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patch3.6.1 to OpenMX Ver. 3.6
Date: 2011/11/14 17:07
Name: T.Ozaki

Dear all,

A patch 3.6.1 is released at
http://www.openmx-square.org/download.html

After releasing OpenMX Ver. 3.6, we have noticed that
some of routines are very sensitive to the compiler option
used especially for Intel compiler. To address the issue,
we have decided to use a pragma command, that is,
#pragma optimization_level 1

Then, the optimization level is always set to 1 for those routines
without depending on the optimization level user defines.

The other purposes of the patch can be found below.

Thank you very much for your cooperation in advance.

Best regards,

Taisuke Ozaki



***** How to apply the patch3.6.1: *****

cp ./patch3.6.1.tar.gz openmx3.6/source
cd openmx3.6/source
tar zxvf patch3.6.1.tar.gz
mv GaAs.out ../work/input_example/
make install

***** patch3.6.1.tar.gz *****
contains

EigenBand_lapack.c
Eigen_lapack.c
Eigen_PHH.c
Eigen_PReHH.c
exx.h
exx_debug.c
exx_file_eri.c
exx_file_overlap.c
exx_interface_openmx.c
exx_step1.c
Total_Energy.c
XC_PBE.c
GaAs.out

***** purpose of patch3.6.1.tar.gz *****

(i) The direct control of optimization level by applying
#pragma optimization_level 1 to

EigenBand_lapack.c
Eigen_lapack.c
Eigen_PHH.c
Eigen_PReHH.c
XC_PBE.c

(ii) Correction for the use of '-Dnoomp' and/or '-Dnompi' to

exx.h
exx_debug.c
exx_file_eri.c
exx_file_overlap.c
exx_interface_openmx.c
exx_step1.c

(iii) Correction for the parallelization with openmp to

Total_Energy.c

(iv) Replacement of a reference out file (GaAs.out) for 'runtest'
e
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