Hi David,
I was able to install it using ./configure -cuda gnu and make install (I
think, I am currently running make test but everything seems to be passing
so far).
I am using CentOS 7.9.2009 and GCC 8.3 to compile.
Thanks,
Victoria
On Wed, 13 Jan 2021 at 13:43, David A Case <david.case.rutgers.edu> wrote:
> On Wed, Jan 13, 2021, Victoria E Hill wrote:
>
> >Whilst trying to install the GPU version of pmemd and running make install
> >I am getting the following error:
>
> [Aside, just for others: this problem has nothing to do with either pmemd
> or with the GPU. The problem is arising in compiling 3D-RISM.]
>
> >
>
> >/home/chp20veh/bin/amber-module/amber20_src/AmberTools/src/rism/amber_rism_interface.F90:2582:44:
> >
> > if (safemem_dealloc(atomPositions_fce)/= 0) &
> > 1
> >Error: Symbol 'atompositions_fce' at (1) has no IMPLICIT type
>
> This is odd. If you look in the amber_rism_interface.F90 file cited above,
> you should see this code at line 635:
>
> #if defined(RISM_CRDINTERP)
> _REAL_, pointer :: atomPositions_fce(:, :) => NULL()
> #endif /*RISM_CRDINTER*/
>
> Can you say what operating system and compilers you are using? I'm cc-ing
> this to Tyler Luchko, who knows the most about this code. This problem
> appears to have been reported twice before, once in 2016 and once just back
> in November, 2020. In each case, we asked the user for information about
> compilers, but never got any replies, and the issues became stale. So it
> would be a real help if you could provide more information.
>
> A possible workaround (untested!): go to amber20_src/AmberTools/src/rism
> and
> edit the CMakeLists file to remove the reference to RISM_CRDINTERP. Then
> re-run run_cmake and see what happens.
>
> ...thanks...dac
>
>
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Received on Wed Jan 13 2021 - 09:30:02 PST
