mpb-mpi problems with 3D simulations
JiangjunZheng <[email protected]>
| Newsgroups | gmane.comp.science.photonic-bands |
|---|---|
| Message-ID | <[email protected]> |
Dear Steven and all MPB users, I have some problem when using mpb-mpi for 3d simulations (resolution (32,32,32) and computation region about (1, 10, 4): 1, It seems that the targeted-frequency method is not accurate enough, even if the error is set to be 1e-8 or 1e-9. In 2D, smooth curves can be obtained. While in 3D, the curves are ugly, even for a small freqency region (fcen ~0.28, df ~0.005). Good results can be obtained by using the normal method. 2, For a small-size (num of k-points and band-nums are small) computation, mpb-mpi will work, while for a large-size computation it gives errors after the first k-point. The errors info is: CHECK failure on line 243 of blasglue.c: non positive-definite matrix in potrf .....MPI_ABORT was invoked on rank 19 in communicator MPI_COMM_WORLD with errorcode 1 ..... What's the reason of the above problems? Is there any limitation of the computation size by using mpb/mpb-mpi? The MPB-MPI is run on openmpi. Only a small cluster based on NFS is used. Thanks in advance. Best, Jiangjun _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss