Hi,
I noticed that if I use fix bond/swap in conjunction with "pair_style
lj/cut/gpu 2.5", swaps are not attempted. I browsed through the "bugs"
section and the documentation but found no mention of this. (I am
using the Sep. 5, 2014 version) I am guessing that the swap and
neighboring scheme are not compatible with the gpu package.
Regards,
Jan-Michael
Hi,
I noticed that if I use fix bond/swap in conjunction with "pair_style
lj/cut/gpu 2.5", swaps are not attempted. I browsed through the "bugs"
section and the documentation but found no mention of this. (I am
using the Sep. 5, 2014 version) I am guessing that the swap and
neighboring scheme are not compatible with the gpu package.
if you want to confirm that hypothesis, you could use the package gpu
command and request neighborlists to be built on the CPU.
also, please check out the latest code. i vaguely recall a discussion
with steve about fixes requiring an occasional neighborlist when using
the gpu and i recall this was be solved or detected somewhere. i'll
have to dig through my e-mail archive to know for certain.
axel.
Axel,
Yes you are right. I have to set the neighbor lists to be built on the CPU.
Thanks,
Jan-Michael
Axel,
Yes you are right. I have to set the neighbor lists to be built on the CPU.
but also, please see this commit from late october 2014:
http://git.lammps.org/git/?p=lammps-ro.git;a=commitdiff;h=04fc77f85dda610eed6965f40750387c1d231439
if you would be using a newer version of LAMMPS, it should work as is
(at least that is the idea of this change).
not sure which option is faster, though. since now you are building
the neighbor list once on the GPU and once on the CPU and only save
the time/effort to transfer it.
axel.