× If you run into troubles, it is always a good habit to report the following information:
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

as well as the value of the relevant environmental variables, such OMP_NUM_THREADS, etc.

This information helps us a lot when figuring out what is going on with your compilation :)

Segfault with GCC 5.4.0/MKL 2016.4.072

1 year 1 week ago #502 by jgonthier
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?
1 year 1 week ago #503 by kallay
We have reproduced the error and we will look at it.
You should use the Intel compiler or the precompiled binaries.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: jgonthier
1 year 1 week ago #504 by jgonthier
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.
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