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Re: [lammps-users] Fix shake command issue
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Re: [lammps-users] Fix shake command issue


From: Michał Kański <michal.kanski@...2460...>
Date: Thu, 28 Sep 2017 21:59:24 +0000

Fix shake is a part of the RIGID package (as the manual states). Did you compile LAMMPS with it?

Michal


On 28 September 2017 13:37:51 CEST, Christos Bardas - 3ME <C.Bardas@...1427...> wrote:
Dear Sir/Madam,

I am trying to simulate a rigid molecule of water model TIP4P/2005 using the fix shake command
in NPT and it keeps comes the following error even for serial or parallel program and also in a pc or
a cluster.

The following error is:

LAMMPS (11 Aug 2017)
Reading data file ...
  orthogonal box = (0 0 0) to (14 14 14)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  2 bonds
  reading angles ...
  1 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:   0          0          0
  special bond factors coul: 0          0          0
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
Replicating atoms ...
  orthogonal box = (0 0 0) to (98 98 98)
  1 by 1 by 1 MPI processor grid
  1029 atoms
  686 bonds
  343 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:   0          0          0
  special bond factors coul: 0          0          0
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
686 atoms in group hydrogen
343 atoms in group oxygen
ERROR: Unknown fix style shake (../modify.cpp:854)
Last command: fix constrain all shake 0.0001 100 0 b 1 a 1

Thanks for your time. I am looking forward to your answer.

Best regards,
Chris