Hi,
Which force field are you using? I had exactly same problem with ff19SB.
After changing into ff14SB the problem disappeared.
Regards,
Rafal
On 16.07.2021 18:01, Gerardo Zerbetto De Palma wrote:
> Hi everyone.
> We were trying to run some simulations of a membrane protein on an NVIDIA
> TITAN V and got stuck by some cudaMemcpy that came in different flavors:
>
> cudaMemcpy GpuBuffer::Upload failed unspecified launch failure
> cudaMemcpy GpuBuffer::Download failed unspecified launch failure
> cudaMemcpy GpuBuffer::Download failed an illegal instruction was encountered
>
> Firstly we started running the sim using amber 18, restarting the sim every
> 5 nanoseconds to get consecutive 5ns trajectories. After simulating 25
> nanoseconds, the program stopped randomly. Then we tried to repeat the
> simulation that had failed (using the same random seed and initial
> coordinates) and the simulation succeeded, but the same error came up in a
> subsequent simulation. These errors kept coming at a random timestep when
> we restarted the simulations. Energies in the output seemed to be OK and
> simulations sometimes proceeded without errors when restarted. Hoping that
> this was a bug, we compiled amber 20 and ran the same simulations and had
> the same random cudaMemcpy errors. Just to check if the simulated system
> was fine, we are also running it in a RTX2080 with amber 18 without
> problems, so far.
>
> We are running out of ideas here so here we are reaching out to the
> community for some help in this matter. We will appreciate every idea or
> question that can enlighten us to solve this puzzle.
>
> Regards!
> Gerardo Zerbetto De Palma
>
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Received on Fri Jul 16 2021 - 14:30:02 PDT
