From: Sunny (sunny.day.programmer.2019_at_gmail.com)
Date: Wed Jun 12 2019 - 12:07:23 CDT
Hi and hope you are doing well
I have a system of SBCG created by VMD.
when I simulate the system using NAMD on CPU with multithreads there is no
errors and the simulation runs perfectly.
The problem is when I try to run the system on GPU using CUDA version of
NAMD 2.13 on windows 10 I get the following error after the optimization
and when starting the MD simulation:
Charm++ fatal error:
FATAL ERROR: High global CUDA exclusion count! (2654 vs 2652) System
unstable or pairlistdist or cutoff too close to periodic cell size.
I have double checked this page for running NAMD with CUDA:
using the following commandline for the run:
namd2 +idlepoll +p8 sim.conf
also tried +p1 with no change.
I should add that when running on the CPU trajectory files are fine and the
results are ok but when running on GPU the system crush inside/into itself
in matter of a few steps which is Cleary something with the force field
parameters. but I dont know what.
The required files for running the simulation are included in the zip file
shared in the drop box link below:
Any help to export the simulation to GPU will be appreciated.
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