AMBER Archive (2008)

Subject: Re: AMBER: problems with 10-12 potential in amber8 sander

From: Amie Demmel (
Date: Fri Feb 29 2008 - 10:23:15 CST

> Did you also change the sizes of the asol and bsol and hbcut arrays in
> parms.h? Note that you also have to change BC_PARMR and BC_PARMI in parms.h
> (see the comments) if you are planning to run in parallel.
> [It is clear that better code would make all of this stuff dynamic, so
> that array bounds were determined at run time. Until then, however, you will
> have to take care to make sure you have enough space in these arrays.]
> ...dac
Wow, okay. This has completely cleared up all of my problems. I appriecate all
the help I recieved. The problem was while the check was effectively disabled,
the parms.h file had not been correctly changed. Again Thanks!

Amie Demmel

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