AMBER Archive (2003)

Subject: Re: mm_gbsa: Unit 5 Error on OPEN: sander_com.in

From: Michael Ford (mford_at_ccrc.uga.edu)
Date: Tue Jan 14 2003 - 11:34:33 CST

It sounds like you have an mpi problem (parallel processing) as opposed to an
mmpbsa problem per se. I actually have a version of mmpbsa that I've modified
for use with mpi. (Basically it sets the number of processors to 1 within the
script) I will send this if you want.

Mike Ford

William Wei wrote:

> Hi all, while I ran my mm_gbsa script, it gave me the following message:
>
> Unit 5 Error on OPEN: sander_com.in
> [0] MPI Abort by user Aborting program !
> [0] Aborting program!
>
> I saw the file (sander_com.in) generated by mm_gbsa script. Did anybody meet
> this message before? Thank you for any suggestion.
>
> With my best wishes,
>
> William
>
> -------------------------
> William Wei
> Faculty of Pharmacy
> 19 Russell Street
> Toronto, ON. M5S 2S2
> Tel: 1-416-946-8469
> Fax: 1-416-978-8511
> Email: william_at_phm.utoronto.ca
> william.wei_at_utoronto.ca