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Re: [lammps-users] Nanoindentation of Graphene
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Re: [lammps-users] Nanoindentation of Graphene


From: Jit Sarkar <jitsarkar1993@...24...>
Date: Mon, 17 Jul 2017 18:53:22 +0530

Dear Axel Sir,

I am extremely sorry for the inconvenience occurred from my side due to wrong file attachment. I will be more concern about this from next time onward.

Please find the correct input file attached which is running smoothly and with the same problem which I mentioned in my very first mail.

Thanks
Best Regards,
JIT
____________________________________________________
Jit Sarkar (B.Tech)
Junior Project Assistant & Research Scholar (MS)
Department of Metallurgical and Materials Engineering
Indian Institute of Technology, Kharagpur-721302, India
Phone- +919476414445

On Mon, Jul 17, 2017 at 5:22 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Mon, Jul 17, 2017 at 2:03 AM, Jit Sarkar <jitsarkar1993@...24...> wrote:
> Dear Axel Sir,
>
> I am using the LAMMPS 2016 version. I did not got any error message
> regarding the potential. I have also used the same potential for some other
> simulations with graphene like tensile, bending, thermal etc. They also
> worked good without any error message.

the error is not about the potential itself but your input. the fact
remains, that the input you posted, is incorrect (the pair_coeff line
is not the only error) and thus *cannot* have been used as you have
claimed. i have looked through the source code archive and the syntax
for the affected commands has remained the same for a long time.

if you want to be taken seriously and get help from the people on this
mailing list, you better make certain, that the information you
provide is accurate and take concerns like those i was raising very
seriously.

axel.

>
> Thanks
> Best Regards,
> JIT
> ____________________________________________________
> Jit Sarkar (B.Tech)
> Junior Project Assistant & Research Scholar (MS)
> Department of Metallurgical and Materials Engineering
> Indian Institute of Technology, Kharagpur-721302, India
> Phone- +919476414445
> Email- jitsarkar1993@...29...., jit_mme@...2882...




--
Dr. Axel Kohlmeyer  akohlmey@...43...4...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

########## Nanoindentationof a single graphene sheet ###########


#--------------Initialize Simulation--------------------------

echo screen
dimension	3
units           metal
atom_style      atomic

#--------------Create Atoms-----------------------------------

boundary	p p p

region	box block 0.0 400 0.0 700 -100 100 units box
create_box	2 box

lattice   custom 2.465 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 &
basis 0.0 0.0 0.0 basis 0.25 0.25 0.0

region	graphene block 0.0 400 0.0 700 0.0 0.1 units box
create_atoms	1 region graphene 

lattice diamond 3.567
region mobile sphere 200 350 25 20 units box
create_atoms	2 region mobile

group substrate region graphene
group indenter region mobile

mass 1 12.011
mass 2 12.011

#--------------Define Interatomic Potential-------------------

pair_style	tersoff/zbl
pair_coeff	* * ./FeC_Henriksson_2013.tersoff.zbl C C

#---------Run the simulation for thermal equilibration--------

fix 1 all npt temp 298.0 298.0 0.01 iso 0.0 0.0 0.05

thermo		10
thermo_style	custom step pe ke etotal temp lx ly lz press atoms

dump 1 all cfg 1000 radiation.*.cfg mass type xs ys zs
dump 2 all custom 1000 dump.Graphene id x y z vx vy vz
log log.Graphene_EQM

timestep 0.001

run 20000

#-------------Run the simulation for indentation--------------

unfix 1

velocity substrate set 0.0 0.0 0.0

fix 2 indenter move linear 0.0 0.0 -0.1 units box
fix 3 substrate indent 10 sphere 200 350 25 20 units box

compute 1 indenter com
compute 2 substrate reduce sum fz

thermo		1
thermo_style	custom step c_1[3] c_2 

log log.Graphene_IND

timestep 0.001

run 50000

###

unfix 2
unfix 3

run 50000 
#################################################################