Merge pull request #847 from akohlmey/collected-small-changes

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

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

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

LAMMPS data file from restart file: timestep = 1, procs = 1

60 atoms

2 atom types

-2.1 2.1 xlo xhi

-2.1 2.1 ylo yhi

0 25.5790000000 zlo zhi

Masses

1 12.01

2 1.00794

Atoms

1 1 0.0000000000 0.0000000000 0.0000000000

2 2 0.9010066786 -0.6310205743 0.0000000000

3 2 -0.9010066786 -0.6310205743 0.0000000000

4 1 0.0000000000 0.8470061967 1.2789591482

5 2 0.9010066786 1.4780267710 1.2789591482

6 2 -0.9010066786 1.4780267710 1.2789591482

7 1 0.0000000000 0.0000000000 2.5579182965

8 2 0.9010066786 -0.6310205743 2.5579182965

9 2 -0.9010066786 -0.6310205743 2.5579182965

10 1 0.0000000000 0.8470061967 3.8368774447

11 2 0.9010066786 1.4780267710 3.8368774447

12 2 -0.9010066786 1.4780267710 3.8368774447

13 1 0.0000000000 0.0000000000 5.1158365929

14 2 0.9010066786 -0.6310205743 5.1158365929

15 2 -0.9010066786 -0.6310205743 5.1158365929

16 1 0.0000000000 0.8470061967 6.3947957411

17 2 0.9010066786 1.4780267710 6.3947957411

18 2 -0.9010066786 1.4780267710 6.3947957411

19 1 0.0000000000 0.0000000000 7.6737548894

20 2 0.9010066786 -0.6310205743 7.6737548894

21 2 -0.9010066786 -0.6310205743 7.6737548894

22 1 0.0000000000 0.8470061967 8.9527140376

23 2 0.9010066786 1.4780267710 8.9527140376

24 2 -0.9010066786 1.4780267710 8.9527140376

25 1 0.0000000000 0.0000000000 10.2316731858

26 2 0.9010066786 -0.6310205743 10.2316731858

27 2 -0.9010066786 -0.6310205743 10.2316731858

28 1 0.0000000000 0.8470061967 11.5106323340

29 2 0.9010066786 1.4780267710 11.5106323340

30 2 -0.9010066786 1.4780267710 11.5106323340

31 1 0.0000000000 0.0000000000 12.7895914823

32 2 0.9010066786 -0.6310205743 12.7895914823

33 2 -0.9010066786 -0.6310205743 12.7895914823

34 1 0.0000000000 0.8470061967 14.0685506305

35 2 0.9010066786 1.4780267710 14.0685506305

36 2 -0.9010066786 1.4780267710 14.0685506305

37 1 0.0000000000 0.0000000000 15.3475097787

38 2 0.9010066786 -0.6310205743 15.3475097787

39 2 -0.9010066786 -0.6310205743 15.3475097787

40 1 0.0000000000 0.8470061967 16.6264689269

41 2 0.9010066786 1.4780267710 16.6264689269

42 2 -0.9010066786 1.4780267710 16.6264689269

43 1 0.0000000000 0.0000000000 17.9054280752

44 2 0.9010066786 -0.6310205743 17.9054280752

45 2 -0.9010066786 -0.6310205743 17.9054280752

46 1 0.0000000000 0.8470061967 19.1843872234

47 2 0.9010066786 1.4780267710 19.1843872234

48 2 -0.9010066786 1.4780267710 19.1843872234

49 1 0.0000000000 0.0000000000 20.4633463716

50 2 0.9010066786 -0.6310205743 20.4633463716

51 2 -0.9010066786 -0.6310205743 20.4633463716

52 1 0.0000000000 0.8470061967 21.7423055198

53 2 0.9010066786 1.4780267710 21.7423055198

54 2 -0.9010066786 1.4780267710 21.7423055198

55 1 0.0000000000 0.0000000000 23.0212646681

56 2 0.9010066786 -0.6310205743 23.0212646681

57 2 -0.9010066786 -0.6310205743 23.0212646681

58 1 0.0000000000 0.8470061967 24.3002238163

59 2 0.9010066786 1.4780267710 24.3002238163

60 2 -0.9010066786 1.4780267710 24.3002238163