On Sun, Dec 11, 2016 at 4:07 PM, James Kress <jimkress_58.kressworks.org>
wrote:
> Question 1:
>
>
>
> Just installed AMBER 16 using:
>
>
>
> ./configure gnu
>
>
>
> Serial installation went fine. The Test went fine except it failed for
> cases in:
>
>
>
> U:\home\amber16\AmberTools\src\FEW\examples\test\gauss\L51a
>
>
>
> U:\home\amber16\AmberTools\src\FEW\examples\test\leap\L51a
>
>
>
> U:\home\amber16\AmberTools\src\FEW\examples\test\MD_resp\L51a
>
>
>
> Failure was in that order. I assume this is not an issue since I do not
> have Gaussian installed so the associated QM and other calculations could
> not be performed.
>
>
>
> Question 2:
>
>
>
> I then did
>
>
>
> make clean
>
> ./configure -mpi gnu
>
>
>
> After making sure the openmpi 10 ldlibrary and path were properly included.
>
>
>
>
> Everything went fine except I was given a warning about the absence of
> parallel NetCDF. I searched the AMBER 16 distribution but could find no
> trace of pnetcdf. Do I need to install this separately?
>
>
>
generally you can ignore that warning it
The configure says
--with-pnetcdf </path/to/pnetcdf> Specify parallel NetCDF build to
use.
This is only required for parallel NetCDF trajectory
output
with cpptraj.MPI.
If you really want, you can compile parallel netcdf and use that
--with-pnetcdf for your configuration.
So yes, I guess you need to install it seperately
(
https://trac.mcs.anl.gov/projects/parallel-netcdf)
PS: Dan Roe (cpptraj) might have different opinion.
Hai
>
> Thanks.
>
>
>
> Jim Kress
>
>
>
> James Kress Ph.D., President
>
> The KressWorksR Institute
>
> An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation
>
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>
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>
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Received on Sun Dec 11 2016 - 13:30:02 PST
