Re: [AMBER] Problem with AMBER20 compilation using Intel/20.4 compiler

From: Shawn Brown <stbrown.psc.edu>
Date: Thu, 25 Mar 2021 08:20:16 -0400

Great, I am glad it is working, we will get the support team to install
that version of GCC.

Cheers,
Shawn

On Wed, Mar 24, 2021 at 5:10 PM Samuel Mohan Dass, Premila <
premila.illinois.edu> wrote:

> Thank you so much for the info and help!
> I got contacted yesterday from Marcela via the help.psc.edu who suggested
> I do the following,
>
> edit the config.h file to lower the optimization of the fortran compiler:
> FOPTFLAGS=-ip -O0 -xHost
> then make install
>
> It seems to have solved the problem.
>
> I been running make test and so far the Amber installation tests has been
> going well. I was going to update the message here as soon as the tests are
> over. Thank you for all the help!
>
>
> On Mar 24, 2021, at 3:50 PM, David A Case <david.case.rutgers.edu> wrote:
>
> On Wed, Mar 24, 2021, Shawn Brown wrote:
>
>
> We have been able to compile AMBER20 on Bridges-2 with the Intel compilers
> by ensuring that optimization is turned off for the compilation of ips.F90.
>
>
> Thanks very much for that information! It will help us in making our build
> scripts.
>
> We will do some further experiments to see potentially which optimization
> is causing the problem. So if you users need help to compile the code,
> please let us know at help.psc.edu, and we will assist in any way we can.
>
>
> I appreciate that, and apologize for mis-representing the status of
> Bridges-2. It would be helpful to our users if there were a module (or
> other mechanism) allowing access to gcc9. (I'm cc-ing this to
> help.psc.edu.) For what it is worth, the problem seems to be exposed
> with gfortan10 (not gcc10 or g++10), but it has proved to be difficult to
> track down.
>
> ...regards...dave case
>
>
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>
>

-- 
Shawn T. Brown, PhD (he/him)
Director | Pittsburgh Supercomputing Center | Carnegie Mellon University |
University of Pittsburgh
Principal Research Scientist | Mellon College of Science | Carnegie Mellon
University
stbrown.psc.edu | Twitter: .stbrownPSC | 412-268-4960
PSC, Making a Difference: see www.psc.edu/covid-19
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Received on Thu Mar 25 2021 - 05:30:02 PDT
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