Difference between revisions of "User:Manoj"

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<source lang=make>
 
<source lang=make>
 
MKLDIR    = $(HPC_MKL_DIR)
 
MKLDIR    = $(HPC_MKL_DIR)
 
 
MKLLIBS  = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
 
MKLLIBS  = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
 
 
FFTW = Internal VASP FFTs
 
FFTW = Internal VASP FFTs
 
 
FFLAGS =  -free -names lowercase -assume byterecl
 
FFLAGS =  -free -names lowercase -assume byterecl
 
 
OFLAG  = -O2 -xsse2 -unroll-aggressive -warn general
 
OFLAG  = -O2 -xsse2 -unroll-aggressive -warn general
 
</source>
 
</source>

Revision as of 00:12, 8 December 2012

VASP BENCHMARKING

Intel Machine ( E5-2643 @ 3.30GHz)

Following library and flags were used:

MKLDIR    = $(HPC_MKL_DIR)
MKLLIBS   = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
FFTW = Internal VASP FFTs
FFLAGS =  -free -names lowercase -assume byterecl
OFLAG  = -O2 -xsse2 -unroll-aggressive -warn general

As a first check, SIMD were changed and following is the result for MgMOS (input files can be found in the VASP):

Upon profiling the code, we found that the code spends most of its time in the FFTW libraries, so the next step is to change FFTW libraries. Following changes were made: FFT_OBJS = fftmpi_map.o fftmpiw.o fftw3d.o fft3dlib.o (The change here from original VASP makefile is inclusion of fftmpiw.o, which was not included before. It was fftmpi.o that was in the VASP FFT and was being called and we changed that) MKLDIR = $(HPC_MKL_DIR) MKLLIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core INCS = -I$(MKLDIR)/include/fftw FFTWdir=
SIMD Instruction Time(s)
sse2 158
sse4.1 156
sse4.2 155
avx 155
ssse3 156