[CP2K-user] Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL

[Nick Dunn]

I am a systems administrator working with a user who is seeing an MKL error 
while running cp2k. Specifically, the error message is:

"  Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
{    1,    1}:  On entry to
DSTEQR parameter number  -31 had an illegal value
{    0,    0}:  On entry to
DSTEQR parameter number  -31 had an illegal value"

The version of cp2k is 6.1, built against gcc 7.2.0, openmpi 3.0.0, and mkl 
2018. The build passes the full set of regtests. I am attaching the build 
notes, input files, and job script to this message. Any ideas as to what 
might be going on?

Regards,
- Nick
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191031/45cfdeca/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Si_bulk8.pbs
Type: application/octet-stream
Size: 369 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191031/45cfdeca/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Si_bulk8.out
Type: application/octet-stream
Size: 9361 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191031/45cfdeca/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Si_bulk8.inp
Type: chemical/x-gamess-input
Size: 1509 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191031/45cfdeca/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GTH_POTENTIALS_Si.dms
Type: application/x-dms
Size: 218 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191031/45cfdeca/attachment.dms>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BASIS_SET_Si.dms
Type: application/x-dms
Size: 417 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191031/45cfdeca/attachment-0001.dms>
-------------- next part --------------
module load python2/2.7.12_anaconda4.2
module load gcc/7.2.0
module load ompi/3.0.0/gnu-7.2.0
module load fftw/3.3.6-double-ompi-3.0.0-gnu-7.2.0
module load mkl/2018/release

tar xvf v6.1.tar.gz
mv cp2k-6.1/ /panfs/roc/msisoft/cp2k/6.1
cd /panfs/roc/msisoft/cp2k/6.1/cp2k/tools/toolchain/

./install_cp2k_toolchain.sh --mpi-mode=openmpi --math-mode=mkl --with-quip=install --with-libxsmm=no --with-fftw=system --with-libxc=install --with-libint=install
cp /panfs/roc/msisoft/cp2k/6.1/cp2k/tools/toolchain/install/arch/* ../../arch/

cd ../../makefiles/
make -j4 ARCH=local VERSION="sopt ssmp popt psmp"
ln -s /panfs/roc/msisoft/cp2k/6.1/cp2k/exe/local/ /panfs/roc/msisoft/cp2k/6.1/cp2k/bin