Commit 6b5bf887 authored by Adam Fekete's avatar Adam Fekete

merge

Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/analytics-tools-forcefield
parents fd6fde15 152845c4
This diff is collapsed.
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 on Mon Jan 16 17:14:31 GMT 2017
64 atoms
1 atom types
# -6.877200 6.877200 xlo xhi
# -6.877200 6.877200 ylo yhi
# -6.877200 6.877200 zlo zhi
-5.431 5.431 xlo xhi
-5.431 5.431 ylo yhi
-5.431 5.431 zlo zhi
# Pair Coeffs
#
# 1 Si
Masses
1 28.085501 # Si
Atoms
1 1 1 0.000000 -4.752000 -4.752000 -4.752000 # Si
2 1 1 0.000000 -4.752000 -2.037000 -2.037000 # Si
3 1 1 0.000000 -2.036999 -4.752000 -2.037000 # Si
4 1 1 0.000000 -2.036999 -2.037000 -4.752000 # Si
5 1 1 0.000000 -3.393999 -3.394000 -3.394000 # Si
6 1 1 0.000000 -3.393999 -0.679000 -0.679000 # Si
7 1 1 0.000000 -0.678999 -3.394000 -0.679000 # Si
8 1 1 0.000000 -0.678999 -0.679000 -3.394000 # Si
9 1 1 0.000000 -4.752000 -4.752000 0.679000 # Si
10 1 1 0.000000 -4.752000 -2.037000 3.394000 # Si
11 1 1 0.000000 -2.036999 -4.752000 3.394000 # Si
12 1 1 0.000000 -2.036999 -2.037000 0.679000 # Si
13 1 1 0.000000 -3.393999 -3.394000 2.037000 # Si
14 1 1 0.000000 -3.393999 -0.679000 4.752000 # Si
15 1 1 0.000000 -0.678999 -3.394000 4.752000 # Si
16 1 1 0.000000 -0.678999 -0.679000 2.037000 # Si
17 1 1 0.000000 -4.752000 0.679000 -4.752000 # Si
18 1 1 0.000000 -4.752000 3.394000 -2.037000 # Si
19 1 1 0.000000 -2.036999 0.679000 -2.037000 # Si
20 1 1 0.000000 -2.036999 3.394000 -4.752000 # Si
21 1 1 0.000000 -3.393999 2.037000 -3.394000 # Si
22 1 1 0.000000 -3.393999 4.752000 -0.679000 # Si
23 1 1 0.000000 -0.678999 2.037000 -0.679000 # Si
24 1 1 0.000000 -0.678999 4.752000 -3.394000 # Si
25 1 1 0.000000 -4.752000 0.679000 0.679000 # Si
26 1 1 0.000000 -4.752000 3.394000 3.394000 # Si
27 1 1 0.000000 -2.036999 0.679000 3.394000 # Si
28 1 1 0.000000 -2.036999 3.394000 0.679000 # Si
29 1 1 0.000000 -3.393999 2.037000 2.037000 # Si
30 1 1 0.000000 -3.393999 4.752000 4.752000 # Si
31 1 1 0.000000 -0.678999 2.037000 4.752000 # Si
32 1 1 0.000000 -0.678999 4.752000 2.037000 # Si
33 1 1 0.000000 0.679001 -4.752000 -4.752000 # Si
34 1 1 0.000000 0.679001 -2.037000 -2.037000 # Si
35 1 1 0.000000 3.394001 -4.752000 -2.037000 # Si
36 1 1 0.000000 3.394001 -2.037000 -4.752000 # Si
37 1 1 0.000000 2.037001 -3.394000 -3.394000 # Si
38 1 1 0.000000 2.037001 -0.679000 -0.679000 # Si
39 1 1 0.000000 4.752001 -3.394000 -0.679000 # Si
40 1 1 0.000000 4.752001 -0.679000 -3.394000 # Si
41 1 1 0.000000 0.679001 -4.752000 0.679000 # Si
42 1 1 0.000000 0.679001 -2.037000 3.394000 # Si
