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
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Last-modified: 2020-02-28 (金) 23:45:00 (243d)