第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#e7fefe8d]
Below how to compile OpenMX is described. We are supposed...
#Contents
** Prep [#g1721390]
Let us suppose we going to put the source code in ${HOME}...
First, create the source directory by typing
$ mkdir -p ~/OpenMX/src
in the home directory.
Then move to the directory as:
$ cd ~/OpenMX/src
** Download [#b658e611]
In the source directory type
$ wget http://t-ozaki.issp.u-tokyo.ac.jp/openmx3.9.tar.gz
and extract it by typing
$ tar zxvf openmx3.9.tar.gz
We also download the patch (if available, depending on th...
$ wget http://www.openmx-square.org/bugfixed/20Feb11/pat...
** Applying the patch [#m3c74511]
Go to the source directory as:
$ cd openmx3.9/source
and apply the patch (extract the patch file) as:
$ tar zxvf ../../tar zxvf ../../patch3.9.2.tar.gz
For the patch for openmx3.9:
$ mv kpoint.in ../work
See [[README.txt>http://www.openmx-square.org/bugfixed/20...
Note that the path to patch depends on where you download...
** Editing makefile [#ye97f41a]
Go to the source directory and set the compiler and optio...
- "smith" cluster
CC = mpiicc -O3 -xHOST -qopenmp -ip -no-prec-div -I$(MK...
FC = mpiifort -O3 -xHOST -qopenmp -ip -no-prec-div -axC...
LIB= -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mk...
- Numerical Materials Simulator
CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp
FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp
LIB= -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_blacs_...
** Make [#q382e136]
In the source directory (source/) type
$ make
** Testing [#y4529da9]
In the work/ directory, type
$ mpirun -np 4 ../source/openmx --runtest
or in other directory do the same.
In the latter case, make sure that input_example is copie...
終了行:
* Installation [#e7fefe8d]
Below how to compile OpenMX is described. We are supposed...
#Contents
** Prep [#g1721390]
Let us suppose we going to put the source code in ${HOME}...
First, create the source directory by typing
$ mkdir -p ~/OpenMX/src
in the home directory.
Then move to the directory as:
$ cd ~/OpenMX/src
** Download [#b658e611]
In the source directory type
$ wget http://t-ozaki.issp.u-tokyo.ac.jp/openmx3.9.tar.gz
and extract it by typing
$ tar zxvf openmx3.9.tar.gz
We also download the patch (if available, depending on th...
$ wget http://www.openmx-square.org/bugfixed/20Feb11/pat...
** Applying the patch [#m3c74511]
Go to the source directory as:
$ cd openmx3.9/source
and apply the patch (extract the patch file) as:
$ tar zxvf ../../tar zxvf ../../patch3.9.2.tar.gz
For the patch for openmx3.9:
$ mv kpoint.in ../work
See [[README.txt>http://www.openmx-square.org/bugfixed/20...
Note that the path to patch depends on where you download...
** Editing makefile [#ye97f41a]
Go to the source directory and set the compiler and optio...
- "smith" cluster
CC = mpiicc -O3 -xHOST -qopenmp -ip -no-prec-div -I$(MK...
FC = mpiifort -O3 -xHOST -qopenmp -ip -no-prec-div -axC...
LIB= -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mk...
- Numerical Materials Simulator
CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp
FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp
LIB= -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_blacs_...
** Make [#q382e136]
In the source directory (source/) type
$ make
** Testing [#y4529da9]
In the work/ directory, type
$ mpirun -np 4 ../source/openmx --runtest
or in other directory do the same.
In the latter case, make sure that input_example is copie...
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