LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Fix atom/swap - atom charges
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Fix atom/swap - atom charges


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 25 Jul 2017 22:54:55 -0400

This is still not sufficient. 
The data file is incomplete. 
Also I did not see the most important information : which version of lammps are you using, on what kind of platform and, whether in parallel or not.

Axel

On Jul 25, 2017 10:50 PM, "Phan, Anh" <anh.phan.13@...2092...> wrote:

Dear Axel:

Thank you for your reply.

Here is my input script.


units metal 
atom_style full
dimension 3
boundary p p p
read_data datafile.dat                                 
pair_style eam/alloy
pair_coeff * * potential.set Au Pt
neighbor        2.0 bin
neigh_modify    every 1 delay 2 check yes
velocity        all create 1223.0 345678
fix 1 all nve
fix             2 all atom/swap 200 10000 98765 1223.0 types 1 2
thermo_style custom step pe ke temp press etotal f_2[1] f_2[2]
thermo          200
dump 1 all custom 200 output1223.data id mol type q x y z vx vy vz
dump_modify     1 sort id
restart        10000 restart.*.1223
run             10000

And here is the information in the datafile


 # Pt-Au
 147 atoms          
   0 bonds          
   0 angles         
   0 dihedrals      
   0 impropers      
 
   2 atom types     
   0 bond types     
   0 angle types    
   0 dihedral types 
   0 improper types 
 
 0.0000 24.0000 xlo xhi
 0.0000 24.0000 ylo yhi
 0.0000 24.0000 zlo zhi
 
 Masses
 
   1 1.0
   2 2.0

Charges of Pt and Au atoms are 0.0 at the beginning.


Could you please give some comments about why Pt atoms are assigned with different charges ( 0 and 1.79769e+308)?


Thanks.

Sincerely,

Anh


From: Axel Kohlmeyer <akohlmey@...24...>
Sent: Wednesday, July 26, 2017 3:13:53 AM
To: Phan, Anh
Cc: lammps-users@...396...sourceforge.net
Subject: Re: [lammps-users] Fix atom/swap - atom charges
 


On Tue, Jul 25, 2017 at 9:41 PM, Phan, Anh <anh.phan.13@...2092...> wrote:

Dear Lammps Users:


I am using the fix atom/swap command to swap Pt and Au atoms from time to time.

I assigned the same charge (0.0) for both Pt (type 2) and Au (type 1) atoms at the beginning.

When I write out the output data (id mol type q x y z vx vy vz), I see that Pt atoms have different charge within themselves ( 0 and 1.79769e+308)


For example


ITEM: ATOMS id mol type q x y z vx vy vz 
....
108 1 2 1.79769e+308 12.7449 11.0262 7.96111 -0.574294 0.533616 -2.34751 
109 1 2 1.79769e+308 10.3897 10.1799 8.03227 -4.18462 -0.821569 -0.280544 
110 1 1 0 9.40457 11.6813 15.9241 -1.56762 -0.498689 -2.22995 
111 1 1 0 9.57487 9.06232 15.9039 -1.28628 -0.801723 -0.0989734 
112 1 1 0 5.78286 11.3469 12.3917 -1.2633 3.07167 -1.09409 
113 1 2 1.79769e+308 8.26107 10.3445 10.7452 0.0350916 -3.07806 -1.80724 
114 1 1 0 12.9521 11.5441 12.4626 4.30217 2.5174 1.61667 
115 1 1 0 15.473 9.62439 8.16657 -0.555348 -0.226016 -1.14661 
116 1 1 0 7.692 13.7084 15.9559 0.398798 -0.215037 -0.31331 
117 1 1 0 12.0989 9.86795 15.324 0.394699 1.99024 -1.81806 
118 1 2 0 8.8011 12.4296 8.75717 1.55424 2.08783 1.10326 
119 1 1 0 16.8601 9.2923 14.2775 -2.5053 -3.25283 1.97384 
120 1 2 0 11.1362 13.0917 7.87464 -0.27749 -0.872185 0.901209 
121 1 2 0 12.6091 12.4533 16.7869 2.84071 -0.712624 0.620648 

Could you please explain to me why Pt atoms are assigned with different charges like this?

​there is not enough information here to make any specific suggestion.

axel​

 


Thank you.

Sincerely,

Anh




------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...655....net
https://lists.sourceforge.net/lists/listinfo/lammps-users




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