From NWChem
Viewed 207 times, With a total of 1 Posts
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Just Got Here
Threads 1
Posts 3
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| 7:09:18 AM PDT - Fri, Aug 21st 2015 |
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Hello,
I am trying to compile 6.5. It does compile but when running an example (e.g. nwchem ccsdt_polar_small.nw) I get the error from the title.
The options used during the compilation are:
module load intel_compilers/2013sp1 intel_mkl/2013sp1 bullxmpi
(to load intel compilers and openmpi)
NWCHEM_TOP=/apps/nwchem/6.5/intel-mkl-2013sp1-bullxmpi
NWCHEM_TARGET=LINUX64
NWCHEM_MODULES=all
USE_NOFSCHECK=TRUE
MPI_ROOT=/opt/mpi/bullxmpi/1.2.8.3/
MPI_INCLUDE=$MPI_ROOT/include
MPI_LIB=$MPI_ROOT/lib
LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -lnuma -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl"
USE_MPIF=y
ARMCI_NETWORK=OPENIB
MPI_CC=mpicc
USE_MPIF4=y
USE_MPI=y
MKL_ROOT=/apps/intel/2013sp1/mkl
BLAS_SIZE=4
BLASOPT="-L/apps/intel/2013sp1/mkl/lib/intel64/ -lmkl_blas95_ilp64 -lmkl_lapack95_ilp64
-lmkl_scalapack_ilp64 -Wl,--start-group -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential
-Wl,--end-group -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
SCALAPACK_SIZE=4
USE_SCALAPACK=y
LIB_DEFINES="-I${MKL_ROOT}/include/intel64/ilp64 -I${MKL_ROOT}/include"
and then
cd src
make -j 12 nwchem_config FC=ifort CC=icc CXX=icpc USE_64TO32=y USE_I4FLAGS=1 \
FOPTIMIZE="-O3 -axAVX"
make -j 12 realclean
make -j 12 64_to_32 FC=ifort CC=icc CXX=icpc USE_64TO32=y USE_I4FLAGS=1 \
FOPTIMIZE="-O3 -axAVX"
make -j 12 FC=ifort CC=icc CXX=icpc USE_64TO32=y USE_I4FLAGS=1 \
FOPTIMIZE="-O3 -axAVX"
I presume it's an MKL issue, but I am not sure how to resolve it.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 936
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| 10:18:21 AM PDT - Mon, Aug 24th 2015 |
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Wrong settings for SCALAPACK_SIZE and BLAS_SIZE
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You have chosen incompatible SCALAPACK_SIZE and BLAS_SIZE for your choice of BLASOPT
Please try the following
export SCALAPACK_SIZE=8
export BLAS_SIZE=8
unset USE_I4FLAGS
make clean
make FC=ifort
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