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[lammps-users] Question on pair_style dpd


From: Boyuan Yu <BoyuanYU0715@...4215...>
Date: Thu, 24 May 2018 05:15:59 +0000

Hi all,

 

I try to use LAMMPS pair_style dpd to reproduce the morphologies of diblock block copolymer melt obtained in Groot’s paper (Dynamic simulation of diblock copolymer microphase separation). However, with the parameters supposed to get lamellae phase, I got a disordered phase while in HOOMD-blue, I could get lamellae phase. I have attached my input files and result below. I wonder if there is anything wrong with my input scripts or if there is any issue with the dpd pair_style in LAMMPS. Particularly, I want to know when LAMMPS calculates non-bonded interactions, by default, will it exclude bonded atoms or not?

 

 

Thanks,

Boyuan

 

Part of the polymer.txt file

# Diblock copolymer melt

 

24000 atoms

2 atom types

21600 bonds

1 bond types

 

0 20 xlo xhi

0 20 ylo yhi

0 20 zlo zhi

 

Atoms # bond

 

1      1      1      19.2237  8.52157  8.00038

2      1      1      19.1454  8.76061  8.41504

3      1      1      19.7577  9.10032  7.70855

4      1      1      19.8181  9.05956  7.32281

5      1      1      19.6175  9.47839  7.35945

6      1      2      19.5462  9.33713  7.40166

7      1      2      19.24      9.24531  7.68145

8      1      2      19.082    9.01368  7.59658

9      1      2      19.3272  8.73811  7.32866

10    1      2      19.7041  8.63656  7.61278

11    2      1      15.7688  16.0142  12.4761

12    2      1      15.8157  16.2 12.5508

13    2      1      15.8752  15.4791  12.9142

14    2      1      16.0583  15.3646  12.8215

15    2      1      15.7808  15.1941  12.9312

16    2      2      15.5727  15.0802  12.3917

17    2      2      15.962    15.1947  12.5356

18    2      2      15.5992  15.357    12.396

19    2      2      15.0698  15.2993  12.0094

20    2      2      14.7752  14.9839  11.9955

.

.

.

Bonds

 

1      1      1      2

2      1      2      3

3      1      3      4

4      1      4      5

5      1      5      6

6      1      6      7

7      1      7      8

8      1      8      9

9      1      9      10

10    1      11    12

11    1      12    13

12    1      13    14

13    1      14    15

14    1      15    16

15    1      16    17

16    1      17    18

17    1      18    19

18    1      19    20

19    1      21    22

20    1      22    23

.

.

.

 

Attachment: lammps.bmp
Description: lammps.bmp

Attachment: polymer.in
Description: polymer.in

Attachment: polymer.out
Description: polymer.out