prototype of the multilevel summation method for dispersion interactions
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Everything necessary to run the prototype can be done via the Makefile In order to compile the code there are two options: make and make noforce
make: after each time step, the output of the forces are written into a file, overwriting the previous time step.
I/O operation are especially costly, and increase the time spent in
the part of the code that also contains the integrator etc.
To avoid I/O operations, compile with make noforce
For the intel compiler some optimization flags can be added: make intel and make noforce_intel
To run the program: ./msm_disp
The and its corresponding are located in ./input
The necessary MLS parameters have to be provided through the . Some example config files are in this folder.
HOWEVER, it is recommended to use the default options provided in the Makefile: make run and make run500 and make run32 and make run256 and make run_sh
make run500 1000 time steps 500-particle system
make run 1000 time steps 4,000-particle system
make run32 1000 time steps 32,000-particle system
make run256 1000 time steps for a 265,000-particle system
make run_sh compiles the code and runs a shell script that creates a plot.txt containing the potential energies (total, local, grid_based, and self-interaction), and the force error for different cutoffs.