Re: [AMBER] Temperature rises to 4000K during NVT equilibration

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Wed, 21 May 2014 12:51:13 -0600

Do the test cases pass on the machine where you see the abnormal behavior?

-Dan

On Wed, May 21, 2014 at 12:14 PM, Indrajit Deb <biky2004indra.gmail.com> wrote:
> Hi Jason,
>
> Actually all updates were applied. We said "yes" here and after applying
> all updates we did "make install" to compile in serial and parallel. Here
> we pasted this information because Daniel Roe asked that whether all the 21
> updates were applied or not.
>
>
>
>
>
> ---------------------------------------------------------------------
> Indrajit Deb
> Kolkata, India.
> Mob: +919239202278
>
>
> On Wed, May 21, 2014 at 9:10 PM, Jason Swails <jason.swails.gmail.com>wrote:
>
>> On Wed, 2014-05-21 at 20:26 +0530, Indrajit Deb wrote:
>> > 1. *Were all patches applied *
>> >
>> > The output of ./configure is as follows:
>> >
>> >
>> -------------------------------------------------------------------------------------------------------------
>> > Checking for updates...
>> > Checking for available patches online. This may take a few seconds...
>> >
>> > Available AmberTools 13 patches:
>> >
>> > update.1, update.2, update.3, update.4, update.5, update.6, update.7,
>> > update.8, update.9, update.10,
>> > update.11, update.12, update.13, update.14, update.15, update.16,
>> > update.17, update.18, update.19, update.20,
>> > update.21, update.22, update.23, update.24
>> >
>> > Available Amber 12 patches:
>> >
>> > bugfix.1, bugfix.2, bugfix.3, bugfix.4, bugfix.5, bugfix.6, bugfix.7,
>> > bugfix.8, bugfix.9.bz2_, bugfix.10,
>> > bugfix.11, bugfix.12, bugfix.13, bugfix.14, bugfix.15, bugfix.16,
>> > bugfix.17, bugfix.18.bz2, bugfix.19, bugfix.20,
>> > bugfix.21
>> > There are patches available. Do you want to apply them now? [y/n]
>> > (Recommended Y)
>>
>> No updates appear to be applied. Please recompile Amber (in both serial
>> and parallel) saying "yes" to the available patches to make sure you are
>> using a fully up-to-date version of Amber.
>>
>> --
>> Jason M. Swails
>> BioMaPS,
>> Rutgers University
>> Postdoctoral Researcher
>>
>>
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>>
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-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed May 21 2014 - 12:00:02 PDT
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