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qe,aenetのmake

Last updated at Posted at 2024-12-12

まず、ohtakaのhomeにはいてください。windowsの場合は、Tera Termで登録してください。

cd ~
mkdir AENET
cd AENET
wget http://ann.atomistic.net/files/aenet-2.0.3.tar.bz2
tar jxvf aenet-2.0.3.tar.bz2
cd aenet-2.0.3
cd ..
cd lib
vi Makefile

Makefileの中身を変更

FC      = ifort -c
FCFLAGS = -O2

SHRLD    = gcc
SHRFLAGS = -fPIC
SHARED   = -shared
SHRLIB   = -lm -lgfortran

TAR       = tar
AR        = ar
ARFLAGS   = -crusv
:wq

保存する。コンパイルを実行します。

cd ../src
make -f makefiles/Makefile.ifort_intelmpi
cd ..
cd bin
ls

binファルダーにファイル(generate.x-2.0.3-ifort_intelmpi、predict.x-2.0.3-ifort_intelmpi、train.x-2.0.3-ifort_intelmpi)があるかを確認して

mv generate.x-2.0.3-ifort_intelmpi generate.x
mv predict.x-2.0.3-ifort_intelmpi predict.x
mv train.x-2.0.3-ifort_intelmpi train.x

aenetのmakeはokです。
次はqeのmake

cd ~
mkdir QE
cd QE

QE専用のファルダーを作成して、ダンロードする。

git clone https://github.com/QEF/q-e.git
cd q-e
module purge
module load intel_compiler/2020.4.304 intel_mpi/2020.4.304
./configure --enable-openmp --with-scalapack=intel
make all
cd bin
ls

pw.x pp.x neb.x といったファイルができたかを確認する。
これでソフトのインストールが全部完成。

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