VASP: The old and the new charge density differ的解决方案

PLwang

今天使用VASP跑MD时，遇到这个问题，尝试了一堆方法都没用，后面发现这个方法非常有用，加进sh脚本直接解决了这个问题。神医

BRMIX: very serious problems the old and the new charge density differ

If you encountered the problem written in the slurm output, with VASP calculations on Tetralith / Sigma for cases which typically work on other clusters and worked on Triolith / Gamma, it might be related to bug/s which was traced back to calls. These problems were transient, meaning that out of several identical jobs, some go through, while others fail. Our VASP modules are now updated to use another algorithm by setting , which shouldn’t affect the performance. If you don’t load modules, but run binaries directly, set in the job script:BRMIX: very serious problems the old and the new charge density differMPI_REDUCEI_MPI_ADJUST_REDUCE=3

export I_MPI_ADJUST_REDUCE=3

More details for the interested: the problem was further traced down to our setting of the NB blocking factor for distribution of matrices to in . The VASP default of seems to work fine, while also worked fine on Triolith. By switching off ScaLAPACK in INCAR, it also works. Furthermore, the problem didn’t appear for gcc + OpenBLAS + OpenMPI builds.NB=32scala.FNB=16NB=96LSCALAPACK = .FALSE.

Newer VASP modules built with e.g. use VASP default , while the non-vanilla modules built with has set.intel-2018bNB=16intel-2018aNB=32