Zheyong,
Oh shoot! You are right! Two types requires four entries. To exclude the
intra-layer LJ interactions, the first and last entry in the LJ file
should definitely have a cutoff of 0.
Thank you for correcting me,
Alex
On 10/16/19 11:31 AM, Bruce Fan wrote:
Alex,
should this
lj 2
2.84e-3 3.405 10.0
2.84e-3 3.405 10.0
be changed to
2.84e-3 3.405 0
2.84e-3 3.405 10.0
2.84e-3 3.405 10.0
2.84e-3 3.405 0
for his problem?
It means that intra-layer LJ is excluded. He is simulating double-layer graphene.
Zheyong
On Wed, Oct 16, 2019 at 8:24 PM Alex Gabourie <agabourie47@xxxxxxxxx <mailto:agabourie47@xxxxxxxxx>> wrote:
Mostafa,
It's tough to say exactly what might cause that problem, but I
think that Zheyong is correct in that the LJ potential definition
is incorrect. Since you have two atom types defined, the LJ
potential must be of the form 'lj 2'. The fix is simple. Your lj
file can look like:
lj 2
2.84e-3 3.405 10.0
2.84e-3 3.405 10.0
Zheyong is also right in that you'll need to increase your
neighborlist size but, if that doesn't work, make sure that you
are building GPUMD with the -DDEBUG flag removed in the makefile.
I've had that cause me memory problems before.
Regards,
Alex
On 10/16/19 6:58 AM, Bruce Fan wrote:
Hi Mostafa,
So the simulation was done using a developing version, right?
First, I add the contents of your LJ potential file here (you
sent me this in a private email):
lj 1
2.84e-3 3.405 10.0
Will this contradict the line
potential potentials/lj/c_clj.txt 0 1
in the run.in <http://run.in> file?
@Alex Gabourie <mailto:gabourie@xxxxxxxxxxxx> How do you think?
Apart from this, I notice a possible source of error in the first
line of xyz.in <http://xyz.in>:
17466 50 11 0 0 1
Here, the parameter M (maximum number of neighbors) is set to 50.
This seems to be too small for a cutoff of 10 Angstrom (from the
LJ part). You can change it to 500. This might be the reason for
the error message you got.
Best,
Zheyong
On Wed, Oct 16, 2019 at 4:42 PM Mostafa Valadkhani
<mostafa.v68@xxxxxxxxx <mailto:mostafa.v68@xxxxxxxxx>> wrote:
Hi
Sorry if I ask a lot and time to time. Actually I'm
calculating SHC with lammps using Kimmo Codes and wanna
relate it somehow with the results from GPUMD.
I wanna calculate SHC on the bilayer/monolayer graphene as
your paper with Ali.The attachments are my inputs, when I run
the script following error comes up:
CUDA Error:
File: neighbor_ON1.cu
Line: 245
Error code: 700
Error text: an illegal memory access was encountered
can you give me some hints as always?
And I'm looking forward for your implementation of GKMA on
GPUMD too.
Thanks,
M.V.
