Hi,
I'm running into an error message that doesn't mean much to me, hopefully someone can help out a little bit?
I've built NWchem 6.3 on a Cray XE using the following script:
#!/bin/bash --login
module swap PrgEnv-cray PrgEnv-gnu
module add onesided/1.5.0
module add ntk/1.5.0
export NWCHEM_TOP=/<dir>/nwchem-6.3-src.2013-05-28
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_SCALAPACK=y
export USE_64TO32=y
export LIBMPI=" "
export ARMCI_NETWORK=GEMINI
export ONESIDED_USE_UDREG=1
export FC=ftn
export _FC=gfortran
export CC=cc
export SCALAPACK="-lsci_gnu"
export HAS_BLAS=yes
export BLASOPT="-lsci_gnu"
OUTS=~/junk
export TMPDIR=.
cd $NWCHEM_TOP/src
if [ $? == 0 ]
then
date
echo "making nwchem_config"
make nwchem_config >& $OUTS/nwchem_nwchem_config.txt
date
echo "making 64_to_32"
make 64_to_32 >& $OUTS/nwchem_64_to_32.txt
date
echo "making realclean"
make realclean >& $OUTS/nwchem_realclean.txt
date
echo "making all"
make >& $OUTS/nwchem_all.txt
date
echo "done"
else
echo "Could not cd to $NWCHEM_TOP/src, exiting"
fi
When I run a test case the following error is produced:
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
Backtrace for this error:
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
#0 #0 0x0x32182CD32182CD in in _gfortrani_show_backtrace_gfortrani_show_backtrace at at backtrace.c:260
...
Could anyone give me a pointer to what the problem might be? I'm assuming that if I have requested too little memory I would get a more sensible error message. The input options I have ran fine with an earlier version of NWChem in any case.
Thanks,
Chris.
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