Problem compiling on Mac OS 10.13

Just Got Here

9:45:55 AM PST - Thu, Mar 1st 2018

Hello, I am having troubles compiling nwchem-6.6 on a Mac with High Sierra (Mac OS 10.13.3)

Here is my config/build

export NWCHEM_TOP=/Users/me/nwchem-6.6
export NWCHEM_TARGET=MACX64
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
export HAS_BLAS="y"
export BLASOPT="-framework Accelerate"
export NWCHEM_MODULES="all"
export MPI_INCLUDE="/opt/local/include"
export MPI_LIB="/opt/local/lib"
export LIBMPI=" -lmpifort -lmpi -lpmpi -lpthread"

make nwchem_config &> make.nwchem_config.log
make -j 4 &> build.log

Compiling, I get the following error:

gfortran  -c -cpp  -fdefault-integer-8 -g  -I.  -I/Users/me/nwchem-6.6/src/include -I/Users/me/nwchem-6.6/src/tools/install/include -DMACX -DEXT_INT -DGFORTRAN -DGCC4 -DPARALLEL_DIAG   basis.F
gfortran  -c -cpp  -fdefault-integer-8 -g  -I.  -I/Users/me/nwchem-6.6/src/include -I/Users/me/nwchem-6.6/src/tools/install/include -DMACX -DEXT_INT -DGFORTRAN -DGCC4 -DPARALLEL_DIAG   bas_input.F
gfortran  -c -cpp  -fdefault-integer-8 -g  -I.  -I/Users/me/nwchem-6.6/src/include -I/Users/me/nwchem-6.6/src/tools/install/include -DMACX -DEXT_INT -DGFORTRAN -DGCC4 -DPARALLEL_DIAG   bas_contrib.F
gfortran  -c -cpp  -fdefault-integer-8 -g  -I.  -I/Users/me/nwchem-6.6/src/include -I/Users/me/nwchem-6.6/src/tools/install/include -DMACX -DEXT_INT -DGFORTRAN -DGCC4 -DPARALLEL_DIAG   bas_checksum.F
dyld: Library not loaded: /usr/local/lib/libmpc.3.dylib
  Referenced from: /Users/me/usr/local/bin/../libexec/gcc/x86_64-apple-darwin15.6.0/7.1.0/f951
  Reason: image not found
dyld: Library not loaded: /usr/local/lib/libmpc.3.dylib
  Referenced from: /Users/me/usr/local/bin/../libexec/gcc/x86_64-apple-darwin15.6.0/7.1.0/f951
  Reason: image not found
gfortran: internal compiler error: Abort trap: 6 (program f951)
Please submit a full bug report,
with preprocessed source if appropriate.
See <https://gcc.gnu.org/bugs/> for instructions.
gfortran: internal compiler error: Abort trap: 6 (program f951)
Please submit a full bug report,
with preprocessed source if appropriate.
See <https://gcc.gnu.org/bugs/> for instructions.
make[1]: *** [/Users/me/nwchem-6.6/lib/MACX64/libnwcutil.a(basis.o)] Error 4
make[1]: *** Waiting for unfinished jobs....
make[1]: *** [/Users/me/nwchem-6.6/lib/MACX64/libnwcutil.a(bas_input.o)] Error 4
dyld: Library not loaded: /usr/local/lib/libmpc.3.dylib
  Referenced from: /Users/me/usr/local/bin/../libexec/gcc/x86_64-apple-darwin15.6.0/7.1.0/f951
  Reason: image not found
dyld: Library not loaded: /usr/local/lib/libmpc.3.dylib
  Referenced from: /Users/me/usr/local/bin/../libexec/gcc/x86_64-apple-darwin15.6.0/7.1.0/f951
  Reason: image not found
gfortran: internal compiler error: Abort trap: 6 (program f951)
gfortran: internal compiler error: Abort trap: 6 (program f951)
Please submit a full bug report,
with preprocessed source if appropriate.
See <https://gcc.gnu.org/bugs/> for instructions.
Please submit a full bug report,
with preprocessed source if appropriate.
See <https://gcc.gnu.org/bugs/> for instructions.
make[1]: *** [/Users/me/nwchem-6.6/lib/MACX64/libnwcutil.a(bas_checksum.o)] Error 4
make[1]: *** [/Users/me/nwchem-6.6/lib/MACX64/libnwcutil.a(bas_contrib.o)] Error 4
make: *** [libraries] Error 1

Looks like "/usr/local/lib/libmpc.3.dylib" doesn't exist. However, "/opt/local/lib/libmpc.3.dylib" does exist. The compiler is looking at "/usr/local/lib" and "/usr/local/include" instead of "/opt/local/....."

Any suggestions on how to proceed?
Thanks!

P.S.

