I managed to get 32-bit nwchem to compile without errors. It is somewhat disappointing that 64-bit nwchem seems to not be compatible with OSX, given that my computer has much more than 4GB of ram, and that I believe that certain nwchem calculations may involve large amounts of data that would ideally be stored in RAM, like the full excited state calculations I am doing.
However, mov2asc, compiled from the same terminal window as nwchem (and thus with the same environment variables) is giving:
dhcp-18-111-117-138:mov2asc me$ ./mov2asc 1 ~/Desktop/water_scf_test2.movecs ~/Desktop/ascout.asc
MA error: MA_init: invalid datatype: 7089068599809147893
Unable to initialize memory 1
A google indicates that this may be due to mov2asc being compiled as x86_64.
Some output asked for in another thread about this issue:
dhcp-18-111-117-138:mov2asc me$ echo $NWCHEM_TARGET
MACX64
dhcp-18-111-117-138:mov2asc me$ mpif90 -v
Using built-in specs.
COLLECT_GCC=/usr/local/bin/gfortran
COLLECT_LTO_WRAPPER=/usr/local/Cellar/gcc/6.1.0/libexec/gcc/x86_64-apple-darwin15.5.0/6.1.0/lto-wrapper
Target: x86_64-apple-darwin15.5.0
Configured with: ../configure --build=x86_64-apple-darwin15.5.0 --prefix=/usr/local/Cellar/gcc/6.1.0 --libdir=/usr/local/Cellar/gcc/6.1.0/lib/gcc/6 --enable-languages=c,c++,objc,obj-c++,fortran --program-suffix=-6 --with-gmp=/usr/local/opt/gmp --with-mpfr=/usr/local/opt/mpfr --with-mpc=/usr/local/opt/libmpc --with-isl=/usr/local/opt/isl --with-system-zlib --enable-libstdcxx-time=yes --enable-stage1-checking --enable-checking=release --enable-lto --with-build-config=bootstrap-debug --disable-werror --with-pkgversion='Homebrew gcc 6.1.0' --with-bugurl=https://github.com/Homebrew/homebrew/issues --enable-plugin --disable-nls --enable-multilib
Thread model: posix
gcc version 6.1.0 (Homebrew gcc 6.1.0)
dhcp-18-111-117-138:mov2asc me$ mpif90 -V
gfortran: error: unrecognized command line option '-V'
gfortran: fatal error: no input files
compilation terminated.
dhcp-18-111-117-138:mov2asc me$ mpif90 -show
/usr/local/bin/gfortran -I/usr/local/Cellar/open-mpi/1.10.2_1/include -Wl,-flat_namespace -Wl,-commons,use_dylibs -I/usr/local/Cellar/open-mpi/1.10.2_1/lib -L/usr/local/opt/libevent/lib -L/usr/local/Cellar/open-mpi/1.10.2_1/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi
Also, what would cause mov2asc compiled on my mac to fail for .movecs files produced elsewhere? I do not see anything hardware- or OS-sensitive in the code for mov2asc unless a cray is used- could I overcome any such issues by editing the mov2asc files before recompiling? I ask this because mov2asc is apparently not compiling on that machine with default settings, and the admin is very busy.
The output of mpi90 -v on the machine that would be creating the movecs files I would like to convert locally is
$ mpif90 -v
Using built-in specs.
COLLECT_GCC=/cm/shared/apps/gcc/4.8.1/bin/gfortran
COLLECT_LTO_WRAPPER=/cm/shared/apps/gcc/4.8.1/libexec/gcc/x86_64-unknown-linux-gnu/4.8.1/lto-wrapper
Target: x86_64-unknown-linux-gnu
Configured with: ../gcc-4.8.1/configure --prefix=/cm/shared/apps/gcc/4.8.1 --enable-languages=c,c++,fortran --with-gmp-include=/usr/src/redhat/BUILD/gcc-4.8.1-obj/../gcc-4.8.1/our-gmp --with-gmp-lib=/usr/src/redhat/BUILD/gcc-4.8.1-obj/../gcc-4.8.1/our-gmp --with-mpc-include=/usr/src/redhat/BUILD/gcc-4.8.1-obj/../gcc-4.8.1/our-mpc/src --with-mpc-lib=/usr/src/redhat/BUILD/gcc-4.8.1-obj/../gcc-4.8.1/our-mpc/src/.libs --with-mpfr-include=/usr/src/redhat/BUILD/gcc-4.8.1-obj/../gcc-4.8.1/our-mpfr/src --with-mpfr-lib=/usr/src/redhat/BUILD/gcc-4.8.1-obj/../gcc-4.8.1/our-mpfr/src/.libs
Thread model: posix
gcc version 4.8.1 (GCC)
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