Help with AMBER26 installation
OS: Ubuntu 25.04
Gcc-14, g++14, gfortran-14; CUDA-12.8.2
Errors
CMake Error at pmemd_xray_cuda_generated_xray_non_bulk.cu.o.Release.cmake:278 (message):
Error generating file
/opt/pmemd26_src/build/src/pmemd/src/xray/cuda/CMakeFiles/pmemd_xray_cuda.dir/src/xray/./pmemd_xray_cuda_generated_xray_non_bulk.cu.o
> On 3 May 2026, at 00:30, amber-request.ambermd.org wrote:
>
> Send AMBER mailing list submissions to
> amber.ambermd.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://lists.ambermd.org/mailman/listinfo/amber
> or, via email, send a message with subject or body 'help' to
> amber-request.ambermd.org
>
> You can reach the person managing the list at
> amber-owner.ambermd.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of AMBER digest..."
>
>
> AMBER Mailing List Digest
>
> Today's Topics:
>
> 1. Re: Compiler and CUDA limitations for Amber26 (Scott Brozell)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 1 May 2026 15:16:20 -0400
> From: Scott Brozell <sbrozell.comcast.net>
> To: David A Case <dacase1.gmail.com>, AMBER Mailing List
> <amber.ambermd.org>
> Cc: Carlos de Souza <carlos.silva.souza.icb.ufpa.br>
> Subject: Re: [AMBER] Compiler and CUDA limitations for Amber26
> Message-ID: <20260501191620.GB8922.casegroup5.rutgers.edu>
> Content-Type: text/plain; charset=us-ascii
>
> Hi,
>
> I have no corrections, only additional info.
> As Dave noted without stating: the maximum cuda version supported
> by Amber is a different type of limit than the maximum gcc version
> supported by any particular cuda version.
> The latter type of limit has nothing to do with Amber.
>
> As a convenience Amber's cmake/CudaConfig.cmake checks the maximum gcc
> version supported by any particular cuda version. The purpose is for
> users to find out during cmaking if they have incompatible gcc/cuda
> versions rather than during compilation, ie, sooner rather than later.
>
> Our reference for gcc/cuda compatibility is the table near the top in
> this easy to find Stack Overflow page:
> https://stackoverflow.com/questions/6622454/cuda-incompatible-with-gcc-version
>
> scott
>
> ps. Esoterica:
>
> Our implementation of the gcc/cuda compatibility check is based on info
> available at the time of Amber's release; it punts wrt later versions.
> In general, the Stack Overflow page agrees with Nvidia's documentation.
> We use the Stack Overflow page because Nvidia's documentation can be
> impenetrable. We know of one case where there is disagreement:
> gcc 13.3 with cuda 12.6. This works for us, so we have added a special
> exemption for it relative to the Stack Overflow reference.
> In addition, there are actually three CudaConfig.cmake files in Amber,
> sigh. We try to keep these in sync, Ja, Ja. Boy if we could band these
> together. That would be a better place, no strings attached; this i
> promise you, but it's gotta be me, and that's tearin up my heart.
>
> Bye Bye Bye
> :)
>
> On Thu, Apr 30, 2026 at 09:36:46PM -0600, David A Case via AMBER wrote:
>> On Thu, Apr 30, 2026, Carlos de Souza wrote:
>>>
>>> The max Gcc/Cuda version changed since amber24 release?
>>
>> I myself have used CUDA versions up to 12.8; I'm pretty sure that 13.0 and
>> 13.1 work as well, and my understanding(!) is that some changes may be
>> needed for version 13.2.
>>
>> The maximum GCC version depends on which CUDA version you have; I think
>> that GCC 15 is ok, if your CUDA version supports it.
>>
>> The code restrictions on GCC and CUDA are in the cmake/CudaConfig.cmake
>> file.
>>
>> I'm posting this in the hopes that others will correct anything that is not
>> correct.
>
>
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
> ------------------------------
>
> End of AMBER Digest, Vol 4952, Issue 1
> **************************************
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 04 2026 - 03:00:02 PDT