Here are outputs from commands that may be relevant:

cc -v

produces:

Apple LLVM version 9.0.0 (clang-900.0.39.2)
Target: x86_64-apple-darwin17.4.0
Thread model: posix
InstalledDir: /Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin

gfortran -v

produces:

Using built-in specs.
COLLECT_GCC=gfortran
COLLECT_LTO_WRAPPER=/Users/me/usr/local/bin/../libexec/gcc/x86_64-apple-darwin15.6.0/7.1.0/lto-wrapper
Target: x86_64-apple-darwin15.6.0
Configured with: ../gcc-7.1.0/configure --enable-languages=c++,fortran
Thread model: posix
gcc version 7.1.0 (GCC)

which gfortran

produces:

/Users/me/usr/local/bin/gfortran

which cc

produces:

/usr/bin/cc

Forum Vet

6:18:00 PM PST - Thu, Mar 1st 2018
Might want to get a fully functional gfortran installation by using homebrew https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#method-2-using-gfortran-and-open...

Just Got Here

8:30:54 PM PST - Thu, Mar 1st 2018

Quote:Edoapra Mar 1st 5:18 pm

Might want to get a fully functional gfortran installation by using homebrew
https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#method-2-using-gfortran-and-open...

Thanks. Did that, now I have the following error:

Making libraries in basis
gfortran  -c -cpp  -fdefault-integer-8 -Warray-bounds -g -fno-aggressive-loop-optimizations  -I.  -I/Users/m3/nwchem-6.6/src/include -I/Users/m3/nwchem-6.6/src/tools/install/include -DMACX -DEXT_INT -DGFORTRAN -DGCC4 -DGCC46 -DPARALLEL_DIAG   basis.F
FATAL:/opt/local/bin/../libexec/as/x86_64/as: I don't understand 'm' flag!
make[1]: *** [/Users/me/nwchem-6.6/lib/MACX64/libnwcutil.a(basis.o)] Error 1
make: *** [libraries] Error 1

Any help would be great.

Forum Vet

11:32:13 AM PST - Fri, Mar 2nd 2018
PATH
You are still not using the homebrew installation. Please redefine your path excluding /opt/local/bin by executing export PATH=/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/bin

Just Got Here

7:09:48 PM PST - Fri, Mar 2nd 2018

Quote:Edoapra Mar 2nd 10:32 am

You are still not using the homebrew installation.
Please redefine your path excluding /opt/local/bin by executing

export PATH=/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/bin

OK. That helped somewhat. At this point, the error is:

  "_ma_trace_", referenced from:
      _memory_input_ in libnwctask.a(memory_input.o)
  "_ma_verify_allocator_stuff_", referenced from:
      _gsopt_project_hess_grad_ in liboptim.a(mepgs_drv.o)
      _mepgs_proj_grad_ in liboptim.a(mepgs_drv.o)
      _driver_project_hess_grad_ in libdriver.a(opt_drv.o)
      _driver_hss_init_ in libdriver.a(opt_drv.o)
      _grad_force_ in libgradients.a(grad_force.o)
      _md_start_ in libnwmd.a(md_start.o)
      _qmd_driver_ in libqmd.a(qmd_driver.o)
      ...
ld: symbol(s) not found for architecture x86_64
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

The result from running

>> mpif90 -show

gfortran -I/usr/local/Cellar/open-mpi/3.0.0_2/include -Wl,-flat_namespace -Wl,-commons,use_dylibs -I/usr/local/Cellar/open-mpi/3.0.0_2/lib -L/usr/local/opt/libevent/lib -L/usr/local/Cellar/open-mpi/3.0.0_2/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi

My env variables are

export NWCHEM_TOP=/Users/me/nwchem-6.6
export NWCHEM_TARGET=MACX64
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
export USE_INTERNALBLAS="y"
export NWCHEM_MODULES="all"

Thanks Edoapra for all your help.

Link to build log
https://www.dropbox.com/s/75rkgq1lciadh05/build3.log?dl=0

Forum Vet

11:05:27 AM PST - Sun, Mar 4th 2018
recompile from scratch
Please recompile from scratch and send the log of the full compilation. cd $NWCHEM_TOP/src make realclean make

Just Got Here

10:42:28 AM PST - Mon, Mar 5th 2018
Here is the build file https://www.dropbox.com/s/9b2v90yxtn6nv18/build.log?dl=0

Forum Vet

11:00:10 AM PST - Mon, Mar 5th 2018
Please 1) upload the file /Users/thomsonk/nwchem-6.6/src/tools/build/config.log 2) report the output of the command gfortran -V 3) report the output of the script rm -f gfortrantest.f90 cat > gfortrantest.f90 <<EOF program main end EOF gfortran gfortrantest.f90 ./a.out

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