shazj99

##### Description This patch is trying to fix issue #829 : While doing hamiltonian replica exchange multi-simulation, some ranks may hang if some of them are writing checkpoints. Attaching a...

Hamiltonian replica exchange simulation might hang at gromacs checkpoint writing

2

**Summary** While running replica exchange multi-simulation, gmx_mpi processes will hang. **GROMACS version** 2021.5-plumed-2.7.2 **Steps to reproduce** cd gromacs-test mpirun -np 4 gmx_mpi mdrun -v -ntomp 12 -cpt 1 --deffnm lambda...

[Feature Request] Speed up dpgen jobs by skipping FP long tail jobs

1

**Summary** In order to speed up dpgen jobs, it may be practicable to accelerate FP stage by just skipping slow jobs or waiting finished asynchronously. **Detailed Description** While running dpgen...

While running dpgen jobs, we found the duration time of FP phrase is a large part in each iteration. This is because the DFT computing for some candidates are really...