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VASP requires that the BLAS package is installed on the computer.
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module load 5.4.4.vasp-mpi-intel
OR
module load 5.4.4.vasp-serial-intel |
VASP-gnu
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vasp/vasp541-gnu-openmpi
To use vasp on the cluster, one needs to be in the unix group named "vasp". Please contact the HPC admin to request this.
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VASP-gnu
Not installed currently
VASP-gnu Install Directory
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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/5.2.12/vasp.5.2mpi-intel cp makefile.linux_ifc_P4 Makefile comment out the following in Makefile: |
Item # | Pre Change | Post Change | ||||||
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1 | - | FC=mpiifort | ||||||
2 | - |
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3 | - |
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4 | - |
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5 | - |
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6 | - |
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7 | - |
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8 | - |
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diff Makefile makefile.linux_ifc_P4 53c53 < FC=mpiifort --- > FC=ifc 126,128d125 < #####BLAS=-L/sw/sdev/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl -lpthread < ##BLAS=-L/sw/sdev/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl -lpthread < BLAS=-L/sw/sdev/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl_lapack -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread 133c130 < ##BLAS= /opt/libs/libgoto/libgoto.so --- > BLAS= /opt/libs/libgoto/libgoto.so 136c133 < ##LAPACK= ../vasp.5.lib/lapack_double.o --- > LAPACK= ../vasp.5.lib/lapack_double.o 139c136 < LAPACK= -lmkl_lapack --- > #LAPACK= -lmkl_lapack 143,144c140,141 < LIB = -L../vasp.5.lib-intel -ldmy \ < ../vasp.5.lib-intel/linpack_double.o $(LAPACK) \ --- > LIB = -L../vasp.5.lib -ldmy \ > ../vasp.5.lib/linpack_double.o $(LAPACK) \ 175,177c172,173 < ##FC=mpif77 < FC=mpiifort < FCL=$(FC) --- > #FC=mpif77 > #FCL=$(FC) 194,197c190,193 < CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ < -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ < -DMPI_BLOCK=8000 < # -DRPROMU_DGEMV -DRACCMU_DGEMV --- > #CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ > # -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ > # -DMPI_BLOCK=8000 > ## -DRPROMU_DGEMV -DRACCMU_DGEMV 216,218c212,214 < LIB = -L../vasp.5.lib-mpi-intel -ldmy \ < ../vasp.5.lib-mpi-intel/linpack_double.o $(LAPACK) \ < $(SCA) $(BLAS) --- > #LIB = -L../vasp.5.lib -ldmy \ > # ../vasp.5.lib/linpack_double.o $(LAPACK) \ > # $(SCA) $(BLAS) 221c217 < FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o --- > #FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o |
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module purge module load intel-cc-11/11.1.072 module load fftw/3.2.2-intel module load intel-cmkl-11/11.1.072 module load intel-tools-11/11.1.072 module load fftw/3.3-alpha-intel module unload intel-mpi/4.0.0.027 module list Currently Loaded Modulefiles: 1) intel-cc-11/11.1.072 2) intel-fc-11/11.1.072 3) intel-cmkl-11/11.1.072 4) intel-tools-11/11.1.072 5) fftw/3.3-alpha-intel cd /sw/VASP/5.2.12 tar -zxvf /data1/vasp.5.2.12.tar.gz mv vasp.5.2 vasp.5.2-intel cd /sw/VASP/5.2.12/vasp.5.2-intel cp makefile.linux_ifc_P4 Makefile >>>>>>> diff Makefile makefile.linux_ifc_P4 53c53 < FC=ifort --- > FC=ifc 126d125 < BLAS=-L/sw/sdev/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl_lapack -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread 131c130 < #BLAS= /opt/libs/libgoto/libgoto.so --- > BLAS= /opt/libs/libgoto/libgoto.so 134c133 < LAPACK= ../vasp.5.lib-intel/lapack_double.o --- > LAPACK= ../vasp.5.lib/lapack_double.o 141,142c140,141 < LIB = -L../vasp.5.lib-intel -ldmy \ < ../vasp.5.lib-intel/linpack_double.o $(LAPACK) \ --- > LIB = -L../vasp.5.lib -ldmy \ > ../vasp.5.lib/linpack_double.o $(LAPACK) \ >>>>>>>>> make 2>&1 |tee make_vasp52_serial_intel.txt |
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VASP-5.4.1
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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
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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.txt03082016 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 -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"
mpiexec vasp_std < /dev/null > vasp.debug;
echo "Done with job" |
Another Sample PBS Script
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#!/bin/bash
#PBS -m abe
#PBS -M EMAIL@griffith.edu.au
#PBS -N WestPap
#PBS -q workq
#PBS -l select=1:ncpus=1:mem=5gb,walltime=4:00:00
cd $PBS_O_WORKDIR
module load vasp/vasp541-gnu-openmpi
echo "Starting job"
vasp_std < /dev/null > vasp.debug
echo "Done with Job"
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