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module purge
module load intel-mpi/4.0.0.027
module load intel-tools-11/11.1.072
module load fftw/3.2.2-intel
cd /sw/VASP/5.4.1/intel-serial
cp arch/makefile.include.linux_intel_serial makefile.include
vi makefile.include
Add this: MKLROOT=/sw/sdev/intel/Compiler/11.1/072/mkl
make
This will build the standard, gamma-only, and non-collinear version
of VASP one after the other.
Patch
=====
module load vasp/5.4.1vasp-intel-serial
cd /sw/VASP/5.4.1/intel-serial
gunzip the patch
e.g gunzip patch.5.4.1.03082016.gz
patch -p0 < patch.5.4.1.14032016
patch -p0 <patch.5.4.1.03082016
Special Patch (for Tim):
Replace the files in src by the updated ones from patch_vasp.5.4.1.05Feb16.tgz (including the newly created file tim_parameters.F) and replace/modify also the "hidden" file .objects so as to contain the item tim_parameters.o right after subdft3.o. |
VASP 5.4.4
Note: Awoonga is a different HPC managed by QRIS. Awoonga has been replaced by a newer HPC called Tinaroo. Information as of 18/01/23; Tinaroo is soon to be replaced by a newer HPC called Bunya. Bunya will have VASP 6. VASP 5.4.4 will not be available on Bunya. View FAQ Qs38 for details on Awoonga: FAQ - Griffith HPC Cluster#GriffithHPCCluster-Qs38%3AHowdoIgetstartedontheawoongacluster
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awoonga node only
module load mkl/2017.3
module load intel/2017.4
module load lapack/3.6.0
cp arch/makefile.include.linux_intel_serial makefile.include
vi makefile.include
Add this:
MKLROOT=/opt/intel/composer_xe_2017.4/mkl
make 2>&1 | tee makeLog.txt
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Sample PBS script
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#!/bin/bash
#PBS -N vaspstd
#PBS -m abe
#PBS -M YourEmail@griffithuni.edu.au
#PBS -l select=1:ncpus=1:mem=18gb,walltime=96:00:00
module load vasp/vasp541-gnu-openmpi
alias node only
module load mkl/2017.3
module load intel/2017.4
module load lapack/3.6.0
cp arch/makefile.include.linux_intel_serial makefile.include
vi makefile.include
Add this:
MKLROOT=/opt/intel/composer_xe_2017.4/mkl
make 2>&1 | tee makeLog.txt
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Sample PBS script
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#!/bin/bash
#PBS -q workq
#PBS -m bea
#PBS -M email@griffithuni.edu.au
#PBS -N VaspTest
#PBS -l select=1:ncpus=4:mpiprocs=4:mem=35gb,walltime=4:00:00
## load vasp module to setup env variables to run vasp
cd $PBS_O_WORKDIR
module load vasp/vasp541-gnu-openmpi
## get the number of allocated cpu cores
export nprocs=`cat $PBS_NODEFILE | wc -l`
## run vasp in parallel over $nprocs processors
###alias vasp="vasp_std"
cdmpiexec $PBS_O_WORKDIR
vasp_std;vasp_std < /dev/null > vasp.debug;
echo "Done with job" |
Another Sample PBS Script
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