Re: [AMBER] Regarding MMGBSA calculation

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Thu, 11 Feb 2016 08:22:49 -0700

I've seen this kind of error pop up on heterogeneous clusters with
Intel compilers due to the aggressive CPU-specific optimizations they
employ. If you want programs to be transferable between different
machines in such an environment you may have some luck configuring
with the '-nosse' flag. Otherwise just take Dave's advice and compile
your own local AmberTools.

-Dan

On Thu, Feb 11, 2016 at 3:45 AM, neha chaudhary
<nehachaudhary769.gmail.com> wrote:
> Hello Sir,
>
> I tried the command in server as /share/apps/amber/amber12/bin/cpptraj, Fatal
> Error: This program was not built to run in your system.
> Someone else installed the program on the server.
>
> Best Regards,
>
> *Neha*
>
> Research Scholar,
> Centre for Computational Biology and Bioinformatics,
> School of Life Sciences,
> Central University of Himachal Pradesh,
>
>
>
>
>
> On Sat, Feb 6, 2016 at 6:54 PM, David A Case <david.case.rutgers.edu> wrote:
>
>> On Sat, Feb 06, 2016, neha chaudhary wrote:
>> >
>> > I am using amber on a server, when I am runnung
>> /share/apps/amber/amber12/
>> > bin/cpptraj, Fatal Error: This program was not built to run in your
>> system.
>> > Please verify that both the operating system and the processor support
>> > Intel(R) AVX.
>>
>> Did you try any of the advice that Jason or I gave to your last email? (My
>> response is given below.) Did you install Amber yourself, or did someone
>> else
>> do it?
>>
>> ...dac
>>
>> > >
>> > > What happens if you type "/share/apps/amber/amber12/bin/cpptraj" at a
>> > > console prompt? Do the Amber test cases mostly pass?
>> > >
>> > > Related question, especially if you get failures from the previous
>> > > questions:
>> > > what OS and compiler are you using? what arguments did you give to
>> Amber's
>> > > configure script?
>> > >
>>
>> _______________________________________________
>> 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



-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Feb 11 2016 - 07:30:03 PST
Custom Search