Commit a3a0c9b1 authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #570 from akohlmey/collected-small-changes 

Collected small changes
parents b64849d5 de8d417a

doc/src/fix_rigid.txt

+3 −2
Original line number Diff line number Diff line
@@ -212,8 +212,9 @@ pour"_fix_pour.html. 
For bodystyle {single} the entire fix group of atoms is treated as one

rigid body.  This option is only allowed for the {rigid} styles.



For bodystyle {molecule}, each set of atoms in the fix group with a

different molecule ID is treated as a rigid body.  This option is

For bodystyle {molecule}, atoms are grouped into rigid bodies by their

respective molecule IDs: each set of atoms in the fix group with the

same molecule ID is treated as a different rigid body.  This option is

allowed for both the {rigid} and {rigid/small} styles.  Note that

atoms with a molecule ID = 0 will be treated as a single rigid body.

For a system with atomic solvent (typically this is atoms with

examples/README

+2 −3
Original line number Diff line number Diff line
@@ -37,9 +37,8 @@ produce dump snapshots of the running simulation in any of 3 formats. 


If you uncomment the dump command in the input script, a text dump

file will be produced, which can be animated by various visualization

programs (see http://lammps.sandia.gov/viz.html) such as VMD or

AtomEye.  It can also be animated using the xmovie tool described in

the Additional Tools section of the LAMMPS documentation.

programs (see http://lammps.sandia.gov/viz.html) such as Ovito, VMD,

or AtomEye.



If you uncomment the dump image command in the input script, and

assuming you have built LAMMPS with a JPG library, JPG snapshot images

src/KSPACE/pppm.cpp

+5 −0
Original line number Diff line number Diff line
@@ -95,6 +95,11 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), 
  MPI_Comm_rank(world,&me);

  MPI_Comm_size(world,&nprocs);



  nfft_both = 0;

  nxhi_in = nxlo_in = nxhi_out = nxlo_out = 0;

  nyhi_in = nylo_in = nyhi_out = nylo_out = 0;

  nzhi_in = nzlo_in = nzhi_out = nzlo_out = 0;



  density_brick = vdx_brick = vdy_brick = vdz_brick = NULL;

  density_fft = NULL;

  u_brick = NULL;

src/KSPACE/pppm_disp.cpp

+7 −0
Original line number Diff line number Diff line
@@ -121,6 +121,13 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), 


  MPI_Comm_rank(world,&me);

  MPI_Comm_size(world,&nprocs);

  nfft_both = nfft_both_6 = 0;

  nxhi_in = nxlo_in = nxhi_out = nxlo_out = 0;

  nyhi_in = nylo_in = nyhi_out = nylo_out = 0;

  nzhi_in = nzlo_in = nzhi_out = nzlo_out = 0;

  nxhi_in_6 = nxlo_in_6 = nxhi_out_6 = nxlo_out_6 = 0;

  nyhi_in_6 = nylo_in_6 = nyhi_out_6 = nylo_out_6 = 0;

  nzhi_in_6 = nzlo_in_6 = nzhi_out_6 = nzlo_out_6 = 0;



  csumflag = 0;

  B = NULL;

src/RIGID/fix_rigid.cpp

+1 −1
Original line number Diff line number Diff line
@@ -949,7 +949,7 @@ void FixRigid::enforce2d() 
    angmom[ibody][1] = 0.0;

    omega[ibody][0] = 0.0;

    omega[ibody][1] = 0.0;

    if (langflag) {

    if (langflag && langextra) {

      langextra[ibody][2] = 0.0;

      langextra[ibody][3] = 0.0;

      langextra[ibody][4] = 0.0;

CRA Git | Maintained and supported by SUSTech CRA and CCSE