If your random seed is set to -1, that is one possible source of the
randomness (bases the PRNG on wall clock time). But I suspect that there
is something else amiss with your system. Perhaps a strained bond or clash
that is giving SHAKE problems. Can you reply (just to me) with your
topology and inpcrd?
Dave
On Sat, Mar 21, 2020 at 3:43 PM Giorgos Lambrinidis <
lambrinidis.pharm.uoa.gr> wrote:
> Dear Amber Users
>
> I am facing a strange problem, regarding MSI RTX 2080 Super GPU.
>
> I am working on a transmembrane GPCR protein with 69385 atoms including
> the Lipids and water molecules. I have created the system using the
> Amber Tutorial 16 for Lipid14 ForceField.
>
> I run the equilibration protocol + the production simulation on a
> computer with the following characteristics:
>
> AMD Ryzen 7 2700 Eight-Core Processor, 24GB RAM, GeForce GTX 1060 with
> 6GB, and nvidia driver 418,43, GNU compilers and cuda 10.1. I am using
> Amber 18 with Ambertools19.
>
> Few days ago, I bought a new GPU, MSI RTX 2080 Super 8GB and I installed
> on the following system:
>
> Intel(R) Core(TM) i7-3770 CPU . 3.40GHz, 16GB RAM, with nvidia driver
> 435,21, GNU compilers and cuda 10.1 . I am using Amber 18 with
> Ambertools19.
>
> When I run the same GPCR protein with 69385 on the new GPU I get
> randomly the following error:
>
> “cudamemcpy gpubuffer::download failed an illegal memory access was
> encounterer”
>
> The job terminates but the next steps (hold or production based on Amber
> Tutorial 16) are running normally until the next error etc.
>
> I know that this kind of error is very general. I am open to suggestions
> how to determine if the error is because of the hardware, or in the
> compilation process.
>
> I tried a bigger system produced by CHARMM-GUI for amber, and the
> equilibration + production was run without any error.
>
> As I said the error is generating randomly. If I repeat the same job
> with the same parameters I will get the error in a different step (on
> hold or production step)
>
> I can share input files if necessary.
>
> Thank you in advance
>
> Dr. George Lamprinidis
>
> --
> ---------------------------------------------
> Dr George Lambrinidis
> Researcher & Laboratory Assistant Staff
> School of Health Sciences
> Faculty of Pharmacy
> National & Kapodistrian University of Athens
> Greece
> tel: +30 2107274304
> +30 2107274521
> fax: +30 2107274747
> e-mail: lambrinidis.pharm.uoa.gr
> geolampr.gmail.com
> ---------------------------------------------
>
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Received on Sat Mar 21 2020 - 16:00:02 PDT
