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

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:19:48 CST