Re: [AMBER] Errors whilst installing GPU Amber20

From: David A Case <>
Date: Wed, 13 Jan 2021 08:37:13 -0500

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.]

> 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.


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Received on Wed Jan 13 2021 - 06:00:04 PST
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