Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Fix lammps related bugs #392

Merged
merged 2 commits into from
Mar 3, 2021
Merged

Fix lammps related bugs #392

merged 2 commits into from
Mar 3, 2021

Conversation

amcadmus
Copy link
Member

@amcadmus amcadmus commented Mar 2, 2021 •
edited
Loading

  1. Do nothing if the C++ interface is initialized more than once. Solves issue Specify pair style double times leads to memory leak #370
  2. set the restartinfo to 0 because the pair_style deepmd does not support restarting from lammps restart file. Solve the issue Pair style restartinfo set but has no restart support #329

Han Wang added 2 commits March 2, 2021 21:07
print message to std:cerr and return rather than assertion.
6cbeb20 
The assertions will be bypassed in release building mode
set restartinfo to 0.
5597ea2 
Restarting the pair_style `deepmd` from restart file is not supported
@amcadmus amcadmus changed the title print message to std:cerr and return rather than assertion. Fix lammps related bugs Mar 2, 2021
@amcadmus amcadmus requested a review from njzjz March 2, 2021 13:58
This was linked to issues Mar 2, 2021
Pair style restartinfo set but has no restart support #329
Closed
Specify pair style double times leads to memory leak #370
Closed
@amcadmus amcadmus merged commit e67e94f into deepmodeling:master Mar 3, 2021
njzjz added a commit to njzjz/deepmd-kit that referenced this pull request May 18, 2021
@njzjz
append to out_file when LAMMPS restarts
eca960d 
This ensures the out file will not be override when LAMMPS restarts.
This commit may be conflicted with deepmodeling#392. Commit
@5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped.
@njzjz njzjz mentioned this pull request May 18, 2021
Merged
amcadmus pushed a commit that referenced this pull request May 18, 2021
@njzjz
append to out_file when LAMMPS restarts (#640)
363f9ba 
This ensures the out file will not be override when LAMMPS restarts.
This commit may be conflicted with #392. Commit
@5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped.
njzjz added a commit to njzjz/deepmd-kit that referenced this pull request May 18, 2021
@njzjz
append to out_file when LAMMPS restarts
164cf93 
This ensures the out file will not be override when LAMMPS restarts.
This commit may be conflicted with deepmodeling#392. Commit
@5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped.
@njzjz njzjz mentioned this pull request May 18, 2021
Merged
amcadmus pushed a commit that referenced this pull request May 18, 2021
@njzjz
append to out_file when LAMMPS restarts (#641)
d0f5f18 
This ensures the out file will not be override when LAMMPS restarts.
This commit may be conflicted with #392. Commit
@5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped.
denghuilu added a commit to denghuilu/deepmd-kit that referenced this pull request Jun 15, 2021
@denghuilu
add hint for some parameters
2a0a76c 
add Important hint for getting-started.md

Update argcheck.py

add Important hint for variables

Update getting-started.md

check validity of data systems. print help message

add Important hint at getting-start.md (deepmodeling#622)

* add Important hint for getting-started.md

* add hint for some parameters

* add Important hint for variables

* Update argcheck.py

* Update getting-started.md

add doc of type embedding (deepmodeling#625)

Optimized mkindex function in doc/conf.py and added two files in troubleshooting. (deepmodeling#619)

support MPI and other atom_styles for LAMMPS atomic keyword (deepmodeling#628)

* support MPI and other atom_styles for LAMMPS atomic keyword

fix problems left in #44

* move out_each codes together

* indent the code

fix spell mistake (deepmodeling#638)

Atention -> Attention

Readme and Examples for Tensor mode (deepmodeling#632)

* Complete modification of tensor training, support combination of system with global/local label, and support polar label normalization to speed up training. Examples and documentation not added yet

* modify dipole json to pass ut test

* change json file (second time) to pass ut test

* modify test_data_modifier_shuffle.py file to fit new args rule

* modify data_modifier_shuffle: from dipole.npy to atomic_dipole.npy

* modify the name of pref_weight to pref and pref_atomic_weight to pref_atomic, plus some implementation mentioned by Han Wang in May 7th's email

* fix a bug occuring in ut test

* fix args of polar_se_a.json, to pass ut test

* change args: from loss_type to type, so that the args will be the same as ener mode, and will not cause conflict

* add examples and readme for tensor fitting mode in May 14

* change readmd content of tensor fit

* change the file name of readme file of tensor fitting

* Update train-fitting-tensor.md

* Update train-fitting-tensor.md

* Update train-fitting-tensor.md

* change the explanation of why some of lcurve.out is 0

* Update train-fitting-tensor.md

* Update train-fitting-tensor.md

append to out_file when LAMMPS restarts (deepmodeling#640)

This ensures the out file will not be override when LAMMPS restarts.
This commit may be conflicted with deepmodeling#392. Commit
@5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped.

add an example of C++ inference to doc (deepmodeling#652)

* add an example of C++ inference to doc

* fix broken link

Add instructions for i-PI (deepmodeling#660)

* Add instructions for i-PI

* Update doc/getting-started.md

Co-authored-by: Jinzhe Zeng <[email protected]>

Co-authored-by: tuoping <[email protected]>
Co-authored-by: Jinzhe Zeng <[email protected]>

Added doc for netsize setting, num_nodes specification, and sel setting in doc/troubleshooting/ (deepmodeling#657)

fix issue 668 (deepmodeling#680)

* fix bug of issue 668
This was referenced Aug 12, 2021
Closed
Closed
gzq942560379 pushed a commit to HPC-AI-Team/deepmd-kit that referenced this pull request Sep 1, 2021
@njzjz
append to out_file when LAMMPS restarts (deepmodeling#640)
0e2e4d3 
This ensures the out file will not be override when LAMMPS restarts.
This commit may be conflicted with deepmodeling#392. Commit
@5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped.
gzq942560379 pushed a commit to HPC-AI-Team/deepmd-kit that referenced this pull request Sep 2, 2021
@amcadmus
Merge pull request deepmodeling#392 from amcadmus/master
4140884 
Fix lammps related bugs
gzq942560379 pushed a commit to HPC-AI-Team/deepmd-kit that referenced this pull request Sep 2, 2021
@njzjz
append to out_file when LAMMPS restarts (deepmodeling#641)
b4dd66c 
This ensures the out file will not be override when LAMMPS restarts.
This commit may be conflicted with deepmodeling#392. Commit
@5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@njzjz njzjz njzjz approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

Specify pair style double times leads to memory leak Pair style restartinfo set but has no restart support
2 participants
@amcadmus @njzjz