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 generated by CHARMM-GUI 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
--
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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 - 13:00:01 PDT
