GitHub - ap-hynninen/GSE: Gaussian Split Ewald and other non-PME electrostatics methods

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Gaussian Split Ewald and other non-PME electrostatics methods

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Name		Name	Last commit message	Last commit date
Latest commit History 10 Commits
cuda		cuda
data		data
octave		octave
.gitignore		.gitignore
CpuConvolution.cpp		CpuConvolution.cpp
CpuConvolution.h		CpuConvolution.h
CpuEwaldDirect.cpp		CpuEwaldDirect.cpp
CpuEwaldDirect.h		CpuEwaldDirect.h
CpuEwaldRecip.cpp		CpuEwaldRecip.cpp
CpuEwaldRecip.h		CpuEwaldRecip.h
CpuFFTSolver.cpp		CpuFFTSolver.cpp
CpuFFTSolver.h		CpuFFTSolver.h
CpuGSE.cpp		CpuGSE.cpp
CpuGSE.h		CpuGSE.h
CpuGSEk.cpp		CpuGSEk.cpp
CpuGSEk.h		CpuGSEk.h
CpuGSEr.cpp		CpuGSEr.cpp
CpuGSEr.h		CpuGSEr.h
CpuGSEu.cpp		CpuGSEu.cpp
CpuGSEu.h		CpuGSEu.h
CpuGaussCharge.cpp		CpuGaussCharge.cpp
CpuGaussCharge.h		CpuGaussCharge.h
CpuGreensFunc.h		CpuGreensFunc.h
CpuGreensFuncG2.cpp		CpuGreensFuncG2.cpp
CpuGreensFuncG2.h		CpuGreensFuncG2.h
CpuGreensFuncGSE.cpp		CpuGreensFuncGSE.cpp
CpuGreensFuncGSE.h		CpuGreensFuncGSE.h
CpuGrid.h		CpuGrid.h
CpuLES.cpp		CpuLES.cpp
CpuLES.h		CpuLES.h
CpuMultiGridSolver.cpp		CpuMultiGridSolver.cpp
CpuMultiGridSolver.h		CpuMultiGridSolver.h
CudaConvolution.cu		CudaConvolution.cu
CudaConvolution.h		CudaConvolution.h
CudaGaussCharge.cu		CudaGaussCharge.cu
CudaGaussCharge.h		CudaGaussCharge.h
CudaGrid.h		CudaGrid.h
Grid.h		Grid.h
LICENSE		LICENSE
Makefile		Makefile
README		README
TypesGSE.h		TypesGSE.h
cpu_gse.cpp		cpu_gse.cpp
gpu_conv.cu		gpu_conv.cu
gpu_gauss.cu		gpu_gauss.cu
gpu_gse.cu		gpu_gse.cu
gpu_gse.h		gpu_gse.h

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How to build
-------------

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

How to run
-----------
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