第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Let us make the AENET directory in the home directory as follows:

$ cd
$ mkdir -p ~/AENET/src

and go to the source directory

$ cd AENET/src

Download the tar ball

$ wget http://ann.atomistic.net/files/aenet-2.0.3.tar.bz2

and untar it:

$ tar jxvf aenet-2.0.3.tar.bz2

Go to the source directory

$ cd aenet-2.0.3

Then we first compile the L-BFGS library. Go to the lib/ directory

$ cd lib

Change the compiler as appropriate (I use ifort in this case)

FC = ifort -c

Change the compiler option as well, for e.g.,

FCFLAGS = -O2 -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX

and build

$ make

Then go to the source directory

$ cd ../src

modify "makefiles/Makefile.ifort_intelmpi": I add the following options to FCFLAGS fofr the smith cluster:

-O2 -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX

and make

$ make -f makefiles/Makefile.ifort_intelmpi