Tag Archives: quantum espresso

How to Solve quantum espressoproblems computing cholesky Error

Problems computing Cholesky in quantum espresso reports an error

When running a small system, such as graphene of 11 or elemental iron of 11 * 1, QE calculation reports an error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

After testing, it is found that this error is due to the use of too many kernel computing and small tasks. For example, if you use 32 small tasks such as accounting, such errors will appear
the solution is to use fewer cores for calculation. For example, on Cheng Chao’s machine, the corresponding statement is modified as follows:
#sbatch -- ntasks per node = 32
to
#sbatch -- ntasks per node = 8