43 1 1 0.000000 3.394001 -4.752000 3.394000 # Si
44 1 1 0.000000 3.394001 -2.037000 0.679000 # Si
45 1 1 0.000000 2.037001 -3.394000 2.037000 # Si
46 1 1 0.000000 2.037001 -0.679000 4.752000 # Si
47 1 1 0.000000 4.752001 -3.394000 4.752000 # Si
48 1 1 0.000000 4.752001 -0.679000 2.037000 # Si
49 1 1 0.000000 0.679001 0.679000 -4.752000 # Si
50 1 1 0.000000 0.679001 3.394000 -2.037000 # Si
51 1 1 0.000000 3.394001 0.679000 -2.037000 # Si
52 1 1 0.000000 3.394001 3.394000 -4.752000 # Si
53 1 1 0.000000 2.037001 2.037000 -3.394000 # Si
54 1 1 0.000000 2.037001 4.752000 -0.679000 # Si
55 1 1 0.000000 4.752001 2.037000 -0.679000 # Si
56 1 1 0.000000 4.752001 4.752000 -3.394000 # Si
57 1 1 0.000000 0.679001 0.679000 0.679000 # Si
58 1 1 0.000000 0.679001 3.394000 3.394000 # Si
59 1 1 0.000000 3.394001 0.679000 3.394000 # Si
60 1 1 0.000000 3.394001 3.394000 0.679000 # Si
61 1 1 0.000000 2.037001 2.037000 2.037000 # Si
62 1 1 0.000000 2.037001 4.752000 4.752000 # Si
63 1 1 0.000000 4.752001 2.037000 4.752000 # Si
64 1 1 0.000000 4.752001 4.752000 2.037000 # Si
# 64 Si atom at 1200K
# ---------- Initialize Simulation ------------
units metal
boundary p p p
dimension 3
# ---------- Create Atoms ---------------------
atom_style full
read_data data.silicon
# ---------- Define Interatomic Potential -----
# force field parameters
pair_style sw
pair_coeff * * si.sw Si
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# ---------- Define Settings -------------------
# temperature
variable t_target equal 1200.0
# ---------- Run --------------------
velocity all create ${t_target} 12345 mom yes rot yes dist gaussian
fix 1 all nve
fix 2 all langevin ${t_target} ${t_target} 0.1 1
thermo 10
timestep 1.0e-3
run 1000
unfix 1
unfix 2
# ---------- Run --------------------
dump myDump all custom 10 Si_1200_dump.atom id type x y z fx fy fz
fix 1 all nvt temp ${t_target} ${t_target} 0.1
run 10000
unfix 1
# ---------- Run --------------------
fix 1 all npt temp ${t_target} ${t_target} 0.1 iso 1.0 1.0 1000.0
run 10000
This diff is collapsed.
# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985)
# Stillinger-Weber parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
# epsilon = eV; sigma = Angstroms
# other quantities are unitless
# format of a single entry (one or more lines):
# element 1, element 2, element 3,
# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
# Here are the original parameters in metal units, for Silicon from:
#
# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985)
#
Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333
7.049556277 0.6022245584 4.0 0.0 0.0
This diff is collapsed.
