Segfault with GCC 5.4.0/MKL 2016.4.072

Dear MRCC community,

I am trying to install MRCC on my local cluster, with the idea of using it both as standalone and through the Psi4 interface.

I am using GCC 5.4.0 and Intel MKL 2016.4.072 that I load through the cluster's module system. I modified the option linpacklib in the build.mrcc.config script for GNU compilers as such:

linpacklib="-lmkl_blas95_ilp64 -lmkl_lapack95_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lgomp"

I then build MRCC with:
./build.mrcc GNU -pOMP -f/clusterfs/mhg/jgonthier/mrcc_inst >& buildout

MRCC build and links fine, but a number of tests are failing with SIGSEGV error message, both with OMP_NUM_THREADS=2 and OMP_NUM_THREADS=1. The first to fail is C10H22_STO-3G_LCCSD_mrcc_smallmem.

I re-built MRCC with the debug flag:
./build.mrcc GNU -pOMP -g -f/clusterfs/mhg/jgonthier/mrcc_inst >& buildout

C10H22_STO-3G_LCCSD_mrcc_smallmem still fails. The following error message is printed:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0 0x2B10D3728C57
#1 0x2B10D3727E50
#2 0x2B10D43EA26F
#3 0x482CD8 in symanal_ at mrcc.f:2452
#4 0x483642 in occgraph_ at mrcc.f:2403
#5 0x485011 in gconfig_ at mrcc.f:2222
#6 0x48D6BE in mrcc at mrcc.f:780

Does anyone have a suggestion on how to solve this issue?

We have reproduced the error and we will look at it.
You should use the Intel compiler or the precompiled binaries.

I was only today able to compile and test with Intel compilers: everything seems to be fine now. Only the Libxc tests failed, as expected since I do not have it installed.

Thank you very much for your help.