From NWChem
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Just Got Here
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| 2:58:32 AM PDT - Fri, Jun 10th 2016 |
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Hi all,
I'm trying to install NWChem 6.6 on IBM Power7 machine running SuSE Linux 11.3
While the compilation both with GNU or IBM compilers is OK. I'm observing a strange behaviour when running the code. Namely, with GNU compilers everything seems OK but when I try to run N2 scf geometry optimization test job with IBM version I get no convergence.
------------------------------------------------------------------------
scf optimize failed 0
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current input line :
10: task scf optimize
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This type of error is most commonly associated with calculations not reaching convergence criteria
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If I run the very same job as single point calculation everything seems OK with both version (I got the same result).
So I suspect gradient code to be compiled wrong with IBM xlf compiler, but of course I may be wrong.
Here are the settings I used during compilation:
export NWCHEM_TOP=$PWD
export NWCHEM_TARGET=LINUX64
export OBJECT_MODE=64
export USE_MPI=y
export NWCHEM_MODULES="cphf gradients driver vib property hessian"
export MPI_LOC=/gpfs/home/utils/LINUX/mpich/mpich-3.1.3/
export MPI_LIB="$MPI_LOC/lib -lmpifort -Wl,-rpath -Wl,$MPI_LOC/lib -lmpi"
export MPI_INCLUDE=$MPI_LOC/include
export USE_INTERNALBLAS=y
cd $NWCHEM_TOP/src
make nwchem_config
make FC=xlf
Thanks,
Lukas
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