[gmx-developers] energy calculation

Vibin R vinu at btc.iitb.ac.in
Sat Mar 9 06:47:35 CET 2002

Dear Sir,

 Sorry to bother you again. I tried to include the file innerc.c with 
calc_energy.c in the directory gmxlib. But there seems to be certain
routines in innerc.c that are not there in the library (the gmxlib
directory). What exactly is meant by the gromacs library and how to link
the wrapper with that library. 


> ---------- Forwarded message ----------
> Date: Fri, 08 Mar 2002 12:31:56 +0530
> From: Erik Lindahl <lindahl at stanford.edu>
> To: Vibin R <vinu at btc.iitb.ac.in>
> Cc: gmx-developers at gromacs.org
> Subject: Re: [gmx-developers] energy calculation
> Vibin R wrote:
> >Dear Sir,
> >
> >   I have been trying to figure out the routine mcinl1100 in the gromacs
> >package, version 3.1  Could you be kind to let me know in which code
> >this loop is situated. I have searched almost all the relevant codes. 
> >
> >Sincerely
> >Vibin R.
> >
> >
> Hi Vibin,
> The source code for all the innerloops is *generated* at compile time, 
> to make it possible to optimize the loops for the architecture you are 
> compiling on. This way it is also possible to construct the loops in 
> fortran if you have a fortran compiler.
> If you want to have a look at the source you can go to gmxlib and type 
> "make innerc.c" after you have configured the package. This will make 
> the (huge) file innerc.c with the C language versions of the loops.
> To use the loops, just link with the gromacs library. It is not trivial 
> to just copy the source code for a single loop since it might need 
> external datatypes (e.g. table lookup data for software inverse square 
> root calculations).
> Cheers,
> Erik


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