QCMaquis crashes when compiled with Intel C++ compiler
QCMAQUIS with Openmolcas were compiled as follow:
source /home/shuo/bin/hdf51101.source
source /home/shuo/bin/gsl20.source
source /opt/intel/bin/compilervars.sh intel64
export CC=icc
export FC=ifort
export CXX=icpc
cmake -DDMRG=ON -DNEVPT2=ON -DLINALG=MKL -DOPENMP=ON -DHDF5=ON -DGSL_CBLAS_LIBRARY=/home/shuo/bin/gsl20/lib/libgslcblas.so -DGSL_LIBRARY=/home/shuo/bin/gsl20/lib/libgsl.so -DCMAKE_INSTALL_PREFIX=/home/shuo/bin/openmolcas_qcmaquis -DQCMaquis_NAME="zhang tengshuo" -DQCMaquis_EMAIL="tengshuo.zhang@mail.bnu.edu.cn" ../
gsl20.source
# for gsl
GSL=/home/shuo/bin/gsl20
export PATH=$GSL/bin:$PATH
export LD_LIBRARY_PATH=$GSL/lib:$LD_LIBRARY_PATH
export INCLUDE=$GSL/include:$INCLUDE
hdf5.source
# for hdf5
HDF5=/home/shuo/bin/hdf51101
export PATH=$HDF5/bin:$PATH
export LD_LIBRARY_PATH=$HDF5/lib:$LD_LIBRARY_PATH
export INCLUDE=$HDF5/include:$INCLUDE
-DGSL_CBLAS_LIBRARY and -DGSL_LIBRARY were added because cmake couldn't find GSL_CBLAS_LIBRARY and GSL_LIBRARY though I provided the environment variables.
The configure and make were success.
But when I run
pymolcas verify qcmaquis
All tests failed
qcmaquis:001 Failed! (dmrgscf)
qcmaquis:002 Failed! (dmrgscf)
qcmaquis:003 Failed! (dmrgscf)
qcmaquis:004 Failed! (dmrgscf)
qcmaquis:005 Failed! (dmrgscf)
qcmaquis:006 Failed! (dmrgscf)
qcmaquis:007 Failed! (dmrgscf)
qcmaquis:009 Failed! (rasscf)
************************************************************************
A total of 8 test(s) failed, with 8 critical failure(s).
************************************************************************
Please check the directory:
test/failed
for the .out/.err files of the failed tests,
and check the submit directory:
test/tmp
for the working directories of the last run.
Regards
shuo
Edited by Leon