Hi All,
I'm after come help with compiling Nwchem-6.5.revision26243 for use with Intel Xeon Phis.
I'm using intel 14.0.3 and intelmpi 4.1.3.
if I set the following environment variables:
export ARMCI_NETWORK=OPENIB
export ARMCI_DEFAULT_SHMMAX_UBOUND=65536
export USE_MPI=y
export NWCHEM_MODULES=all\ python
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-lmpi -lmpigf -lmpigi -lrt -lpthread"
export SCALAPACK_LIB=" -mkl -openmp -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export SCALAPACK="$SCALAPACK_LIB"
export LAPACK_LIB="-mkl -openmp -lpthread -lm"
export BLAS_LIB="$LAPACK_LIB"
export BLASOPT="$LAPACK_LIB"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=8
export BLAS_SIZE=8
export LAPACK_SIZE=8
export PYTHONHOME=/usr
export PYTHONVERSION=2.6
export PYTHONLIBTYPE=so
export USE_PYTHON64=y
export USE_CPPRESERVE=y
export USE_NOFSCHECK=y
export LIB_DEFINES="${LIB_DEFINES} -DDFLT_TOT_MEM=417262336"
export USE_CCSDTQ=yes
and then use the contrib/distro-tools/build_nwchem script, I get an executable that runs perfectly. However, if I set the two environment variables required for OpenMP and Xeon Phi off-loading:
export USE_OPENMP=1
export USE_OFFLOAD=1
I continuously get the errors:
Directory information
---------------------
0 permanent = /scratch/cjn/svn/NWChem-6.5-2/Nwchem-6.5.revision26243-src.2014-09-10/QA/scratchdir
0 scratch = /scratch/cjn/svn/NWChem-6.5-2/Nwchem-6.5.revision26243-src.2014-09-10/QA/scratchdir
0 ppn 4
0:Floating Point Exception error, status=: 8
1:Floating Point Exception error, status=: 8
(rank:0 hostname:pillowb2 pid:17058):ARMCI DASSERT fail ../../ga-5-3/armci/src/common/signaltrap.c:SigFpeHandler():249 cond:0
2:Floating Point Exception error, status=: 8
3:Floating Point Exception error, status=: 8
(rank:1 hostname:pillowb2 pid:17059):ARMCI DASSERT fail ../../ga-5-3/armci/src/common/signaltrap.c:SigFpeHandler():249 cond:0
(rank:2 hostname:pillowb2 pid:17060):ARMCI DASSERT fail ../../ga-5-3/armci/src/common/signaltrap.c:SigFpeHandler():249 cond:0
(rank:3 hostname:pillowb2 pid:17061):ARMCI DASSERT fail ../../ga-5-3/armci/src/common/signaltrap.c:SigFpeHandler():249 cond:0
Does anyone have any ideas on what is going on and how to fix this?
kind regards,
Chris.
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