ap-hynninen / gse Goto Github PK

How to build
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make [CUDA=off] [FFTW=off]

Option CUDA=off switches off CUDA support and FFTW=off switches off FFTW support.

To cleanup do:

make clean

Requirements
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C++ compiler
FFTW library (optional)
CUDA 5.0+ (optional, for SPME calculations)

How to run
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Usage: cpu_gse -r r -L L -M M -sigma sigma -order order -seed seed

Where:
r     = distance between pair of charges
L     = box side length
M     = number of grid points per side length
sigma = Gaussian width
order = SPME order, 4, 6, or 8.
seed  = random number seed

For example
./cpu_gse -r 1.0 -L 20 -M 20 -sigma 2.121320344