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Electron poor materials research group

Electron poor materials research group. Group meeting Oct. 7, 2010 Theory - Parallel Computation. RUNNING VASP PARALLEL. VASP parallel is called vasp_p.x to run type: mpiexec -n 3 vasp_p.x 3 here represents that we want to run on 3 nodes.

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Electron poor materials research group

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  1. Electron poor materials research group Group meeting Oct. 7, 2010 Theory - Parallel Computation

  2. RUNNING VASP PARALLEL • VASP parallel is called vasp_p.x • to run type: mpiexec -n 3 vasp_p.x • 3 here represents that we want to run on 3 nodes. • to run on Saguaro you must have a shell script setup that is fed into the fulton queue via: qsub shellscript.sh • watch the queue via: watch qstat

  3. INSTALLATION-OPENMPI • INSTALL - OPENMPI • mkdir /usr/openmpi/ • ./configure --prefix=/usr/openmpi/ -F77=ifort -FC=ifort LIBS=/opt/intel/Compiler/11.1/072/bin/intel64/ifort - make all install

  4. INSTALLATION-VASP • INSTALL - VASP • (as root) yum install lapack lapack-devel • (as root) yum install blas blas-devel • Link to blas/lapack libraries • link to ifort compiled vasp libraries • FC=mpif90 • (In ~/.bash_profile) insert:LD_LIBRARY_PATH=$PATH(ifort and ompi libraries here) • (In ~/.bash_profile) export LD_LIBRARY_PATH • (in vasp src directory) make

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