RE: AMBER: Replica exchange with Amber9

From: Atsutoshi Okabe <>
Date: Thu, 20 Jul 2006 01:22:49 +0900

Dear Adrian,

Thank you for your response.
I'm running on AMD Opteron(64bit). Does the system affect this problem?

I tried changing ntf to 1. But 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)?


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

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

> I set 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.


                            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
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Received on Sun Jul 23 2006 - 06:07:04 PDT
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