Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
P
parser-lammps
Manage
Activity
Members
Code
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Deploy
Releases
Model registry
Analyze
Contributor analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
This is an archived project. Repository and other project resources are read-only.
Show more breadcrumbs
nomad-lab
parser-lammps
Commits
0a32eed2
Commit
0a32eed2
authored
8 years ago
by
Adam Fekete
Browse files
Options
Downloads
Patches
Plain Diff
more test examples
parent
1f5e7a4a
No related branches found
No related tags found
No related merge requests found
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
test/examples/1_methyl_naphthalene/log.1_methyl_naphthalene
+33
-0
33 additions, 0 deletions
test/examples/1_methyl_naphthalene/log.1_methyl_naphthalene
test/examples/hexane_cyclohexane/log.hexane_cyclohexane_nvt
+68
-0
68 additions, 0 deletions
test/examples/hexane_cyclohexane/log.hexane_cyclohexane_nvt
with
101 additions
and
0 deletions
test/examples/1_methyl_naphthalene/log.1_methyl_naphthalene
0 → 100644
+
33
−
0
View file @
0a32eed2
LAMMPS (14 May 2016)
# input script for topotools tutorial step 2a
units real
boundary p p p
atom_style full
read_data data.1_methyl_naphthalene
orthogonal box = (-13.4569 -14.6313 -12.4476) to (13.25 14.1743 12.4476)
1 by 1 by 1 MPI processor grid
reading atoms ...
1134 atoms
scanning bonds ...
3 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning dihedrals ...
12 = max dihedrals/atom
reading bonds ...
1188 bonds
reading angles ...
1944 angles
reading dihedrals ...
2700 dihedrals
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
17 = max # of 1-4 neighbors
18 = max # of special neighbors
kspace_style pppm 1.0e-6
# interaction styles
pair_style lj/cut/coul/long 12.0 20.0 6.0 6.0
ERROR: Illegal pair_style command (../pair_lj_cut_coul_long.cpp:600)
This diff is collapsed.
Click to expand it.
test/examples/hexane_cyclohexane/log.hexane_cyclohexane_nvt
0 → 100644
+
68
−
0
View file @
0a32eed2
LAMMPS (14 May 2016)
# input script for topotools tutorial step 2d
units real
boundary p p p
atom_style full
read_data data.hexane_cyclohexane
orthogonal box = (-18.2312 -11.4993 -15.9471) to (19.2106 10.9242 17.3543)
2 by 1 by 2 MPI processor grid
reading atoms ...
684 atoms
scanning bonds ...
4 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning dihedrals ...
18 = max dihedrals/atom
reading bonds ...
666 bonds
reading angles ...
1296 angles
reading dihedrals ...
1782 dihedrals
4 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
12 = max # of 1-4 neighbors
16 = max # of special neighbors
# interaction styles
pair_style lj/cut/coul/cut 12.0
bond_style harmonic
angle_style harmonic
dihedral_style opls
pair_modify mix geometric tail yes
# OPLS considers 1-4 interactions with 50%.
special_bonds lj/coul 0.0 0.0 0.5
4 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
12 = max # of 1-4 neighbors
16 = max # of special neighbors
# force field parameters
# missing nonbonded parameters are inferred from mixing.
pair_coeff 1 1 0.066 3.50 # CT
pair_coeff 2 2 0.03 2.50 # HC
bond_coeff 1 268.0 1.529 # CT-CT
bond_coeff 2 340.0 1.090 # CT-HC
angle_coeff 1 58.35 112.7 # CT-CT-CT
angle_coeff 2 37.5 110.7 # CT-CT-HC
angle_coeff 3 33.0 107.8 # HC-CT-HC
dihedral_coeff 1 1.740 -0.157 0.279 0.00 # CT-CT-CT-CT
dihedral_coeff 2 0.000 0.000 0.366 0.000 # CT-CT-CT-HC
dihedral_coeff 3 0.000 0.000 0.318 0.000 # HC-CT-CT-HC
timestep 0.25
reset_timestep 0
neigh_modify every 10 delay 20 check yes
thermo 400
thermo_style multi
fix 1 all nvt temp 300.0 300.0 100.0
# equilibration trajectory
dump 1 all custom 400 hexane_cyclohexane_nvt_20ps.lammpstrj id type x y z ix iy iz
# dump_modify 1 unwrap yes
log log.hexane_cyclohexane_nvt-thermo_style_multi
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment