LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] (no subject)
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] (no subject)


From: Imanuel Kristanto <imanuelkristanto@...24...>
Date: Wed, 23 Aug 2017 20:37:06 +0900

please reply to the mailing list not directly to me.
I think Axel has given a better suggestion on this.

Nonetheless, I want to highlight that your group command is weird, where you listed same atom type on different groups. I suggest you to review the documentation. http://lammps.sandia.gov/doc/group.html 

On Wed, Aug 23, 2017 at 7:52 PM, sanchari bhatt <sanchari789byc@...24...> wrote:

thank you sir,

but after using group command it is still showing error
ERROR: More than one fix shake (../fix_shake.cpp:321)

group water type 1 2 2
group ionic type 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16



fix SHAKE ionic shake 0.0001 20 0 b 5 6 7

fix water_shake water shake 0.0001 20 0 b 1 a 1 mol H2O


On Wed, Aug 23, 2017 at 1:01 PM, Imanuel Kristanto <imanuelkristanto@...24...> wrote:
Please check the doc page again

syntax for fix SHAKE: fix ID group-ID style tol iter N constraint values ... keyword value ... 

You can use group to separate ionic-liquid and water, then apply utilize that group ID separately.
In your case, you apply both fixes on the same group as highlighted(i.e. all group) that's why lammps gave that error message.


On Wed, Aug 23, 2017 at 1:47 PM, sanchari bhatt <sanchari789byc@...24...> wrote:
hello users!!

i want to add water molecules in ionicliquid i am using molecule command to add water molecule but unable to add fix shake as because

i am using fix shake fix SHAKE all shake 0.0001 20 0 b 5 6 7 for my ionicliquid now unable to use again this fix shake for water molecule
fix water_shake all shake 0.0001 20 0 b 1 a 1 mol H2O


Shake Flags

1 1
2 1
3 1

Shake Atoms

1 1 2 3
2 1 2 3
3 1 2 3

Shake Bond Types

1 1 1 1
2 1 1 1
3 1 1 1



what shall i do to add both this commands...as i needed to add both for my ionicliquid and water.
ERROR: More than one fix shake (../fix_shake.cpp:321)


is there any provision in lammps to do so??

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




--
Best Regards,
Kristanto




--
Best Regards,
Kristanto