geom cart set: too few centers (examples/qmd/3carbo)

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Posts 5
1:04:29 AM PDT - Wed, May 7th 2014
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://www.nwchem-sw.org/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

Forum Vet
Threads 3
Posts 880
11:20:50 AM PDT - Wed, May 7th 2014
Martin
Please apply the following patch

http://www.nwchem-sw.org/images/Qmd.patch.gz

Steps needed
1) cd $NWCHEM_TOP/src
2) wget http://www.nwchem-sw.org/images/Qmd.patch.gz
3) gzip -d Qmd.patch
4) patch -p0 < Qmd.patch
5) cd qmd
6) recompile
7) cd ..
8) relink

Clicked A Few Times
Threads 3
Posts 5
1:22:05 AM PDT - Fri, May 23rd 2014
The patch works. Thanks!


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