Dear developers,
I am trying to compile NWChem on macOS with all the patches using Clang 7.3.0 + Gfortran 6.1 and have the following error on execution of a simple example script:
MA fatal error: MA_sizeof: invalid datatype: 4333622002677
Variables are set to the following values
USE_MPI=y
MPI_LOC=/path/to/mpich-3.2
USE_PYTHONCONFIG=y
PYTHONVERSION=2.7
BLASOPT=-L/path/to/openblas-0.2.18/lib -lopenblas
BLAS_LIB=-L/path/to/openblas-0.2.18/lib -lopenblas
LAPACK_LIB=-L/path/to/openblas-0.2.18/lib -lopenblas
USE_SCALAPACK=y
SCALAPACK=-L/path/to/netlib-scalapack-2.0.2/lib -lscalapack
NWCHEM_MODULES=all
NWCHEM_LONG_PATHS=Y
USE_64TO32=y
BLAS_SIZE=4
LAPACK_SIZE=4
SCALAPACK_SIZE=4
CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS
NWCHEM_TARGET=MACX64
The in 'src' essentially run
make nwchem_config
make 64_to_32
make
It looks like it has to do with GA lib (one of many warnings)
../ga-5-4/global/src/ga_solve_seq.c:547:64: warning: incompatible pointer types passing 'Integer *' (aka 'long *') to parameter of type 'int *' [-Wincompatible-pointer-types]
LAPACK_DGETRF(&blas_dimA1, &blas_dimA2, adra, &blas_dimA1, adri, &info);
and
../ga-5-4/global/src/peigstubs.c:15:8: warning: type specifier missing, defaults to 'int' [-Wimplicit-int]
extern gai_diag_std_(Integer*,Integer*,DoublePrecision*);
The output of head -25 $NWCHEM_TOP/src/tools/build/config.log is (with a minor cleanup)
This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.
It was created by Global Arrays (GA) configure 5.4, which was
generated by GNU Autoconf 2.69. Invocation command line was
$ ../ga-5-4/configure --prefix=/private/var/folders/5k/sqpp24tx3ylds4fgm13pfht00000gn/T/davydden/spack-stage/spack-stage-v3fpyQ/nwchem-6.6/src/tools/install --with-tcgmsg --with-mpi=-I/path/to/openmpi-2.0.0-6uy66j3mu3rsjoiauplx556zsr7yzaon/include -I/path/to/openmpi-2.0.0-6uy66j3mu3rsjoiauplx556zsr7yzaon/lib -L/path/to/hwloc-1.11.3-jtkwa4li2oxkedg6j4fc2p2in2tlf3hb/lib -L/path/to/openmpi-2.0.0-6uy66j3mu3rsjoiauplx556zsr7yzaon/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi /path/to/openmpi-2.0.0-6uy66j3mu3rsjoiauplx556zsr7yzaon --enable-peigs --enable-underscoring --disable-mpi-tests --with-scalapack=-L/path/to/netlib-scalapack-2.0.2-67ivdjnztrc6tpfyjyukcnciomytuwjv/lib -lscalapack --with-lapack=-L/path/to/openblas-0.2.18-uns5kq5bhcrx6w2ol34w3mfvjog7wnpw/lib -lopenblas --with-blas4=-L/path/to/openblas-0.2.18-uns5kq5bhcrx6w2ol34w3mfvjog7wnpw/lib -lopenblas --with-mpi-ts CC=clang CXX=clang++ F77=gfortran CFLAGS=-DMPICH_NO_ATTR_TYPE_TAGS ARMCI_DEFAULT_SHMMAX_UBOUND=131072
## --------- ##
## Platform. ##
p.s. A similar build (without CFLAGS_FORGA and with LINUX64) on Ubuntu 16.04 and gcc5.2 seems to work fine.
|