> On Oct 16, 2015, at 16:03, Jason Swails <jason.swails.gmail.com> wrote:
>
> On Fri, Oct 16, 2015 at 3:55 PM, Novosielski, Ryan <novosirj.ca.rutgers.edu>
> wrote:
>
>>> From: David A Case [dacase.scarletmail.rutgers.edu]
>>> Sent: Friday, October 16, 2015 3:55 PM
>>> To: AMBER Mailing List
>>> Subject: Re: [AMBER] sander missing from AmberTools15?
>>>
>>>> On Fri, Oct 16, 2015, Novosielski, Ryan wrote:
>>>>
>>>> ...or did something go wrong with my installation if a sander binary
>>>> wasn't built? Anyplace in particular I should look?
>>>
>>> Yes, something went wrong. Clues are presumably in the output of the
>> "make
>>> install" step. One idea: save that output to a file, e.g.
>>>
>>> make install | tee install.log
>>
>>> so you won't lose things as the scroll off the screen. But I'm a little
>>> surprised that such a failure didn't halt the install process and leave
>> the
>>> error starting at you on the terminal....
>>
>> I was surprised too, that's why I was pretty sure I should at least ask! I
>> just recalled -- I did -openmp, presuming that to be the right thing to on
>> a multi-core/non-MPI environment. Maybe that was the wrong thing to dod?
>
> sander doesn't have an OpenMP build, so it won't get built with that
> configure option. Using the -openmp flag *only* installs OpenMP-enabled
> programs (if memory serves, that would be cpptraj.OMP, nab, and paramfit...
> maybe others, but I don't remember).
>
> You need to configure in serial to get sander and with -mpi to get
> sander.MPI.
OK; thanks. Thought that might explain it. Is there anything in AmberTools that benefits much from -openmp much to the point that one would bother two configures to get the serial stuff and then OpenMP build, or no? I don't use the software, just maintain it, so I'm a little low on information like that. Thanks again, Jason. You are always a help.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Oct 16 2015 - 13:30:08 PDT
