Query for coarse grain system

From: Abhishek TYAGI (atyagiaa_at_connect.ust.hk)
Date: Thu Apr 05 2018 - 09:53:36 CDT


i am working on graphene-lipid system for coarse grain MD and I have encountered a strange problem (might be i don't understand it correctly). i need your suggestions to understand what is causing warning.

During MD, when I run a system on CUDA based GPU (+p32; 4 GPU) system I encounter following error:

Warning: Low global CUDA exclusion count! (6547 vs 6552) System unstable or pairlistdist or cutoff too small.

i understand it is due to the reasons explained here http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2013-2014/3253.html, http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2009-2010/2786.html
and here http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2010-2011/3814.html

Although, when I run this same system on my linux PC I don't observe this error (+p8 1 GPU) and MD runs smoothly without any error or warning.

Can any one please explain what I am missing here or what is potential problem I need to fix.

Thanks in advance


Abhishek Tyagi, PhD

Chemical and Biological Engineering

Hong Kong University of Science and Technology

Clear Water Bay, Hong Kong

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