Yuan,
From the first few lines of your xyz.in:
1536 10 8.5 0 0 1
1 1 1 21.44105339 21.44105339 128.64633179
0 0.13378 21.2929 -0.22405 39.948 0
...
It is easy to see that the number of neighbors for some atoms will exceed
the maximum value (10) you gave. To fix it, try to change the second number
"10" in row one of xyz.in to a much larger number, say, 300.
Another possible problem I can see is that there is no neighbor list update
requested in run.in, while you are simulating an almost gaseous system
(argon at 300 K). This cannot give any reasonable results.
GPUMD has no relationship with LAMMPS. So some of your knowledge gained
from using LAMMPS might not apply to GPUMD. Everything should be based on
the GPUMD manual (for the right version).
P.S.
1) It will help us a lot if you always remember to report the version of
GPUMD you are using.
2) It will also help to comment on the purpose of your simulation (what
problems are studied), if it is not a secret.
Zheyong
On Wed, May 13, 2020 at 1:39 PM Zhou, Yuan <yuanzhou@xxxxxxxxxxxxxxx> wrote:
Dear all,
I had some problems when I run GPUMD.
When I test the examples, GPUMD gives me the result.
But when I test my Argon system, It's wrong. I am a novice and I really
don't understand what the following mistakes mean.
Do you have the same document as Error messages in the lammps manual? That
I can check it by myself.
My xyz.in and run.in are in the attachment.
Kind regards,
Yuan Zhou
ZJU-UIUC Institute
yuanzhou@xxxxxxxxxxxxxxx
+86 15575432080
