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Patch 3.7.4 to OpenMX Ver. 3.7
Date: 2013/07/03 16:30
Name: T. Ozaki

Dear all,

A patch 3.7.4 to OpenMX Ver. 3.7 is released at
The purpose of the patch and how to apply it can be found below.
Thank you very much for your cooperation in advance.

Best regards,

Taisuke Ozaki

Content of README.txt

***** How to apply the patch3.7.4: *****

cp ./patch3.7.4.tar.gz openmx3.7/source
cd openmx3.7/source
tar zxvf patch3.7.4.tar.gz
make install

***** patch3.7.4.tar.gz *****


***** purpose of patch3.7.4.tar.gz *****

Related to neb.c:
In case that the OpenMP parallelism is disabled by adding
-Dnoomp as compiler option for CC and FC in makefile,
the patch should be applied.

Related to Band_DFT_kpath.c, Band_DFT_MO.c, Force.c, and Set_Orbitals_Grid.c
Variables were not properly assigned for the parallelization using OpenMP
in those routines, which may cause serious problems.
Th problem will be resovled by applying the patch.

Related to RestartFileDFT.c:
It seems that a deadlock sometimes happens in the MPI calculation when BullxMPI
is used as MPI library. The problem is resolved by applying the patch.

Related to EigenBand_lapack.c:
In some cases, it is possible that erratic noise appears in the band dispersion.
The problem is resolved by applying the patch.

Related to Set_Allocate_Atom2CPU.c:
In the MPI parallelization, two or more MPI processes are used for a system including
a single atom, the calculation may stop due to segmentation fault.
The problem is resolved by applying the patch.
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Re: Patch 3.7.4 to OpenMX Ver. 3.7 ( No.1 )
Date: 2013/07/26 08:55
Name: Surender  <>

Dear Prof T. Ozaki,

I have a previously compiled OpenMX Version 3.7 + Patch3.7.3 with Intel Compilers and MKL . And I want to apply
the current patch3.7.4 to it. I can think of the following two ways and want to know which one is correct?

I) Use the same copy, do a "make clean" and apply the patch3.7.4 to it.
II) Download a new copy and apply patch3.7.4 to it.

I also do not need to apply any of the previous patches (<3.7.3) , correct me if I am wrong.

Thanks & regards,

Re: Patch 3.7.4 to OpenMX Ver. 3.7 ( No.2 )
Date: 2013/07/26 13:28
Name: T. Ozaki


It is enough to apply the patch with the former.



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