Commit 69860a79 authored by jguenole's avatar jguenole
Browse files

Merge branch 'master' into adaptglok

parents d4e27c83 28c03e45

.github/CODEOWNERS

+44 −6
Changes for .github/CODEOWNERS: 44 added lines, 6 removed lines.
Original line number Diff line number Diff line
@@ -9,13 +9,51 @@ lib/kokkos/* @stanmoore1 
lib/molfile/*         @akohlmey

lib/qmmm/*            @akohlmey

lib/vtk/*             @rbberger

lib/kim/*             @ellio167



# packages

src/KOKKOS            @stanmoore1

src/USER-CGSDK        @akohlmey

src/USER-COLVARS      @giacomofiorin

src/USER-OMP          @akohlmey

src/USER-QMMM         @akohlmey

# whole packages

src/COMPRESS/*        @akohlmey

src/GPU/*             @ndtrung81

src/KOKKOS/*          @stanmoore1

src/KIM/*             @ellio167

src/LATTE/*           @cnegre

src/SPIN/*            @julient31

src/USER-CGDNA/*      @ohenrich

src/USER-CGSDK/*      @akohlmey

src/USER-COLVARS/*    @giacomofiorin

src/USER-DPD/*        @timattox

src/USER-INTEL/*      @wmbrownintel

src/USER-MANIFOLD/*   @Pakketeretet2

src/USER-MEAMC/*      @martok

src/USER-MOFFF/*      @hheenen

src/USER-MOLFILE/*    @akohlmey

src/USER-NETCDF/*     @pastewka

src/USER-PHONON/*     @lingtikong

src/USER-OMP/*        @akohlmey

src/USER-QMMM/*       @akohlmey

src/USER-REAXC/*      @hasanmetin

src/USER-TALLY/*      @akohlmey

src/USER-UEF/*        @danicholson

src/USER-VTK/*        @rbberger



# individual files in packages

src/GPU/pair_vashishta_gpu.*        @andeplane

src/KOKKOS/pair_vashishta_kokkos.*  @andeplane

src/MANYBODY/pair_vashishta_table.* @andeplane

src/USER-MISC/fix_bond_react.*      @jrgissing

src/USER-MISC/*_grem.*              @dstelter92



# tools

tools/msi2lmp/*       @akohlmey

tools/emacs/*         @HaoZeke



# cmake

cmake/*               @junghans @rbberger



# python

python/*              @rbberger



# docs

doc/utils/*/*         @rbberger

doc/Makefile          @rbberger

doc/README            @rbberger

README

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Changes for README: 1 added line, 1 removed line.
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@@ -25,7 +25,7 @@ The LAMMPS distribution includes the following files and directories: 
README			   this file

LICENSE			   the GNU General Public License (GPL)

bench			   benchmark problems

couple			   code coupling examples using LAMMPS as a library

cmake			   CMake build system

doc			   documentation

examples		   simple test problems

lib			   libraries LAMMPS can be linked with

bench/POTENTIALS/CdTe.bop

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elements:

   2

  48   1.124118e+02 Cd

  52   1.276030e+02 Te



global:

  1.00e-05   1.00e-05   1.00e-05   1.00e-05   1.00e-05   1.00e-03   1.00e-05

  2   9.900000e-01   1.000000e-02

  2.0 0.625  1

  1.573798e+01   1.137622e+00   2.087779e+00

  2.218068e+01   2.689731e+00

  2.000000e+00   0.000000e+00



ptrs:

  0.000000e+00   1.000000e+00   4.200000e-01

  0.000000e+00   1.000000e+00   4.606863e-01



pairs:

  3.127600e+00   3.127600e+00   3.730300e+00   4.333000e+00

  3.263155e+00   1.553883e+00   2.800000e+00

  1.863695e-01   2.383177e-01   9.759853e-02

  0.000000e+00   5.611298e-01   0.000000e+00

  1.000000e+00   1.000000e+00   0.000000e+00

  4.318628e-01   1.500000e+01   1.000000e+06

  3.127600e+00   3.127600e+00   4.013800e+00   4.900000e+00

  2.587831e+00   1.287478e+00   2.811251e+00

  6.314400e-01   8.252896e-01   3.174259e-02

  0.000000e+00   1.286955e+00   0.000000e+00

  1.000000e+00   1.000000e+00   0.000000e+00

  5.000000e-01   0.000000e+00   1.000000e+06

  3.162600e+00   3.162600e+00   3.804600e+00   4.446500e+00

  2.458846e+00   1.223306e+00   2.799998e+00

  8.769118e-01   7.826353e-01   5.312050e-01

  0.000000e+00   1.014809e+00   0.000000e+00

  1.000000e+00   1.000000e+00   0.000000e+00

  3.312269e-01  -2.860190e+00   1.000000e+06



tris:

  3.968701e-01   8.810195e-01  -2.778897e-01

 -1.007128e-01  10.000000e-01   1.007128e-01

  2.007322e-01   6.000000e-01   1.992678e-01

  2.095238e-01   6.000000e-01   1.904762e-01

  3.928496e-03   9.999272e-01  -3.855665e-03

  1.171817e-01   8.348116e-01   4.800670e-02

bench/POTENTIALS/CdTe.bop.table

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bench/POTENTIALS/README

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@@ -5,7 +5,7 @@ the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench). 


Examples are shown below of how to run these scripts.  Log files for

running them on 1 and 4 processors of a Linux box are included in the

directory.  This assumes that the executable lmp_linux has been built

directory.  This assumes that the executable lmp_mpi has been built

with the appropriate packages installed in order to run with a

particular potential.  For the ReaxFF potential invoked by the in.reax

script, you should build the Fortran ReaxFF library in lib/reax, using
@@ -15,18 +15,10 @@ the in.reax file. 
Any potential parameter file(s) used by the input scripts are also

included in this directory.



Note that some of the input scripts read data files of atomic

coordinates via the "read_data" command.  Those data files are NOT

included in this directory, to make the LAMMPS download tarball

smaller.  They are available on the Benchmark page of the LAMMPS WWW

site (lammps.sandia.gov/bench), via the tarball link in the table

under the Potentials section.  If you download and unpack the tarball

for a particular potential, the data file is included.



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



lmp_linux < in.fene

lmp_linux < in.tersoff

lmp_mpi -in in.fene

lmp_mpi -in in.tersoff



mpirun -np 4 lmp_linux < in.fene

mpirun -np 4 lmp_linux < in.protein
 
mpirun -np 4 lmp_mpi -in in.fene

mpirun -np 4 lmp_mpi -in in.protein

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