Re: [AMBER] pmemd.cuda in Amber24 is failing all test (RTX 5090 + CUDA 12.9)

From: Biplab Ghosh via AMBER <amber.ambermd.org>
Date: Fri, 18 Jul 2025 20:01:44 +0530

Dear Prof. Ross Walker,

Thanks for sending the patch. I could not able to apply the patch though. I
was struggling to find the directory from where to apply this patch.
I have attached the files it is patching to and it looks like the patch is
already applied to this version.

I did 2 things:
1. upgraded the nvidia drive to version: 575.64.03 and ran gpu-burn test
successfully.
2. Installed cuda 12.8, so that amber24 compiles out of the box with out
any change.

Compilation went smoothly. But facing the runtime error as posed in my
previous email:

"cudaMemcpyToSymbol: SetSim copy to cSim failed no kernel image is
available for execution on the device"

Please look into this and thanks for trme out.

With best regards
Biplab.
__
Dr. Biplab Ghosh
Bhabha Atomic Research Center
Trombay, Mumbai - 400085, India.


On Wed, 16 Jul 2025 at 20:27, Ross Walker <ross.rosswalker.co.uk> wrote:

> Try this patch.
>
> All the best
> Ross
>
>
>
> > On Jul 16, 2025, at 05:05, Biplab Ghosh via AMBER <amber.ambermd.org>
> wrote:
> >
> > Dear Amber Developers/Experts,
> >
> > I have been trying to install amber24 on a new workstation running Rocky
> > Linux 9.6. Installed GPU is Geforce RTX 5090 Rog Astral (ASUS) and cuda
> > version is 12:9.
> >
> > I could manage the installation by changing the cuda version in the
> > cuda-config file and also disabling APBS.
> >
> > When I run the "test_amber_cuda_serial" test, it fails all. Please see
> the
> > attached log file. The main error is "cudaMemcpyToSymbol: SetSim copy to
> > cSim failed no kernel image is available for execution on the device".
> >
> > Please help me to get over from this.
> >
> > With regards,
> > Biplab.
> >
> > __
> > Dr. Biplab Ghosh
> > Bhabha Atomic Research Center
> > Trombay, Mumbai 400085, Indua
> > <2025-07-16_17-30-25.log>_______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> >
> https://urldefense.com/v3/__http://lists.ambermd.org/mailman/listinfo/amber__;!!Mih3wA!BDk8ErieoM7Nmb4CGvVR0FoXY5Nw_3WQfkA89SyoAckbsMpt2J9GUzxrjC9iQ_7hRGOCGYSwJ04$
>
>


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Received on Fri Jul 18 2025 - 07:00:02 PDT
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