AMBER Archive (2006)

Subject: RE: AMBER: Replica exchange with Amber9

From: Atsutoshi Okabe (okabe_at_cherry.bio.titech.ac.jp)
Date: Mon Jul 17 2006 - 03:20:25 CDT

Dear Adrian,

I'm running on AMD Opteron(64bit). Do the system affect this problem?

I tried changing ntf to 1. Then I've got the following error message and
stopped the run.

Exiting runmd after getting initial energies for REMD 114 Exiting runmd
after getting initial energies for REMD 113

[67] Abort: [tgg073186:67] Got completion with error,
code=VAPI_RETRY_EXC_ERR, vendor code=81 at line 1915 in file viacheck.c

Could you solve this problem after changing ntf to 1(SHAKE is not used)?

Atsutoshi

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Adrian Roitberg
Sent: Friday, July 14, 2006 10:00 PM
To: amber_at_scripps.edu
Subject: Re: AMBER: Replica exchange with Amber9

>
> Why did I get the error message and stop calculation only when I used
> Amber9?
>

>
>
> I set REM.in.000 file the following.
>
> &cntrl
>
> ntx=5, irest=1,
>
> ntf=2, ntc=2,
>
> ntt=1,
>
> ntb=0, igb=2, saltcon=0.2, gbsa=1,
>
> cut=15.0,
>
> tempi=270, temp0=270,
>
> dt=0.002, nstlim=200,
>
> ntpr=100,ntwx=100,ntwr=100,
>
> numexchg=2250,
>

What architecture are you using to run this on ?

Pls try changing ntf to 1 and let me know if it now works. We have found
the same thing and are looking into the problem.

adrian 

-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu
============================================================================

To announce that there must be no criticism of the president,
or that we are to stand by the president right or wrong,
is not only unpatriotic and servile, but is morally treasonable
to the American public."
   --  Theodore Roosevelt

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu