I have successfully compiled NWChem 6.3 on our cluster with Qlogic infiniband using ARMCI_NETWORK=OPENIB. However, SCF calculations never converge, they tend towards converging, but then at some point they go haywire. Re-compiling with ARMCI_NETWORK=SOCKETS solves the problem (but of course, the calculations are now slower). My build environment is as follows:
setenv ARMCI_NETWORK OPENIB
setenv IB_INCLUDE /opt/ofed/1.5.4.1/include
setenv IB_HOME /opt/ofed/1.5.4.1
setenv IB_LIB /opt/ofed/1.5.4.1/lib64/
setenv NWCHEM_TOP /home/cperry/codes/nwcheminst/nwchem-6.3
setenv NWCHEM_MODULES "qm"
setenv LARGE_FILES TRUE
setenv USE_NOFSCHECK TRUE
setenv LIB_DEFINES -DDFLT_TOT_MEM=259913728
setenv NWCHEM_TARGET LINUX64
setenv MPI_LOC /opt/openmpi
setenv MPI_INCLUDE $MPI_LOC/include
setenv MPI_LIB $MPI_LOC/lib
setenv MPI_BIN $MPI_LOC/bin
setenv USE_MPI y
setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi -ldat -lrt -lnsl -lutil -lm -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl -L/opt/ofed/1.5.4.1/lib64 -libverbs "
setenv MKLROOT /home/cperry/intel/composer_xe_2013.1.117/mkl/lib/intel64
setenv BLASOPT " -Wl,--start-group $MKLROOT/libmkl_intel_ilp64.a $MKLROOT/libmkl_sequential.a $MKLROOT/libmkl_core.a -Wl,--end-group -lpthread -lm"
rm -rf $NWCHEM_TOP
tar -zxvf Nwchem-6.3-src.2013-05-17.tar.gz
mv nwchem-6.3-src.2013-05-17 nwchem-6.3
cd $NWCHEM_TOP/src
make FC=ifort nwchem_config
make F70=ifort F90=ifort CC=icc CXX=icpc FC=ifort
Any advice on this issue would be much appreciated.
Kind regards
Chris
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