James Misaka

@caic99 I have some test by using this repo. It worked well , but if the machine has hyper-thread (like WSL or bohrium image), the product of OMP number and...

Example for VASP plugin: https://marketplace.visualstudio.com/items?itemName=Mystery.vasp-support Example for QE plugin: https://marketplace.visualstudio.com/items?itemName=ritwikdas.QuantumEspresso-VSCode

I think structure and properties (with atom information like constraints, mulliken charge and magnetic moments projected to each atom) should all be print-out or have a copy in running*.log, which...

@ignisfatuus28 default compiler for intel-toolchain is `icx` and `icpx`, which may cause problem. You can change it to traditional `icc` and `icpc` by specify `--with-intel-classic=yes` in `toolchain_intel.sh`. Also you can...

run by MPI4-OMP4, namely `OMP_NUM_THREADS=4 mpirun -np 4 abacus` results: ``` natom kpt ibzk nelec nbands \ Cy-Pt-graphene-FS-xy 67 [2, 2, 1] 4 246.0 148 Cy-Pt-graphene-FS-yz 67 [1, 2, 2]...

Test the example above in ABACUS v3.4.0 run by MPI16 https://labs.dp.tech/projects/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-xyztest-mpi-340-abacustest-v0.3.40-37b1fc run by OMP16: https://labs.dp.tech/projects/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-xyztest-omp-340-abacustest-v0.3.40-e95099 run by MPI4-OMP4 https://labs.dp.tech/projects/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-xyztest-mpiomp-340-abacustest-v0.3.40-9fcc90 Conclusion: 1. Lattice integral seems to be parallelized in z-axis by...

@ieiue Any updates ? I consider that a systematic test is needed

Newest report about this issue: https://bohrium.dp.tech/jobs/app-detail/29905?type=App

In my recollection ,ELF can be calculated by Multifwfn? @kirk0830 So this is a request for ABACUS-Multiwfn interface

> @QuantumMisaka > > FYI: > > https://github.com/deepmodeling/abacus-develop/blob/3d2f3061a26e7bb53db4735607a2950fca3ae2c4/source/module_base/parallel_global.cpp#L181-L218 Simply remove line 182-184 will not have any change on OpenMP behavior (It seems the only change is the OpenMP threads in...