Re: [AMBER] AMD GPU install problems

From: Charo del Genio via AMBER <>
Date: Tue, 6 Jun 2023 10:56:24 +0100

On 05/06/2023 17:22, Derek M Shore via AMBER wrote:
> Hi everyone,
> I am trying to install Amber22 on the Frontier supercomputer at Oak Ridge National Lab. The compute nodes are composed of AMD Optimized 3rd Gen EPYC CPUs and AMD MI250X GPUs. I can install AmberTools 23/Amber22 without GPU support without any problems (and the install passes the test suite). However, I run into problems when trying to install with GPU support.
> I’m following the AMD recipe found here:
> When I try to install, I first get an error message related to nab2c, mpinab2c, and rule_parse (they aren’t being built). It is our understanding nab2c is no longer part of AmberTools, so I tried dropping it from the install. I did this by editing line #6 of amber22_src/cmake/RunnablePrograms.cmake:
> # original
> #set(EXECUTABLES_TO_IMPORT ucpp utilMakeHelp nab2c mpinab2c rule_parse)
> # dropping references to nab2c, mpiab2c rule_parse
> set(EXECUTABLES_TO_IMPORT ucpp utilMakeHelp)
> (if this is a bad idea, please let me know)
> When I do this, the install makes more progress, but then I run into library errors.
> [...]
> Derek

Dear all,
        I'm also being unable to succeed with the installation. In fact, after running into the same problem, my initial cmake step does not even terminate, because I get an error saying that
CUDA_TOOLKIT_INCLUDE is NOTFOUND, which subsequently makes cmake fail without generating the build files. This happens whether I follow the steps in or if I adapt them to the cmake
options I normally use.

Any hint as to how to continue would be very appreciated.



Dr. Charo I. del Genio
Senior Lecturer in Statistical Physics
Applied Mathematics Research Centre (AMRC)
Design Hub
Coventry University Technology Park
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Received on Tue Jun 06 2023 - 03:00:03 PDT
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