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fixed sucrose

This commit is contained in:
Christian Negre 2017-09-20 17:11:49 -06:00
parent d708e34ba6
commit 5e35ab251b
3 changed files with 67 additions and 3 deletions
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63
examples/latte/data.sucrose.lmp Normal file
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@ -0,0 +1,63 @@
LAMMPS Description
45 atoms
3 atom types
0.0000000000000000 17.202999999999999 xlo xhi
0.0000000000000000 18.009000000000000 ylo yhi
0.0000000000000000 21.643000000000001 zlo zhi
Masses
1 15.9994
2 12.01
3 1.0079
Atoms
1 1 1 0.0 8.62700 8.66700 12.48600
2 1 1 0.0 9.11200 9.11800 10.27300
3 1 1 0.0 8.45700 11.33100 10.49000
4 1 1 0.0 11.72600 8.36500 10.66700
5 1 1 0.0 8.06500 8.99400 7.93600
6 1 2 0.0 9.62800 9.07200 11.59100
7 1 3 0.0 9.90900 10.08300 11.89200
8 1 2 0.0 9.07000 10.40400 9.64000
9 1 1 0.0 6.14600 11.61000 8.00500
10 1 1 0.0 11.07200 10.13000 8.37600
11 1 1 0.0 6.10200 10.00900 11.62100
12 1 2 0.0 8.14000 10.29100 8.45100
13 1 3 0.0 8.49000 10.91200 7.62300
14 1 1 0.0 7.41500 7.08400 14.43400
15 1 2 0.0 10.75100 8.07000 11.65100
16 1 3 0.0 11.24000 8.11800 12.63400
17 1 2 0.0 7.09000 11.63400 10.17000
18 1 3 0.0 7.06900 12.69800 9.91100
19 1 2 0.0 7.97200 7.44200 12.14000
20 1 3 0.0 7.54700 7.58300 11.13800
21 1 1 0.0 11.24900 5.73000 11.78600
22 1 2 0.0 10.26800 6.65900 11.37300
23 1 3 0.0 10.12300 6.53400 10.29200
24 1 2 0.0 6.78400 10.79500 8.95500
25 1 3 0.0 6.12100 9.95500 9.19600
26 1 2 0.0 10.47500 10.88300 9.39800
27 1 3 0.0 10.49500 11.92100 9.06900
28 1 3 0.0 11.09100 10.82000 10.30900
29 1 2 0.0 8.99100 6.32000 12.11700
30 1 3 0.0 9.23100 6.01100 13.14400
31 1 2 0.0 6.86600 7.25300 13.14500
32 1 3 0.0 6.17700 8.10100 13.15700
33 1 3 0.0 6.28900 6.35300 12.94300
34 1 2 0.0 6.24000 11.39400 11.39300
35 1 3 0.0 6.66500 11.86500 12.28300
36 1 3 0.0 5.23100 11.78100 11.26000
37 1 1 0.0 8.34300 5.24100 11.48000
38 1 3 0.0 12.00100 9.28600 10.78200
39 1 3 0.0 12.06300 5.97500 11.33000
40 1 3 0.0 6.99600 9.67600 11.79700
41 1 3 0.0 7.93700 7.87600 14.60900
42 1 3 0.0 10.95500 9.19800 8.60700
43 1 3 0.0 5.94400 11.05900 7.24100
44 1 3 0.0 7.94900 8.39500 8.68400
45 1 3 0.0 8.96400 4.50300 11.48800

2
examples/latte/in.latte.sucrose
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@ -4,7 +4,7 @@ units metal
atom_style full atom_style full
atom_modify sort 0 0.0 # turn off sorting of the coordinates atom_modify sort 0 0.0 # turn off sorting of the coordinates
read_data data.sucrose_non_opt.lmp read_data data.sucrose.lmp
# replicate system if requested # replicate system if requested

5
examples/latte/latte.in
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@ -1,9 +1,9 @@
LATTE INPUT FILE LATTE INPUT FILE
================ ================
#This input file resumes the content of MDcontroller and TBparam/control.in #This input file resumes the content of MDcontroller and TBparam/control.in
#The parser will only read it if it's present inside the running folder. #The parser will only read it is present inside the running folder.
#In case this file is not present Latte will read the two files as original. #In case this file is not present Latte will read the two files as original.
#The order of the kewords is not important in this file. #The order of the keywords is not important in this file.
#To get a full description of these keywords please see: #To get a full description of these keywords please see:
## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf ## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf
@ -12,6 +12,7 @@ CONTROL{
xControl= 1 xControl= 1
BASISTYPE= NONORTHO BASISTYPE= NONORTHO
COORDSFILE= "./coords.dat" COORDSFILE= "./coords.dat"
PARAMPATH= "/home/user/LATTE/TBparam"
KBT= 0.0 KBT= 0.0
ENTROPYKIND= 1 ENTROPYKIND= 1
PPOTON= 1 PPOTON= 1