Hi we are using ff14SB forcefield and the errors still appear.
Thanks for the help!
Regards
Gerardo Zerbetto
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El vie, 16 jul 2021 a las 18:29, Rafał Madaj (<rmadaj.cbmm.lodz.pl>)
escribió:
> 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 Mon Jul 19 2021 - 07:00:03 PDT
