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update the bop potential file and input

This commit is contained in:
Axel Kohlmeyer 2018-03-21 19:40:03 -04:00
parent a585871251
commit a19f550c1e
3 changed files with 4838 additions and 57 deletions
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44
bench/POTENTIALS/CdTe.bop
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@ -1,44 +0,0 @@
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

4833
bench/POTENTIALS/CdTe.bop.table Normal file
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18
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