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  • 1 (2020-02-28 (金) 23:20:20)

*Installation [#xd4a725a]
#Contents
** PIMD + Quantum-ESPRESSO [#v148a95d]
Here how to compile [[PIMD>https://ccse.jaea.go.jp/software/PIMD/index.en.html]] version 2.3.0 with the Quantum-ESPRESSO (QE) on  Sekirei@ISSP, The Univ. of Tokyo.~
To use with PIMD, we are forced to use QE 6.2.1.
See also [[the link page>https://qiita.com/cometscome_phys/items/660a84119b5d4acce903]] , on which this page heavily relies.

Let us suppose the source code is located at
 ~/PIMD/src
In the home directory make the directory and change directory as
 $ mkdir -p PIMD/src/pimd-2.3.0
 $ cd PIMD/src/pimd-2.3.0
Then download the source code by typing
 $ wget https://ccse.jaea.go.jp/software/PIMD/download/pimd.2.3.0.tar
unntar it
 $ tar xvf pimd.2.3.0.tar
and create a directory to compile the program
 $ mkdir compile
All the source files are copied from the source directory as
 $ cd compile
and
 $ cp ../source/* .
In the compile directory, modify "makeifle" as follows:
- Compiler
 FCMP = mpif90
- Compiler options
 OPTS   =  -O3 -g -traceback \
 OPTS   =  -warn all -g -traceback -O3 -xCORE-AVX2 \
           -I ${MKLROOT}/include/fftw -w
- Compiler options for QE (should be consistent with QE, which will be compiled later)
 LIBMKL = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \
          -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread

Then generate modules necessary to compile the patched version of QE
 $ make common_variables.o
Then go to the library directro
 $ cd ../lib/qe
and download the QE source code:
 $ wget https://github.com/QEF/q-e/archive/qe-6.2.1.zip
Unzip and apply the patch modified personally by myself (see attached)
 $ unzip qe-6.2.1.zip
 $ patch -p0 < qe-6.2.1_to_pimdlib_new.patch
Then buld QE (actually library, not pw.x) as follows:
- Configuration
Execute the following
 MPIF90=mpif90 DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' FFT_LIBS=-lfftw3 SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp
- Build
 $ make pw

Finally we build PIMD by simply executing the followings:
 $ cd ../../../compile
 $ make

** PIMD + QE + AENET [#a904f508]
Here how to build PIMD with QE and [[AENET>http://ann.atomistic.net/]], a software for constructing atomic interaction potential based on artifitial neural networks.
See [[the link page>https://qiita.com/cometscome_phys/items/660a84119b5d4acce903]] as above.

Let's build AENET as follows:
First go to the library directory
 $ cd lib/aenet
and download the tar ball
 $ wget http://ann.atomistic.net/files/aenet-2.0.3.tar.bz2
and untar it
 $ tar xvf aenet-2.0.3.tar.bz2
if it doesn't work try
 $ bzip2 -dc aenet-2.0.3.tar.bz2 | tar xvf -
Go to the source directory
 $ cd aenet-2.0.3
and apply the patch as
 $ patch -u -p1 -d src < ../src.patch
Then we first compile the L-BFGS library.
Go to the lib/ directory
 $ cd lib
and change the compiler as appropriate (I use ifort in this case)
 FC = ifort -c
and build
 $ make
Then go to the source directory
 $ cd ../src
modify the make file in "makefiles/"
I use "Makefile.ifort_intelmpi"
as
 $ make -f makefiles/Makefile.ifort_intelmpi lib

Then go to the compile/ directory
 $ cd ../../../compile
and edit makefile. Activate aenet by
 AENET = -Daenet
and set the path to the library as
 LIBAENET    = -I../lib/aenet/aenet-2.0.3/src \
               ../lib/aenet/aenet-2.0.3/src/libaenet.a \
               ../lib/aenet/aenet-2.0.3/lib/liblbfgsb.a
and make:
 $ make clean; make