Why the unilization ratio of CPU is more than 100% in the running process of nwchem?

Clicked A Few Times	2:39:08 AM PDT - Mon, May 19th 2014 Hi, I am a new user of nwchem. I had compiled nwchem6.3 by using of intel compiler and mkl math library?composer_xe_2013_sp1.2.144?and openmpi-1.6.5? Butin the running process of nwchem, the unilization ratio of CPU is more than 100% (Some is up to 300%, resulting in the node nearly collapse? Why? Please help me! Thank you!

Forum Vet	4:16:59 PM PDT - Mon, May 19th 2014 Gvtheen The CPU utilization of NWChem can occasionally be higher of 100% on some platforms, but never higher than 200%. Since you are observing a value of 300%, I think that are some issues in your NWChem installation. What is the option you used to link NWChem with MKL? Did you set the number of threads (both for MKL and OpenMP) to 1? (e.g. OMP_NUM_THREADS=1 MKL_NUM_THREADS=1)

Clicked A Few Times	11:01:56 PM PDT - Mon, May 19th 2014 Hi, Edoapra Thank you for your kind helps! I had set environmental variables ( OMP_NUM_THREADS=1 MKL_NUM_THREADS=1) in PBS running script. However, the running cpu cores are still more than the setting CPU cores! PBS script is presented as follows: /bin/bash PBS -N nwchem PBS -l nodes=1:ppn=16 PBS -q new export MKL_NUM_THREADS=1 export OMP_NUM_THREADS=1 project_name=C6H6.nw cd $PBS_O_WORKDIR export LD_LIBRARY_PATH=/public/program/intel/12.1/composer_xe_2011_sp1.11.339/mkl/lib/intel64:/public/program/mpi/openmpi/1.6.2/lib$LD_LIBRARY_PATH ulimit -s unlimited NSLOTS=`cat ${PBS_NODEFILE} | wc -l` NWCHEM_PATH=/public/program/nwchem-6.1-s/bin/LINUX64 OPENMPI_PATH=/public/program/mpi/mpich2-1.5/bin OPENMPI_PATH=/public/program/mpi/openmpi/1.6.5-intel2013/bin OUTDIR=/tmp/$USER/$PBS_JOBID.$PBS_JOBNAME mkdir -p $OUTDIR cp -rf ${PBS_O_WORKDIR}/* ${OUTDIR}/ cd $OUTDIR time ${OPENMPI_PATH}/mpirun --mca btl tcp,self --bind-to-core -hostfile $PBS_NODEFILE -np $NSLOTS ${NWCHEM_PATH}/nwchem ${project_name} > ${project_name}.out cp -rf ${OUTDIR}/* ${PBS_O_WORKDIR}/ rm -rf $OUTDIR Thank you again!

Forum Vet	9:51:49 AM PDT - Tue, May 20th 2014 What happens if you set ppn=8 ?

Clicked A Few Times	12:15:50 AM PDT - Wed, May 21st 2014 Hi, Edoapra Thank you for your kind helps! All of them are OK!

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