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
http://www.openmx-square.org/download.html
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 *****
contains
neb.c
Band_DFT_kpath.c
Band_DFT_MO.c
Force.c
Set_Orbitals_Grid.c
RestartFileDFT.c
EigenBand_lapack.c
Set_Allocate_Atom2CPU.c
***** 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.
 | |
This thread is locked.Only browsing is available.
Re: Patch 3.7.4 to OpenMX Ver. 3.7