[gpumd] About multi-layered Graphene and BN nanosheet calculation.
- From: "董海宽" <dhk@xxxxxxxxxx>
- To: gpumd@xxxxxxxxxxxxx
- Date: Fri, 30 Oct 2020 20:30:56 +0800
Zheyong has been very busy recently. I have tested the input file you uploaded
and give you some suggestions for modification.
1. Delete all "#"and comments in the BNC_lj.txt file. The program does not have
discernible comments set here.
2. In run.in file, change the "1" to "0" after the LJ potential, because there
is only one group, and it conts from 0.
3. For the BNC_kinaci_2012.txt potential file, the B, C, andN atoms should be
set to type 0, 1, and 2, respectiely, sorted by atomic mass.
4. In the xyz.in file, increase the maximum number neighbors and cutoff
distance, try '50' and '16', respectively. And add 'neighbor 1' in the run.in
file for update neighbor.
That is all. It should work.
---------- Origin message ----------
Subject：[gpumd] About multi-layered Graphene and BN nanosheet calculation.
Thank you Zheyong Fan for using this good GPUMD program.
I have questions of this week.
I tested the multi-layered Graphene and BN nanosheet calculation,
For tests, I used GPUMD-v2.5.1 and 120 atoms with 1.2x1.2nm of Graphene and BN
In xyz.in file, I set B,N, and C atoms with type 0 ,1, and 2, respectively,
and grouped B and N with 0 and C with 1.
When it started, it stopped soon and following error messages came out.
Error code: 77
Error text: an illegal memory access was encountered
How can I deal with it?
I attached my xyz.in, run.in, and BNC_lj potential files for van der waals
interaction for each other.
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