AMBER Archive (2006)

Subject: RE: AMBER: Replica exchange with Amber9

From: Atsutoshi Okabe (
Date: Wed Jul 19 2006 - 11:22:49 CDT

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 ============================================================================

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

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