As previously stated (many, many, times)
Hi
LINMIN failure is not an error, and it only means that the line search could not find any lower point on the surface.
Best Regards
Elvis
James Kress Ph.D., President
The KressWorks® Institute
An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation
“ENGINEERING THE CURE” ©
(248) 573-5499
Learn More and Donate At:
Website: http://www.kressworks.org
Confidentiality Notice | This e-mail message, including any attachments, is for the sole use of the intended recipient(s) and may contain confidential or proprietary information. Any unauthorized review, use, disclosure or distribution is prohibited. If you are not the intended recipient, immediately contact the sender by reply e-mail and destroy all copies of the original message.
-----Original Message-----
From: Sharif Nada <s.nada.uq.edu.au>
Sent: Friday, July 10, 2020 5:40 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] REPEATED LINMIN FAILURE
Hello,
If you are able to provide your input file that may help.
Sharif
On 10/7/20, 9:24 pm, "Akshay Prabhakant" <akshayresearch16.gmail.com> wrote:
Hello to the Amber community,
I have observed that during minimisation, on using pmemd.cuda I might get
the REPEATED LINMIN FAILURE error, which basically signals shooting up of
some energy(might be bond, or vanderWaal's or any other). But on running
the exact same mdin-input file, using sander, that error seems to get
solved.
My question is why is it so, has it got to do something with the way in
which both the modules are written?If not, could somebody please provide an
explanation?
Thanking you in advance,
Akshay Prabhakant.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jul 10 2020 - 15:30:03 PDT
