ABACUS MD output about abacus-develop

[Liu-RX]

I think it's also necessary to add a parameter recording number of element species in STRU file.
Right now we have element number stored in INPUT while the structure information is stored in STRU. In this way, we cannot decouple input calculation parameters and structure information into the two files, since the number of elements is stored in INPUT rather than STRU.

[mohanchen]

@YuLiu98 please take a look

[YuLiu98]

The format of output structure files is the same with STRU now in update_MD branch, but only for CMD.

I will conticue the reconstruction of MD to solve the problems.

Besides, I have a problem: Whether the force and stress need to be stored in independent files? @Liu-RX

[Liu-RX]

The format of output structure files is the same with STRU now in update_MD branch, but only for CMD.

I will conticue the reconstruction of MD to solve the problems.

Besides, I have a problem: Whether the force and stress need to be stored in independent files? @Liu-RX

I think you'd better save the cell, forces and stresses in independent files, like qe does. Maybe you could provide an option in INPUT file for users to choose, whether to use the old output mode or output as independent files.
Another problem I have with the old output mode is that no matter what the coordinates output frequency is, it always writes stresses and forces for each single MD step. But there is no reason to write stresses and forces if no coordinates are written. I think the output frequency for stresses and forces should be the same as coordinates output.

[dyzheng]

Is there any development for this Issue recently?
I have added this Issue to program ABACUS_v2.2.0 several months ago, if the solution is still undel discussion, I will remove this Issue to another program.
@Liu-RX @YuLiu98 @mohanchen

[YuLiu98]

Is there any development for this Issue recently? I have added this Issue to program ABACUS_v2.2.0 several months ago, if the solution is still undel discussion, I will remove this Issue to another program. @Liu-RX @YuLiu98 @mohanchen

The MD output format has been determined:

1. output STRU files and thermostat information per md_restartfreq step;
2. dump cell lattice, virial, atomic positions, and atomic forces into the MD_dump file per md_dumpfreq step;

[caic99]

Related: #609