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BLACS WARNING Date: 2020/10/31 10:29 Name: Husnan Dear expert, When i execute band dispersion in NC-DFT calculation, i got this warning BLACS WARNING 'Trying to free non-existent system context handle 1' from {-1,-1}, pnum=4, Contxt=-1, on line 20 of file 'free_handle_.c' although it tell calculation was normally finished in file.std, i think, somehow that warning affect the scfout file. For example, I tried ran kspin code and polB code and i got this kind error Error: Mismatch of the endianness -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. do you have any advice to resolve this ? Best Regards, Husnan

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Re: BLACS WARNING ( No.1 ) Date: 2020/10/31 13:10 Name: Naoya Yamaguchi Hi, >BLACS WARNING 'Trying to free non-existent system context handle 1' >from {-1,-1}, pnum=4, Contxt=-1, on line 20 of file 'free_handle_.c' This warning can be ignored and you may avoid this by using OpenBLAS or Intel MKL. >Error: Mismatch of the endianness This error can be caused in the case that scfout files read by an OS differing from an OS where SCF calculations was done by OpenMX. A routine to read scfout files considers conversion of endianness (https://en.wikipedia.org/wiki/Endianness), but now it supports only conversion between little- and big-endian, because little- or big-endian is used on most of modern systems (Maybe, some of your systems is middle-endian or something.). You can avoid this by running post-processing codes such as kSpin and polB on a system where OpenMX runs. Regards, Naoya Yamaguchi

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