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 on Mon Jan 16 17:14:31 GMT 2017
64 atoms
1 atom types
# -6.877200 6.877200 xlo xhi
# -6.877200 6.877200 ylo yhi
# -6.877200 6.877200 zlo zhi
-5.431 5.431 xlo xhi
-5.431 5.431 ylo yhi
-5.431 5.431 zlo zhi
# Pair Coeffs
#
# 1 Si
Masses
1 28.085501 # Si
Atoms
1 1 1 0.000000 -4.752000 -4.752000 -4.752000 # Si
2 1 1 0.000000 -4.752000 -2.037000 -2.037000 # Si
3 1 1 0.000000 -2.036999 -4.752000 -2.037000 # Si
4 1 1 0.000000 -2.036999 -2.037000 -4.752000 # Si
5 1 1 0.000000 -3.393999 -3.394000 -3.394000 # Si
6 1 1 0.000000 -3.393999 -0.679000 -0.679000 # Si
7 1 1 0.000000 -0.678999 -3.394000 -0.679000 # Si
8 1 1 0.000000 -0.678999 -0.679000 -3.394000 # Si
9 1 1 0.000000 -4.752000 -4.752000 0.679000 # Si
10 1 1 0.000000 -4.752000 -2.037000 3.394000 # Si
11 1 1 0.000000 -2.036999 -4.752000 3.394000 # Si
12 1 1 0.000000 -2.036999 -2.037000 0.679000 # Si
13 1 1 0.000000 -3.393999 -3.394000 2.037000 # Si
14 1 1 0.000000 -3.393999 -0.679000 4.752000 # Si
15 1 1 0.000000 -0.678999 -3.394000 4.752000 # Si
16 1 1 0.000000 -0.678999 -0.679000 2.037000 # Si
17 1 1 0.000000 -4.752000 0.679000 -4.752000 # Si
18 1 1 0.000000 -4.752000 3.394000 -2.037000 # Si
19 1 1 0.000000 -2.036999 0.679000 -2.037000 # Si
20 1 1 0.000000 -2.036999 3.394000 -4.752000 # Si
21 1 1 0.000000 -3.393999 2.037000 -3.394000 # Si
22 1 1 0.000000 -3.393999 4.752000 -0.679000 # Si
23 1 1 0.000000 -0.678999 2.037000 -0.679000 # Si
24 1 1 0.000000 -0.678999 4.752000 -3.394000 # Si
25 1 1 0.000000 -4.752000 0.679000 0.679000 # Si
26 1 1 0.000000 -4.752000 3.394000 3.394000 # Si
27 1 1 0.000000 -2.036999 0.679000 3.394000 # Si
28 1 1 0.000000 -2.036999 3.394000 0.679000 # Si
29 1 1 0.000000 -3.393999 2.037000 2.037000 # Si
30 1 1 0.000000 -3.393999 4.752000 4.752000 # Si
31 1 1 0.000000 -0.678999 2.037000 4.752000 # Si
32 1 1 0.000000 -0.678999 4.752000 2.037000 # Si
33 1 1 0.000000 0.679001 -4.752000 -4.752000 # Si
34 1 1 0.000000 0.679001 -2.037000 -2.037000 # Si
35 1 1 0.000000 3.394001 -4.752000 -2.037000 # Si
36 1 1 0.000000 3.394001 -2.037000 -4.752000 # Si
37 1 1 0.000000 2.037001 -3.394000 -3.394000 # Si
38 1 1 0.000000 2.037001 -0.679000 -0.679000 # Si
39 1 1 0.000000 4.752001 -3.394000 -0.679000 # Si
40 1 1 0.000000 4.752001 -0.679000 -3.394000 # Si
41 1 1 0.000000 0.679001 -4.752000 0.679000 # Si
42 1 1 0.000000 0.679001 -2.037000 3.394000 # Si
43 1 1 0.000000 3.394001 -4.752000 3.394000 # Si
44 1 1 0.000000 3.394001 -2.037000 0.679000 # Si
45 1 1 0.000000 2.037001 -3.394000 2.037000 # Si
46 1 1 0.000000 2.037001 -0.679000 4.752000 # Si
47 1 1 0.000000 4.752001 -3.394000 4.752000 # Si
48 1 1 0.000000 4.752001 -0.679000 2.037000 # Si
49 1 1 0.000000 0.679001 0.679000 -4.752000 # Si
50 1 1 0.000000 0.679001 3.394000 -2.037000 # Si
51 1 1 0.000000 3.394001 0.679000 -2.037000 # Si
52 1 1 0.000000 3.394001 3.394000 -4.752000 # Si
53 1 1 0.000000 2.037001 2.037000 -3.394000 # Si
54 1 1 0.000000 2.037001 4.752000 -0.679000 # Si
55 1 1 0.000000 4.752001 2.037000 -0.679000 # Si
56 1 1 0.000000 4.752001 4.752000 -3.394000 # Si
57 1 1 0.000000 0.679001 0.679000 0.679000 # Si
58 1 1 0.000000 0.679001 3.394000 3.394000 # Si
59 1 1 0.000000 3.394001 0.679000 3.394000 # Si
60 1 1 0.000000 3.394001 3.394000 0.679000 # Si
61 1 1 0.000000 2.037001 2.037000 2.037000 # Si
62 1 1 0.000000 2.037001 4.752000 4.752000 # Si
63 1 1 0.000000 4.752001 2.037000 4.752000 # Si
64 1 1 0.000000 4.752001 4.752000 2.037000 # Si
# 64 Si atom at 2000K
# ---------- Initialize Simulation ------------
units metal
boundary p p p
dimension 3
# ---------- Create Atoms ---------------------
atom_style full
read_data data.silicon
# ---------- Define Interatomic Potential -----
# force field parameters
pair_style sw
pair_coeff * * si.sw Si
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# ---------- Define Settings -------------------
# temperature
variable t_target equal 2000.0
# ---------- Run --------------------
velocity all create ${t_target} 12345 mom yes rot yes dist gaussian
fix 1 all nve
fix 2 all langevin ${t_target} ${t_target} 0.1 1
thermo 10
timestep 1.0e-3
run 1000
unfix 1
unfix 2
# ---------- Run --------------------
dump myDump all custom 10 Si_2000_dump.atom id type x y z fx fy fz
fix 1 all nvt temp ${t_target} ${t_target} 0.1
run 10000
unfix 1
# ---------- Run --------------------
fix 1 all npt temp ${t_target} ${t_target} 0.1 iso 1.0 1.0 1000.0
run 10000
This diff is collapsed.
# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985)
# Stillinger-Weber parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
# epsilon = eV; sigma = Angstroms
# other quantities are unitless
# format of a single entry (one or more lines):
# element 1, element 2, element 3,
# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
# Here are the original parameters in metal units, for Silicon from:
#
# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985)
#
Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333
7.049556277 0.6022245584 4.0 0.0 0.0
This diff is collapsed.
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 on Mon Jan 16 17:14:31 GMT 2017
64 atoms
1 atom types
# -6.877200 6.877200 xlo xhi
# -6.877200 6.877200 ylo yhi
# -6.877200 6.877200 zlo zhi
-5.431 5.431 xlo xhi
-5.431 5.431 ylo yhi
-5.431 5.431 zlo zhi
# Pair Coeffs
#
# 1 Si
Masses
1 28.085501 # Si
Atoms
1 1 1 0.000000 -4.752000 -4.752000 -4.752000 # Si
2 1 1 0.000000 -4.752000 -2.037000 -2.037000 # Si
3 1 1 0.000000 -2.036999 -4.752000 -2.037000 # Si
4 1 1 0.000000 -2.036999 -2.037000 -4.752000 # Si
5 1 1 0.000000 -3.393999 -3.394000 -3.394000 # Si
6 1 1 0.000000 -3.393999 -0.679000 -0.679000 # Si
7 1 1 0.000000 -0.678999 -3.394000 -0.679000 # Si
8 1 1 0.000000 -0.678999 -0.679000 -3.394000 # Si
9 1 1 0.000000 -4.752000 -4.752000 0.679000 # Si
10 1 1 0.000000 -4.752000 -2.037000 3.394000 # Si
11 1 1 0.000000 -2.036999 -4.752000 3.394000 # Si
12 1 1 0.000000 -2.036999 -2.037000 0.679000 # Si
13 1 1 0.000000 -3.393999 -3.394000 2.037000 # Si
14 1 1 0.000000 -3.393999 -0.679000 4.752000 # Si
15 1 1 0.000000 -0.678999 -3.394000 4.752000 # Si
16 1 1 0.000000 -0.678999 -0.679000 2.037000 # Si
