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OpenMX ver.3.6 compilation with -Dnompi
Date: 2011/11/11 03:55
Name: N.Kolchenko   <>

Dear developers,

To compile OpenMX3.6 with -Dnompi I had to do few patches in several exx_*.c files:

1. in exx_step1.c, exx_debug.c define variable comm for mpi and nompi cases (move <Mpi_comm comm;> under #ifdef EXX_USE_MPI...#endif) ;

2. in exx_file_overlap.c and exx_file_eri.c insert:

#ifdef nompi
#include "mimic_mpi.h"
#include "mpi.h"

instead of #include "mpi.h" ;

3.1 in exx_interface_openmx.c define g_exx_mpicomm;

3.2 in exx_interface_openmx.c in function EXX_Fock_Band move /*all-to-all*/ MPI_AllGather operators under:

#ifdef EXX_USE_MPI

and define "dummy_function" for nompi case.

May be I miss anything? (after these changes compilation with -Dnompi finished normally, but I didn't check run-time carefully).


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Re: OpenMX ver.3.6 compilation with -Dnompi ( No.1 )
Date: 2011/11/11 16:10
Name: M. Toyoda  <>

Dear Dr. Kolchenko,

Thank you for notifying us!
Your patching seems to be perfect.

You will not have run-time errors once you succeeded to compile
since exx_* files are still under development and
most of the functions will never be called in general cases
(unless you run the program in debugging mode).

I'm preparing the patch file for this problem.
It will be uploaded soon.

Best regards,

Masayuki Toyoda
Re: OpenMX ver.3.6 compilation with -Dnompi ( No.2 )
Date: 2011/11/11 16:47
Name: N.Kolchenko  <>

Dear Dr.Toyoda,

In my previous message I forgot to mention about corrections in mimic_mpi* files (update mimic_mpi.* by definitions of MPI_Allgather() and MPI_Comm_Null), but this solution may be not optimal. Of course, you understand inner OpenMX structure much better than me, and this message is only for completeness.

Best regards,

Re: OpenMX ver.3.6 compilation with -Dnompi ( No.3 )
Date: 2011/11/14 17:26
Name: T.Ozaki


To address the issue, we have released a patch.
Please take a look at



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