Hi Daniel,
Nope, I did not try with 2018.3 intel version and yes, you're right.
I've just found some comments about 18.X compilers and Amber18.
Btw, I did some other tests and apparently the problem only affects
'sander' while 'pmemd' works fine.
I would say we have solved this thread.
Thank you all guys.
Do not hesitate to contact me if you have any trouble with.
V
On Thu, Oct 11, 2018 at 6:20 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
> PS - It is known that the latest version of Amber (18) does have
> certain issues with Intel 18.X compilers (in fact, configure by
> default does not let you use Intel 18 by default). So it's likely
> Amber 16 has similar issues...
> On Thu, Oct 11, 2018 at 11:59 AM Daniel Roe <daniel.r.roe.gmail.com>
> wrote:
> >
> > Hi,
> >
> > On Thu, Oct 11, 2018 at 11:56 AM Vito GENNA <vito.genna.irbbarcelona.org>
> wrote:
> > > Apparently, intel/2018.3 is not efficient for amber18.
> >
> > Did you by any chance run the test cases with intel 2018.3 compiled
> > code? If so, did they pass?
> >
> > In the meantime I'll check into this on my local cluster. Thanks for the
> report.
> >
> > -Dan
>
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--
***********************************************************************
*Vito Genna, Ph.D*
*EMBO Fellow*
*Postoctoral Researcher*
*Molecular Modeling and Bioinformatics*
*Orozco Lab*
*Institute for Research in Biomedicine (IRB Barcelona)*
*Parc Centific de Barcelona*
*C/ Baldiri Reixac 10-12*
*08028 Barcelona*
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Received on Thu Oct 11 2018 - 10:30:04 PDT
