read_data and triclinic simulation boxes

Hi all,

I have a snapshot of a relaxed structure in Aluminum. A lammps readable datafile for this system is stored in the attached file with the name “data_file”. The stored snapshot has a TRICLINIC simulation box. I am confident that this structure is relaxed and should not experience any changes upon further energy minimizations .
I have a very simple task to perform: I would like to read this file using the “read_data” command and perform an energy minimization on the existing structure and save the answer in a dump file. The following script that is included as “in.read_data_test” performs this operation. I have included all the files that are required to replicate this experiment.

My question:
When the “data_file” contains a triclinic simulation box, the minimization step leads to an odd structure that is different from the original structure quite significantly which is not supposed to happen. Note the two snapshots that I save before and after the minimization (i.e. “dump.before_minimization” and “dump.after_minimization” ).
Interestingly orthogonal simulation boxes do not have this issue.
I wonder if it is related to the “read_data” command and the bug reports that have been posted on July 18th of 2015:
I appreciate any insights on this issue.

Many thanks,

Arash

P.S.
The following files are required to run this simulation:
1): in.read_data_test -> see below

2): data_file -> see below

3): Al99.eam.alloy -> can be accessed in the NIST’s potential function database for Aluminum.

<<<<<<<<<<<<<<<<<<<in.read_data_test>>>>>>>>>>>>>>>>>>>>>>>>>

---------- Setup Variables ---------------------

variable etol equal 1.0e-25
variable ftol equal 1.0e-25
variable maxiter equal 5000
variable maxeval equal 10000

---------- Initialize Simulation ---------------------

clear
units metal
dimension 3
boundary p f p
atom_style atomic

read_data “data_file”

---------- Define Interatomic Potential ---------------------

pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al Al
neighbor 2.0 bin
neigh_modify delay 10 check yes

compute csym all centro/atom fcc
compute eng all pe/atom
compute eatoms all reduce sum c_eng

---------- Run Minimization ---------------------

write_data “dump.before_minimization”

reset_timestep 0
thermo 10
thermo_style custom step pe lx ly lz xy xz yz xlo xhi ylo yhi zlo zhi press pxx pyy pzz
thermo_modify lost ignore
min_style cg
minimize {etol} {ftol} {maxiter} {maxeval}

write_data “dump.after_minimization”
print “End of Simulation”

<<<<<<<<<<<<<<<<<<<data_file>>>>>>>>>>>>>>>>>>>>>>>>>

#LAMMPS data file generated by Arash
94 atoms
2 atom types

-1.4319 2.8638 xlo xhi
-112.237 112.237 ylo yhi
0 2.4801 zlo zhi
0 -1.4319 0 xy xz yz

Atoms

1 1 1.69085 -108.971 0.976211
2 1 0.258956 -106.633 1.80291
3 1 0.258956 -104.301 0.149508
4 1 1.69085 -101.963 0.976211
5 1 0.258956 -99.625 1.80291
6 1 0.258956 -97.2867 0.149508
7 1 1.69085 -94.9484 0.976211
8 1 0.258956 -92.6102 1.80291
9 1 0.258956 -90.2719 0.149508
10 1 1.69085 -87.9336 0.976211
11 1 0.258956 -85.5953 1.80291
13 1 1.69085 -80.9188 0.976211
14 1 0.258957 -78.5805 1.80291
15 1 0.258957 -76.2422 0.149509
16 1 1.69085 -73.904 0.976211
17 1 0.258957 -71.5657 1.80291
18 1 0.258957 -69.2274 0.149509
19 1 1.69085 -66.8892 0.976212
20 1 0.258957 -64.5509 1.80291
21 1 0.258957 -62.2126 0.149509
22 1 1.69085 -59.8743 0.976212
23 1 0.258957 -57.5361 1.80291
12 1 0.258956 -83.2571 0.149508
25 1 1.69085 -52.8595 0.976212
26 1 0.258958 -50.5212 1.80291
27 1 0.258958 -48.183 0.149509
28 1 1.69085 -45.8447 0.976212
29 1 0.258958 -43.5064 1.80292
30 1 0.258958 -41.1681 0.14951
31 1 1.69085 -38.8299 0.976213
32 1 0.258958 -36.4916 1.80292
33 1 0.258958 -34.1533 0.14951
34 1 1.69085 -31.815 0.976212
35 1 0.258958 -29.4768 1.80292
24 1 0.258958 -55.1978 0.149509
37 1 1.69085 -24.8002 0.976213
38 1 0.258959 -22.4619 1.80292
39 1 0.258959 -20.1237 0.14951
40 1 1.69085 -17.7854 0.976213
41 1 0.25896 -15.4471 1.80292
42 1 0.258961 -13.109 0.149511
43 1 1.69085 -10.7697 0.976214
44 2 0.258963 -1.36034 1.80292
45 2 0.258962 -3.69848 0.149512
46 2 1.69085 -6.03783 0.976215
47 2 0.258962 -8.40374 1.80292
36 1 0.258958 -27.1385 0.14951
48 2 0.258962 26.6989 1.80292
49 2 0.258962 24.3607 0.149512
50 2 1.69085 0.977917 0.976215
51 2 0.258963 3.31619 0.149512
52 2 0.258963 5.65446 1.80292
53 2 1.69085 7.99274 0.976215
54 2 0.258963 10.331 0.149512
55 2 0.258963 12.6693 1.80292
56 2 1.69085 15.0076 0.976215
57 2 0.258963 17.3458 0.149512
58 2 0.258963 19.6841 1.80292
59 2 1.69085 22.0224 0.976215
60 2 0.25896 52.4199 0.149511
61 2 1.69085 29.0372 0.976214
62 2 0.258962 31.3755 0.149511
63 2 0.258961 33.7138 1.80292
64 2 1.69085 36.052 0.976214
65 2 0.258961 38.3903 0.149511
66 2 0.258961 40.7286 1.80292
67 2 1.69085 43.0668 0.976214
68 2 0.258961 45.4051 0.149511
69 2 0.258961 47.7434 1.80292
70 2 1.69085 50.0817 0.976214
71 2 0.25896 54.7582 1.80292
72 2 0.258958 80.4792 0.14951
73 2 1.69085 57.0965 0.976213
74 2 0.25896 59.4348 0.14951
75 2 0.25896 61.773 1.80292
76 2 1.69085 64.1113 0.976213
77 2 0.258959 66.4496 0.14951
78 2 0.258959 68.7879 1.80292
79 2 1.69085 71.1261 0.976213
80 2 0.258959 73.4644 0.14951
81 2 0.258958 75.8027 1.80292
82 2 1.69085 78.141 0.976212
83 2 0.258958 82.8175 1.80292
84 2 0.258957 108.532 0.149509
85 2 1.69085 85.1558 0.976212
86 2 0.258958 87.494 0.149509
87 2 0.258958 89.8323 1.80291
88 2 1.69085 92.1706 0.976212
89 2 0.258958 94.5089 0.149509
90 2 0.258958 96.8471 1.80291
91 2 1.69085 99.1854 0.976212
92 2 0.258958 101.524 0.149509
93 2 0.258958 103.862 1.80291
94 2 1.69085 106.193 0.976212

how many more times are you going to post the exact same e-mail?

rule #1 of mailing lists: wait at least 24 hours before reposting
rule #2 of mailing lists: if nobody responds to 2 identical posts,
then probably you are not presenting your problem well, or people
think that this is a problem that you should solve yourself (or it is
not a problem, but the simulation is correct, but you assume wrongly
it is in error), or simply people don't know or don't care. take a
pick.

axel.