[gmx-users] pinoffset w LINCS error

[Tamas Hegedus]

Hi,

I have two servers with AMD2950X (16 physical cores). One with 16Gb RAM 
and RTX2080Ti, the other 32Gb RAM and GTX1080Ti.
I use gromacs 2018.3, compiled on the same way on both of the servers.

I wanted to run two simulations on the same host (8+8cores and GPU0 and 
GPU1). They are OK on the 32GbRAM and GTX1080Ti computer.

* One job with pinoffset fails on the 16Gb computer with LINCS errors. 
It runs without problem without pinoffset.

* If I run only a single job but with pinoffset then it also fails. The 
error in case: cannot settle water molecule

These indicate for me that memory, file naming, and setting parameters 
(pinoffset, gpuid) are OK and some magical problem exists. Do you have 
any suggestion?

Thanks, Tamas

-- 
Tamas Hegedus, PhD
Senior Research Fellow
Department of Biophysics and Radiation Biology
Semmelweis University     | phone: (36) 1-459 1500/60233
Tuzolto utca 37-47        | mailto:tamas at hegelab.org
Budapest, 1094, Hungary   | http://www.hegelab.org