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Installation †

PIMD + Quantum-ESPRESSO †

Here how to compile PIMD 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 , 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)

  LIBQE = -L../lib/qe/q-e-qe-6.2.1/qelib -lqe
  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

  ./configure -enable-openmp=yes --with-elpa BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmpi' FFT_LIBS='-I ${MKLROOT}/include/fftw -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' IFLAGS='-I../include -I ${MKLROOT}/include/fftw/ -I $(TOPDIR)/FoX/finclude' MODFLAGS='-I$(TOPDIR)/FoX/finclude'

  and replace

  -D__FFTW

  with

  -D__FFTW3

  in make.inc.
• Build

  $ make pw

• Finally we build PIMD by simply executing the followings:

  $ cd ../../../compile
  $ make