-
Dear all:
According to https://developer.nvidia.com/blog/accelerated-molecular-simulation-using-deep-potential-workflow-with-ngc/ this page. Here is something wrong.
1. AIMD simulation. from t…
-
**Summary**
Sometimes, energy.raw file at iteration.0000x/02.fp/ doesn't have all the task's energy.
For example, when implementing 02.fp step with 30 tasks, other files such as coord.raw, box.raw…
-
### Bug summary
System version ubuntu-22.04
Training the model using dpgen and submitting it on an AMD9654+4090 shows the following error message and using nvidia-smi reveals that the graphics c…
-
When I use lsf queue system to conduct dpgen in logining node of server cluster.After submitting the command,it reminds "RuntimeError: Meet errors will handle unexpected submission state." and suggest…
-
### Summary
I wanted to ask about a technical aspect of DeePMD. Is there a way by which I can load DPs as TF models and perform backprop externally, like on a jupyter notebook. I am able to use DPs i…
-
**Summary**
Since in dpmd v2.0.0, tensor like dipole is supported, I am wondering if tensor data prep is under the way.
**Detailed Description**
I am conducting ab initio calculations based o…
-
### Summary
Hello, I have a question. During iteration for single-point energy calculations, some calculations are successful, while others fail. The reason for the failures is that the number of a…
-
### Bug summary
I am now working on multi-task training with DeePMD-kit v3.0.0b0, and I get a header with `se_a` descriptor after freezing step. Then, I tried to use `dp --pt convert-backend frozen…
-
### Bug summary
File "/home/xxxx/deepmd-kit/lib/python3.10/site-packages/deepmd/tf/loss/tensor.py", line 60, in build
atomic_polar_hat = label_dict["atom_" + self.label_name]
KeyError: 'ato…
-
Can I just add lines below from pair_nequip to use virial for NPT simulations?
```
// Write forces and per-atom energies (0-based tags here)
if (vflag)
{
if (debug_mode)
printf("…