quantum espresso 里面的problems computing cholesky报错
在跑很小的体系,比如11的石墨烯,或者11*1的单质铁的时候,qe计算报错:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (22):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
经测试发现,这样的错误是因为使用了过多的核计算很小的任务。比如用32个核算这样的小任务就会出现这样的报错。
解决办法是使用更少的核来计算。比如在成超的机器上,相应的语句修改是:
#SBATCH --ntasks-per-node=32
改成
#SBATCH --ntasks-per-node=8