On Thu, Dec 13, 2007, Ilyas Yildirim wrote:
>
> I have a general question regarding the parameters used in the source
> code. This is regarding AMBER9 source code. In mix_frcti subroutine, there
> are some parameters defined, such as ecopy and ener. How can I check out
> the source code to understand what they are corresponding to? I am trying
> to understand how sander is working, starting from the input file, and I
> am getting confused all the time. In some place of the program, ecopy and
> ener arrays are calculated, but I cant find it. Thanks in advance.
"ecopy" is purely a local array (defined in runmd.f) that will hold the
energies from the other processor: that is, if masterrank = 0 ( corresponds
to lambda=0) then ecopy will hold the lambda=1 energies received from
masterrank=1. Conversely, if masterrank=1, ecopy will hold the energies
computed by masterrank=0.
"ener" is computed in force.f, and passed as the 7th argument in "call
force..." back to runmd.f.
Look at the comments around line 890 of force.f: these document what is stored
in the various members of ene() and ener() arrays. There is some ugly,
historical stuff in there, such as the fact that ener(1) in force.f
corresponds to ener(23) in runmd.f, but you should be able to plow through it.
...hope this helps...dac
Received on Sun Dec 16 2007 - 06:07:23 PST
