Hello,
I am experiencing an error when running examples/qmd/3carbo : "geom_cart_set: too few centers ". The error only seems to happen when running nwchem with MPI, single process nwchem does not produce it. I have nwchem-6.3.revision2-src.2013-10-17 compiled with Intel compiler 13.1.3. I, I tried compiling with both OpenMPI and IntelMPI. Other examples supplied with NWChem seems to run fine.
The machine is a Bull Linux cluster with 64-bit Intel Sandy bridge and infiniband.
Output :
Final RHF results
------------------
Total SCF energy = -581.002668400542
One-electron energy = -2053.848913444867
Two-electron energy = 844.430145650846
Nuclear repulsion energy = 628.416099393479
Time for solution = 3.6s
geom_cart_set: too few centers 0 geometry
Failed to initialize geom 0
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
1:Failed to initialize geom:Received an Error in Communication
application called MPI_Abort(comm=0x84000000, -1) - process 1
NWChem compilation script :
module add PrgEnv-intel
export NWCHEM_TOP=/home/sta545/nwchem/nwchem-6.3.revision2-src.2013-10-17
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export FC=ifort
export CC=icc
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LIB="/opt/intel/impi/4.1.1.036/intel64/lib"
export MPI_INCLUDE="/opt/intel/impi/4.1.1.036/intel64/include"
export LIBMPI="-I/opt/intel/impi/4.1.1.036/intel64/include -L/opt/intel/impi/4.1.1.036/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /opt/intel/impi/4.1.1.036/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/4.1 -lmpigf -lmpi -lmpigi -ldl -lrt -lpthread"
cd $NWCHEM_TOP/src
make clean
make nwchem_config
make >& make.log
make stubs.o
Thank you.
Best regards,
Martin Stachon
Junior researcher
IT4Innovations
|