Difference between revisions of "Benchmarking: VASP5.3"
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| Line 54: | Line 54: | ||
[ccfe@haswell5 vasp.5.lib]$ ls libdmy.a | [ccfe@haswell5 vasp.5.lib]$ ls libdmy.a | ||
libdmy.a | libdmy.a | ||
| + | </syntaxhighlight> | ||
| + | |||
| + | == Build VASP == | ||
| + | <syntaxhighlight> | ||
| + | # cd to the vasp directory | ||
| + | cd ../vasp.5.3.3/ | ||
| + | [ccfe@head-boston vasp.5.3.3]$ diff makefile.linux_ifc_P4 makefile | ||
| + | 62c62 | ||
| + | < FC=ifort | ||
| + | --- | ||
| + | > FC=mpiifort | ||
| + | 98,99c98,99 | ||
| + | < CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ | ||
| + | < -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \ | ||
| + | --- | ||
| + | > #CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ | ||
| + | > # -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \ | ||
| + | 101a102,106 | ||
| + | > CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ | ||
| + | > -DCACHE_SIZE=32000 -DPGF90 -Davoidalloc -DNGZhalf \ | ||
| + | > -DMPI_BLOCK=64000 -DscaLAPACK -Duse_collective -Ddo_loops –DMKL_ILP64 | ||
| + | > | ||
| + | > | ||
| + | 108c113,114 | ||
| + | < FFLAGS = -FR -names lowercase -assume byterecl | ||
| + | --- | ||
| + | > #FFLAGS = -FR -names lowercase -assume byterecl | ||
| + | > FFFLAGS = -FR -names lowercase -assume byterecl -I$(MKLROOT)/include/ | ||
| + | 140a147,151 | ||
| + | > #MKL_PATH=$(MKLROOT)/lib/intel64 | ||
| + | > | ||
| + | > #MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/ | ||
| + | > | ||
| + | > MKLROOT=/cm/shared/apps/intel/composer_xe/2013_sp1.3.174/mkl | ||
| + | 141a153,155 | ||
| + | > MKL_FFTW_PATH=$(MKL_PATH)/interfaces/fftw3xf | ||
| + | > BLAS= -mkl=cluster | ||
| + | > LAPACK= -mkl=cluster | ||
| + | 143d156 | ||
| + | < MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/ | ||
| + | 149c162 | ||
| + | < BLAS= -lguide -mkl | ||
| + | --- | ||
| + | > #BLAS= -lguide -mkl | ||
| + | 158c171 | ||
| + | < LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a | ||
| + | --- | ||
| + | > #LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a | ||
| + | 182c195,197 | ||
| + | < FFT3D = fft3dfurth.o fft3dlib.o | ||
| + | --- | ||
| + | > #FFT3D = fft3dfurth.o fft3dlib.o | ||
| + | > FFT3D= fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a | ||
| + | > INCS = -I$(MKLROOT)/include/fftw | ||
| + | 236a252,253 | ||
| + | > SCA=$(MKL_PATH)/libmkl_scalapack_ilp64.a $(MKL_PATH)/libmkl_intelmpi_ilp64.a | ||
| + | > | ||
</syntaxhighlight> | </syntaxhighlight> | ||
Replace -lguide with -liomp5 | Replace -lguide with -liomp5 | ||
Revision as of 14:27, 14 October 2014
VASP 5.3
- Download from http://www.vasp.at
- Note: not publicly available. Its a licensed product.
Standard Build
Compilation
In the source directory you will find two tar files. Untar both of them.
vasp.X.tar.gz
vasp.X.lib.tar.gz
In each directory copy one of the makefiles to 'makefile' and change the compilers to the ones. (ifc -> ifort)
cd vasp.5.3
cp makefile.linux_ifc_P4 makefile
make
cd vasp.5.lib
cp makefile.linux_ifc_P4 makefile
make
Intel Compilation
Build FFTW wrapper library for Intel MKL
- Build the libfftw3xf_intel.a lib
[root@head-boston ~]# cd /cm/shared/apps/intel/composer_xe/2013_sp1.3.174/mkl/interfaces/fftw3xf
[root@head-boston fftw3xf]# make libintel64 compiler=intel
make -f makefile lib _IA=intel64
...
[root@head-boston fftw3xf]# ls
fftw3xf.lst libfftw3xf_intel.a makefile wrappersBuild libdmy.a
- Unpack the vasp.5.lib.tar.gz file
[ccfe@haswell5 vasp.5.lib]$ pwd
/home/ccfe/vasp/vasp.5.lib
[ccfe@haswell5 vasp.5.lib]$ cp makefile.linux_ifc_P4 makefile
[ccfe@haswell5 vasp.5.lib]$ vi makefile
[ccfe@haswell5 vasp.5.lib]$ diff makefile.linux_ifc_P4 makefile
19c19
< FC=ifc
---
> FC=ifort
[ccfe@haswell5 vasp.5.lib]$ make -f makefile
[ccfe@haswell5 vasp.5.lib]$ ls libdmy.a
libdmy.aBuild VASP
# cd to the vasp directory
cd ../vasp.5.3.3/
[ccfe@head-boston vasp.5.3.3]$ diff makefile.linux_ifc_P4 makefile
62c62
< FC=ifort
---
> FC=mpiifort
98,99c98,99
< CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
< -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
---
> #CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
> # -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
101a102,106
> CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
> -DCACHE_SIZE=32000 -DPGF90 -Davoidalloc -DNGZhalf \
> -DMPI_BLOCK=64000 -DscaLAPACK -Duse_collective -Ddo_loops –DMKL_ILP64
>
>
108c113,114
< FFLAGS = -FR -names lowercase -assume byterecl
---
> #FFLAGS = -FR -names lowercase -assume byterecl
> FFFLAGS = -FR -names lowercase -assume byterecl -I$(MKLROOT)/include/
140a147,151
> #MKL_PATH=$(MKLROOT)/lib/intel64
>
> #MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/
>
> MKLROOT=/cm/shared/apps/intel/composer_xe/2013_sp1.3.174/mkl
141a153,155
> MKL_FFTW_PATH=$(MKL_PATH)/interfaces/fftw3xf
> BLAS= -mkl=cluster
> LAPACK= -mkl=cluster
143d156
< MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/
149c162
< BLAS= -lguide -mkl
---
> #BLAS= -lguide -mkl
158c171
< LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a
---
> #LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a
182c195,197
< FFT3D = fft3dfurth.o fft3dlib.o
---
> #FFT3D = fft3dfurth.o fft3dlib.o
> FFT3D= fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a
> INCS = -I$(MKLROOT)/include/fftw
236a252,253
> SCA=$(MKL_PATH)/libmkl_scalapack_ilp64.a $(MKL_PATH)/libmkl_intelmpi_ilp64.a
>Replace -lguide with -liomp5