s" % " ".join(paraflags))
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if "+mpi" in spec:
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buildopts.append("C_PARAFLAG=-DPARA")
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buildopts.append("PARAFLAG=%s" % " ".join(paraflags))
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debugflag = ""
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if "+debug" in spec:
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@ -131,8 +132,12 @@ def build(self, spec, prefix):
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debugflag += "-DVERBOSE "
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buildopts.append("DEBUGFLAG=%s" % debugflag)
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buildopts.append("LINK=%s" % spec["mpi"].mpifc)
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buildopts.append("C_LINK=%s" % spec["mpi"].mpicxx)
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if "+mpi" in spec:
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buildopts.append("LINK=%s" % spec["mpi"].mpifc)
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buildopts.append("C_LINK=%s" % spec["mpi"].mpicxx)
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else:
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buildopts.append("LINK=%s" % spack_fc)
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buildopts.append("C_LINK=%s" % spack_cxx)
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buildopts.append("FOPTS=%s" % " ".join(fflags))
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buildopts.append("C_OPTS=%s" % " ".join(spec.compiler_flags["cflags"]))
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@ -146,19 +151,24 @@ def build(self, spec, prefix):
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buildopts.append("LAPACKLIB=%s" % spec["lapack"].libs.ld_flags)
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if "+scalapack" in spec:
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if "+mpi" in spec:
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mathflags.append("-DUSESCALAPACK")
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buildopts.append("SCALAPACKLIB=%s" % spec["scalapack"].libs.ld_flags)
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if spec.satisfies("%intel"):
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buildopts.append("COMPFLAG=-DINTEL")
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buildopts.append("MOD_OPT=-module ")
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buildopts.append("F90free=%s -free" % spec["mpi"].mpifc)
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buildopts.append("FCPP=cpp -C -P -ffreestanding")
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buildopts.append("C_COMP=%s" % spec["mpi"].mpicc)
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buildopts.append("CC_COMP=%s" % spec["mpi"].mpicxx)
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buildopts.append("BLACSDIR=%s" % spec["scalapack"].libs)
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buildopts.append("BLACS=%s" % spec["scalapack"].libs.ld_flags)
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if "+mpi" in spec:
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buildopts.append("F90free=%s -free" % spec["mpi"].mpifc)
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buildopts.append("C_COMP=%s" % spec["mpi"].mpicc)
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buildopts.append("CC_COMP=%s" % spec["mpi"].mpicxx)
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buildopts.append("BLACSDIR=%s" % spec["scalapack"].libs)
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buildopts.append("BLACS=%s" % spec["scalapack"].libs.ld_flags)
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else:
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buildopts.append("F90free=%s -free" % spack_fc)
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buildopts.append("C_COMP=%s" % spack_cc)
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buildopts.append("CC_COMP=%s" % spack_cxx)
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buildopts.append("FOPTS=%s" % " ".join(fflags))
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elif spec.satisfies("%gcc"):
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c_flags = "-std=c99"
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@ -170,10 +180,15 @@ def build(self, spec, prefix):
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f90_flags += " -fallow-argument-mismatch"
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buildopts.append("COMPFLAG=-DGNU")
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buildopts.append("MOD_OPT=-J ")
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buildopts.append("F90free=%s %s" % (spec["mpi"].mpifc, f90_flags))
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buildopts.append("FCPP=cpp -C -nostdinc")
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buildopts.append("C_COMP=%s %s" % (spec["mpi"].mpicc, c_flags))
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buildopts.append("CC_COMP=%s %s" % (spec["mpi"].mpicxx, cxx_flags))
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if "+mpi" in spec:
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buildopts.append("F90free=%s %s" % (spec["mpi"].mpifc, f90_flags))
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buildopts.append("C_COMP=%s %s" % (spec["mpi"].mpicc, c_flags))
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buildopts.append("CC_COMP=%s %s" % (spec["mpi"].mpicxx, cxx_flags))
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else:
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buildopts.append("F90free=%s %s" % (spack_fc, f90_flags))
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buildopts.append("C_COMP=%s %s" % (spack_cc, c_flags))
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buildopts.append("CC_COMP=%s %s" % (spack_cxx, cxx_flags))
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buildopts.append("FOPTS=%s" % " ".join(fflags))
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elif spec.satisfies("%fj"):
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c_flags = "-std=c99"
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@ -181,11 +196,16 @@ def build(self, spec, prefix):
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f90_flags = "-Free"
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buildopts.append("COMPFLAG=")
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buildopts.append("MOD_OPT=-module ")
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buildopts.append("F90free=%s %s" % (spec["mpi"].mpifc, f90_flags))
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buildopts.append("FCPP=cpp -C -nostdinc")
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buildopts.append("C_COMP=%s %s" % (spec["mpi"].mpicc, c_flags))
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buildopts.append("CC_COMP=%s %s" % (spec["mpi"].mpicxx, cxx_flags))
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buildopts.append("FOPTS=-Kfast -Knotemparraystack %s" % " ".join(fflags))
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if "+mpi" in spec:
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buildopts.append("F90free=%s %s" % (spec["mpi"].mpifc, f90_flags))
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buildopts.append("C_COMP=%s %s" % (spec["mpi"].mpicc, c_flags))
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buildopts.append("CC_COMP=%s %s" % (spec["mpi"].mpicxx, cxx_flags))
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else:
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buildopts.append("F90free=%s %s" % (spack_fc, f90_flags))
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buildopts.append("C_COMP=%s %s" % (spack_cc, c_flags))
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buildopts.append("CC_COMP=%s %s" % (spack_cxx, cxx_flags))
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buildopts.append("FOPTS=-Kfast -Knotemparraystack %s" % " ".join(fflags))
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else:
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raise InstallError(
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"Spack does not yet have support for building "
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