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• PIMD_tutorial_e/install へ行く。
  • 1 (2020-01-23 (木) 12:18:16)
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*Installation [#wbb3f364]
Here how to compile [[PIMD>https://ccse.jaea.go.jp/software/PIMD/index.en.html]] version 2.3.0 with the Quantum-ESPRESSO on the smith cluster system is described.~
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
 FFLAGS_NOMAIN   = -nofor_main -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX

 $ cp ../source/* .
In the compile directory, modify "makeifle" as follows:
- Compiler
 FCMP = mpiifort
- Compiler options
 OPTS   =  -O3 -g -traceback \
           -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX \
           -static-intel -qopenmp \
           -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

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=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' FFT_LIBS=-lfftw3 SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp
and modify the make.inc as follows:
 FFLAGS         = -O2 -assume byterecl -g -traceback -qopenmp -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX
- Build
 $ make pw

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