LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] Problem about pair-style buck/coul/msm and kspace-style msm
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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


From: 袁丹丹 <yuandandan127@...127...>
Date: Sat, 12 Aug 2017 21:27:47 +0800 (CST)

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
---------------------------------------------------------------------------------------------------------------

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