Difference between revisions of "User:Manoj"
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| − | (The change here | + | (The change here is replacement of "fftmpi.o" of the original VASP makefile with "fftmpiw.o") |
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Revision as of 23:23, 12 December 2012
VASP BENCHMARKING
Intel Machine ( E5-2643 @ 3.30GHz)
VASP Native FFT Library
Following library and flags were used:
MKLDIR = $(HPC_MKL_DIR)
MKLLIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
FFTLIB = -lfftw3xf
INCS = -I$(MKLDIR)/include/fftw
FFT_OBJS = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o
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 (For input file, please ask Charles Taylor or Manoj Srivastava):
| SIMD Instruction | Time(s) |
|---|---|
| sse2 | 158 |
| sse4.1 | 156 |
| sse4.2 | 155 |
| avx | 155 |
| ssse3 | 156 |
MKL FFTs (via FFTW wrappers)
Upon profiling the code, we found that the code spends most of its time in the FFT 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 is replacement of "fftmpi.o" of the original VASP makefile with "fftmpiw.o")
MKLDIR = $(HPC_MKL_DIR)
MKLLIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
INCS = -I$(MKLDIR)/include/fftw
FFTWdir=