Problem building Psi4-1.4

[Kirk]

Restarting this thread here. I’ve hit a brick wall on this issue. I’ve now built a python3.7 environment outside of anaconda in order to minimize the number of moving parts. My gcc is built separately from the system provided one, which is relatively old (I’m running Rocks 6.2, which is based on CentOS 6.2). This gcc build has been successfully used for Molpro, Dirac, CFour, etc. The error message when invoking ctest -L quick is:

  File "/home/kipeters/psi4/broadwell/stage/lib/psi4/__init__.py", line 55, in <module>
    from . import core
ImportError: /home/kipeters/psi4/broadwell/stage/lib/psi4/core.cpython-37m-x86_64-linux-gnu.so: undefined symbol: aligned_alloc

My cmake statement is:

cmake -H. -Bbroadwell \
 -DCMAKE_C_COMPILER=/share/apps/bin/gcc \
 -DCMAKE_CXX_COMPILER=/share/apps/bin/g++ \
 -DCMAKE_Fortran_COMPILER=gfortran \
 -DPYTHON_EXECUTABLE=/share/apps/python3.7/bin/python3 \
 -DMAX_AM_ERI=7 \
 -DCMAKE_INSTALL_PREFIX=/share/apps/psi4/broadwell \
 -DENABLE_dkh=ON \
 -DBLAS_TYPE=MKL \
 -DLAPACK_LIBRARIES=/share/apps/intel/mkl/lib/intel64/libmkl_rt.so \
 -DOpenMP_LIBRARY_DIRS=/share/apps/intel/lib/intel64/ \
 -DLAPACK_INCLUDE_DIRS=/share/apps/intel/mkl/include/

[loriab]

I’m not sure what’s happening here. You can try disabling some optimization in g2g by passing -DCMAKE_C_FLAGS="... -D__GG_NO_PRAGMA" . We’ve only needed that for conda gcc before, though. (We usually build with Intel.) Also, use -DBUILD_SHARED_LIBS=ON it builds .so's that’ll show up in ldd core....so . Also, could you just use the prebuilt g2g from conda install gaug2grid -c psi4/label/dev? Also, do you want to pop over to psi slack (open invite off github page) which at least pings when new postings come in?

[Kirk]

Thanks Lori, great to have things to try. I’ll pop over to slack as suggested.

[jmisiewicz]

I’m going to mark this as solved, since we got this one handled on Slack. Using the prebuild gau2grid from conda fixed things.

If you need help building, please make a new topic.