Vasp Performance
Posted: Sat Nov 03, 2007 6:19 pm
Hi All,
I'm doing the benchmarking of VASP on a cluster of three nodes having AMD64, dual core dual processor, 2.618 with 8GB of RAM.
Vasp is already executed on an Intel high end machine using Intel compiler 9 and GOTO Blas library.
Now I've to position AMD64 system + Pathscale compiler + ATLAS library with the above intel system. Right now only serial is tried.
In both of the machines same input file is used with number of iterations 30 (NSW=30). Intel executes it 1 hour but amd is taking three hours. Why is this? Any other BLAS library?
The OUTCAR files in both of the machines are not exactly identical, but with slight difference.
I don't know the science behind VASP. So I do not understand the processing and content of output.
Anybody used pathscale compiler on AMD, for running VASP?
How was the performance?
How to optimize it?
Please help me out in optimizing performance on AMD with pathscale and ATLAS.
regards,
Sangamesh
Engineer - HPTC
I'm doing the benchmarking of VASP on a cluster of three nodes having AMD64, dual core dual processor, 2.618 with 8GB of RAM.
Vasp is already executed on an Intel high end machine using Intel compiler 9 and GOTO Blas library.
Now I've to position AMD64 system + Pathscale compiler + ATLAS library with the above intel system. Right now only serial is tried.
In both of the machines same input file is used with number of iterations 30 (NSW=30). Intel executes it 1 hour but amd is taking three hours. Why is this? Any other BLAS library?
The OUTCAR files in both of the machines are not exactly identical, but with slight difference.
I don't know the science behind VASP. So I do not understand the processing and content of output.
Anybody used pathscale compiler on AMD, for running VASP?
How was the performance?
How to optimize it?
Please help me out in optimizing performance on AMD with pathscale and ATLAS.
regards,
Sangamesh
Engineer - HPTC