deepmd-kit

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### Summary See LAMMPS documentation https://docs.lammps.org/Developer_updating.html#use-of-override-instead-of-virtual for details. ### Detailed Description > Changed in version 17Feb2022. > > Since LAMMPS requires C++11 we switched to use the “override” keyword instead...

njzjz

### Summary Several options for the LAMMPS module have not been documented. ### Detailed Description https://github.com/deepmodeling/deepmd-kit/blob/5a32c49ea54433a7da1538a107b1a385fa7e54d7/source/lmp/pair_deepmd.cpp#L801-L808 These options are not documented: - [ ] aparam - [ ] ttm -...

njzjz

Error with parallel training

3

### Bug summary When trying to run training in parallel, I get an error in the `broadcast global variables to other tasks` step. ### DeePMD-kit Version 2.1.3 ### TensorFlow Version...

omidshy

[BUG] _Parallel_training_using_horovodrun_not_working

14

### Bug summary There is problem coming in parallel training every time it is falling to serial execution mode.All the packages I have installed correctly as per documentation. ### DeePMD-kit...

AnuragKr

[BUG] dp potential in lammps cannot be cleared from RAM

3

### Bug summary Hi~! I want to do a series(maybe 10000+ times) of optimization calculations by LAMMPS with the dp potential to investigate the structure evolution In the procedure like:...

Johnsyisme

check arguments in examples/nvnmd/train

1

Signed-off-by: Jinzhe Zeng

njzjz

[BUG]the temperature is out of control and the configure become unphysical when running DP/MM in Gromacs

1

### Bug summary When I run DP/MM in Gromacs, the temperature of the system is out of control,and the configurations become strange and unphycial.Maybe something wrong with my topology file...

Cynthia-0807

Error When Compiling LAMMPS with USER-DEEPMD package:

6

### Bug summary Hi, when I do the final compilation of LAMMPS the error report occurred. ](https://user-images.githubusercontent.com/104333661/178149918-a2a93c13-1417-4df7-bbfa-6ff9e2f9dfe4.png) An error will be reported when make final compilation of LAMMPS using the...

Taixi-Feng

[BUG] An error occured when running gmx-dp:*** Error in `gmx': free(): invalid next size (fast): 0x000055b6648a0130 ***

20

### Bug summary I have been using offline Installation package of gromacs-dp.Howerver,when I run the gmx with dp force field,an error occured: *** Error in `gmx': free(): invalid next size...

Cynthia-0807

Operation received an exception: DeePMD-kit Error: CUDA Assert, in file /public/home/ghfund2_b5/app/deepmd-kit-master/source/op/custom_op.cc:17

4

### Bug summary I installed LAMMPS from source code(build-in mode)https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install/install-lammps.md, the versions of tensorflow, rocm, lammps are 2.5.0, 4.0.1, 29Sep2021_updata3 separately.When I use lmp_mpi, the following error occurred. 2022-06-30 13:52:03.399806:...

ShangZhe-1999