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Re: [lammps-users] Problem about pair-style buck/coul/msm and kspace-style msm
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Re: [lammps-users] Problem about pair-style buck/coul/msm and kspace-style msm


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 12 Aug 2017 14:47:52 -0400



On Sat, Aug 12, 2017 at 9:27 AM, 袁丹丹 <yuandandan127@...127...> wrote:
Hi,dear ones,we aim to run a simulation about the Ceria (CeO2) using Lammps .  
Since the Ceria in our work is to act as a cutting tool, and the boundary command we set is s s s, we have to use the command pair-style buck/coul/msm instead of buck/coul/long to describe the potentials between the Ceria (CeO2). 
As the Manual says, for buck/coul/long and buc/coul/msm, an additional damping factor is applied to the Coulombic term so it can be used in conjunction with the kspace_style command and its ewald or pppm or msm option, we set the kspace-style to be msm in the input file. However, there is an error occured at the begining of the simulation.The error information is as follows:
----------------------------------Error information-------------------------------------------------------
Step Temp Press Volume KinEng PotEng
       0          300    824153.48    106258.22    339.19155   -119501.77
ERROR on proc 7: Out of range atoms - cannot compute MSM (../msm.cpp:1469)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7
---------------------------------------------------------------------------------------------------------------

​you have a giant pressure here. that is usually a sign of a bad initial geometry or bad/incorrect potential parameters.
try running with pair style buck/coul/cut and a long cutoff to avoid this kind of crash and study the vizualization. it should confirm, that something is very wrong here.

axel.

 

And following is the input file, Thanks for reading my question! can somebody please see what's wrong!

---------------------------------Input file-------------------------------------------------------------------
#Lammps input file for amorphous structure formation
echo              screen
dimension          3
units        metal
boundary       s s s


atom_style         full         # topo
#------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
#------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
#####----------------------------------------Building crystal structure---------------------------------------------------------
# Building the crystal lattice of CeO2
lattice            custom   5.412      a1 1.000 0.000 0.000    a2 0.000 1.000 0.000    a3 0.000 0.000 1.000 &
                                       basis 0.000 0.000 0.000 basis 0.000 0.500 0.500 basis 0.500 0.000 0.500 basis 0.500 0.500 0.000 &
                                       basis 0.250 0.250 0.250 basis 0.250 0.750 0.250 basis 0.750 0.250 0.250 basis 0.750 0.750 0.250 &
       basis 0.250 0.250 0.750 basis 0.250 0.750 0.750 basis 0.750 0.250 0.750 basis 0.750 0.750 0.750
region           upblock        block          0   8.9      0      8.9      0      8.9           units  lattice
create_box       2  upblock
create_atoms     2 region  upblock   basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 2 basis 6 2 basis 7 2 basis 8 2 basis 9 2 basis 10 2 basis 11 2 basis 12 2 units lattice
#-------------------------------------------------------------------------------------------------------------
mass               1   140.0
mass               2    16.0
#------------------------------------------------------------------------------------------------------------
kspace_style     msm     1e-4
kspace_modify    cutoff/adjust  no
pair_style       buck/coul/msm     10.0
pair_coeff  1  1     0.0           1.0         0.0
pair_coeff  1  2     1809.68       0.3547      20.40
pair_coeff  2  2     9547.96       0.2196      32.00
group             Ce_atom    type    1
group             O_atom     type    2
set               group     Ce_atom   charge    4.0
set               group     O_atom    charge   -2.0
#------------------------------------------------------------------------------------------------------------
neighbor      2.0     bin
neigh_modify      delay   10
#--------------------------------------------------------------------------------------------------------------
#----------------------------------------------------------------------------------------------------------
velocity          all   create   300.0    12345    dist  gaussian   units  box
#------------------------------------------------------------------------------------------------------------
# Energy minimization of the initial model
#min_style        sd
#minimize         1e-8   1e-8   100000   100000
#min_style        cg
#minimize         1e-8   1e-8   100000   100000
#------------------------------------------------------------------------------------------------------------
timestep          0.001
dump              1  all  custom  10  CeO2-cutter.lammpstrj id type x y z
#-------------------------------------------------------------------------------------------------------------------------------------------------------------------
#-------------------------------------------------------------------------------------------------------------------------------------------------------------------
thermo            10
thermo_style      custom   step   temp    press     vol    ke    pe
#-------------------------------------------------------------------------------------------------------------------------------------------------------------------
#------------------------------------------------------------Relaxation---------------------------------------------------------------
#-------------------------------------------------------------------------------------------------------------------------------------------------------------------
fix               25     all      nve
fix               26     all      temp/berendsen   300   300  1.0
run               1000   ###############################################################################11111
#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
write_data       CeO2-cutter.data
#-------------------------------------------------------------------------------------------------------------------------------------------------------------------------
 
Yuan




 



 



 


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.