第一原理分子動力学プログラム STATE Senri Wiki

Compilation (version 5.6.6) †

Copy the source code as

$ cp ~ikutaro/STATE/src/state-5.6.6.tgz .

and expand the source code as

$ gzip -c state-5.6.5.tgz | tar xf -

or

$ tar zxf state-5.6.5.tgz

to get a directory state-5.6.3 and subdirectories

README	arch/  build/  src/  util/

Then apply the latest patch in the state-5.6.3 directory, supposing patch is in the same directory, e.g.

$ patch -p1 < ./state-5.6.5-20180409.path

Go to src/ direcory, copy or make a symbolic link to one of make.arch* in ../arch

In the case of smith

$ ln -s ../arch/make.arch.intel_smith make.arch

In the case of ito in Kyushu University

$ ln -s ../arch/make.arch.intel_ito make.arch

On ito, we need to execute the following command or add it in ~/.bashrc

$ module load intel/2018.3

(just in case it is better to add "export LANG=C" in ~/.bashrc)

Finally execute make

$ make

to get the STATE executable.

To find how to specify the MKL library MKL, refer to Intel Math Kernel Library Link Line Adviser.