17 1 1 0.000000 -4.752000 0.679000 -4.752000 # Si
18 1 1 0.000000 -4.752000 3.394000 -2.037000 # Si
19 1 1 0.000000 -2.036999 0.679000 -2.037000 # Si
20 1 1 0.000000 -2.036999 3.394000 -4.752000 # Si
21 1 1 0.000000 -3.393999 2.037000 -3.394000 # Si
22 1 1 0.000000 -3.393999 4.752000 -0.679000 # Si
23 1 1 0.000000 -0.678999 2.037000 -0.679000 # Si
24 1 1 0.000000 -0.678999 4.752000 -3.394000 # Si
25 1 1 0.000000 -4.752000 0.679000 0.679000 # Si
26 1 1 0.000000 -4.752000 3.394000 3.394000 # Si
27 1 1 0.000000 -2.036999 0.679000 3.394000 # Si
28 1 1 0.000000 -2.036999 3.394000 0.679000 # Si
29 1 1 0.000000 -3.393999 2.037000 2.037000 # Si
30 1 1 0.000000 -3.393999 4.752000 4.752000 # Si
31 1 1 0.000000 -0.678999 2.037000 4.752000 # Si
32 1 1 0.000000 -0.678999 4.752000 2.037000 # Si
33 1 1 0.000000 0.679001 -4.752000 -4.752000 # Si
34 1 1 0.000000 0.679001 -2.037000 -2.037000 # Si
35 1 1 0.000000 3.394001 -4.752000 -2.037000 # Si
36 1 1 0.000000 3.394001 -2.037000 -4.752000 # Si
37 1 1 0.000000 2.037001 -3.394000 -3.394000 # Si
38 1 1 0.000000 2.037001 -0.679000 -0.679000 # Si
39 1 1 0.000000 4.752001 -3.394000 -0.679000 # Si
40 1 1 0.000000 4.752001 -0.679000 -3.394000 # Si
41 1 1 0.000000 0.679001 -4.752000 0.679000 # Si
42 1 1 0.000000 0.679001 -2.037000 3.394000 # Si
43 1 1 0.000000 3.394001 -4.752000 3.394000 # Si
44 1 1 0.000000 3.394001 -2.037000 0.679000 # Si
45 1 1 0.000000 2.037001 -3.394000 2.037000 # Si
46 1 1 0.000000 2.037001 -0.679000 4.752000 # Si
47 1 1 0.000000 4.752001 -3.394000 4.752000 # Si
48 1 1 0.000000 4.752001 -0.679000 2.037000 # Si
49 1 1 0.000000 0.679001 0.679000 -4.752000 # Si
50 1 1 0.000000 0.679001 3.394000 -2.037000 # Si
51 1 1 0.000000 3.394001 0.679000 -2.037000 # Si
52 1 1 0.000000 3.394001 3.394000 -4.752000 # Si
53 1 1 0.000000 2.037001 2.037000 -3.394000 # Si
54 1 1 0.000000 2.037001 4.752000 -0.679000 # Si
55 1 1 0.000000 4.752001 2.037000 -0.679000 # Si
56 1 1 0.000000 4.752001 4.752000 -3.394000 # Si
57 1 1 0.000000 0.679001 0.679000 0.679000 # Si
58 1 1 0.000000 0.679001 3.394000 3.394000 # Si
59 1 1 0.000000 3.394001 0.679000 3.394000 # Si
60 1 1 0.000000 3.394001 3.394000 0.679000 # Si
61 1 1 0.000000 2.037001 2.037000 2.037000 # Si
62 1 1 0.000000 2.037001 4.752000 4.752000 # Si
63 1 1 0.000000 4.752001 2.037000 4.752000 # Si
64 1 1 0.000000 4.752001 4.752000 2.037000 # Si
This diff is collapsed.
This diff is collapsed.
# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985)
# Stillinger-Weber parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
# epsilon = eV; sigma = Angstroms
# other quantities are unitless
# format of a single entry (one or more lines):
# element 1, element 2, element 3,
# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
# Here are the original parameters in metal units, for Silicon from:
#
# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985)
#
Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333
7.049556277 0.6022245584 4.0 0.0 0.0
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
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