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Compiling MRCC
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Segfault with GCC 5.4.0/MKL 2016.4.072
Segfault with GCC 5.4.0/MKL 2016.4.072
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1 year 10 months 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?
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1 year 10 months 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
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1 year 10 months 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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Compiling MRCC
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Segfault with GCC 5.4.0/MKL 2016.4.072
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