[gpumd] About multi-layered Graphene and BN nanosheet calculation.

  • From: "소순성" <soonsung2001@xxxxxxxxxx>
  • To: <gpumd@xxxxxxxxxxxxx>
  • Date: Thu, 29 Oct 2020 22:59:38 +0900

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 
nanosheet bilayer.

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.

/////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
CUDA Error:                                                                     
                        
    File:       ./utilities/gpu_vector.cuh                                      
                        
    Line:       147                                                             
                        
    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.


Soonsung.

lj 3 # 2004 J. Phys.: Condens. Matter 16 3901
0.0041116      3.453 15    #BB
0.005081826404 3.409 15    #BN
0.003291514241 3.411 15    #BC
0.005081826404 3.409 15    #NB
0.006281       3.365 15    #NN
0.004068222585 3.367 15    #NC
0.003291514241 3.411 15    #CB
0.004068222585 3.367 15    #CN
0.002635       3.369 15    #CC

Attachment: xyz.in
Description: Binary data

Attachment: run.in
Description: Binary data

Other related posts: