[BUG] Inconsistent syntax for dump_modify triclinic/general
nnn911 opened this issue · 0 comments
Summary
Applying the dump_modify 1 triclinic/general
setting should work identically for both the atom
and the custom
dump style. Right now, one needs to set: dump_modify 1 triclinic/general
when dump 1 references an atom
dump style and dump_modify 1 triclinic/general yes
when using a custom
dump style.
LAMMPS Version and Platform
- LAMMPS development branch (commit 628531d) (LAMMPS (17 Apr 2024))
- Windows 11 (22631.3527)
cl.exe --version Microsoft (R) C/C++ Optimizing Compiler Version 19.39.33522 for x64
Expected Behavior
dump 3 all atom 100 3.dump
dump_modify 3 triclinic/general yes
should set the dump to output in triclinic/general
format.
This would match the behavior for the custom dump style:
dump 1 all custom 100 1.dump id type x y z
dump_modify 1 triclinic/general yes
And should work as stated in the manual:
triclinic/general arg = yes or no
...
The triclinic/general keyword only applies to the dump atom and custom styles. It can only be used with a value of yes if the simulation box was created as a general triclinic box. See the Howto_triclinic doc page for a detailed explanation of orthogonal, restricted triclinic, and general triclinic simulation boxes.
Actual Behavior
When using:
dump 3 all atom 100 3.dump
dump_modify 3 triclinic/general yes
in a lammps input script, I get the following error message:
ERROR: Unknown dump_modify keyword: yes (D:\Work\lammps\src\dump.cpp:1320)
Last command: dump_modify 3 triclinic/general yes
However changing the command to
dump 3 all atom 100 3.dump
dump_modify 3 triclinic/general
seems to work as intended.
Steps to Reproduce
The following lammps input script can be used to reproduce the bug:
lattice custom 1.1 a2 0.0 0.5 0.5 a3 0.5 0.0 0.5 a1 0.5 0.5 0.0 basis 0.0 0.0 0.0 triclinic/general
create_box 1 NULL 0 1 0 1 0 1
create_atoms 1 box
mass * 1.0
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
dump 1 all custom 100 1.dump id type x y z
dump_modify 1 triclinic/general yes
dump 3 all atom 100 fcc.primitive.general.atom.dump
dump_modify 3 triclinic/general yes
run 0