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• QE_tutorial/install_laurel_new_6.6 へ行く。
  • 1 (2020-11-10 (火) 14:51:29)
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Installation †

Here how to compile yambo with pw.x of Quantum-ESPRESSO (version 6.6) on Laurel 2 at Institute for Information Management and Communication, Kyoto University.

First of all, make sure that the modules are loaded properly.

Let us first make directories for source codes, pseudopotentials, and calculations for Quantum-ESPRESSO in the home directory, for e.g.

$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out

Obtaining the code †

In the ${HOME}/QE/src directory, type

$ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.6

If "qe-6.6" is not specified, "q-e" is generated. One can also do

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2

and untar

$ tar jxf q-e-qe-6.6.tar.bz2
$ mv q-e-qe-6.6 qe-6.6

Configure and build †

pw.x †

In qe-6.6, execute the following

$ MPIF90=mpiifort \
DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' \
FFT_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm' \
LAPACK_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm' \
BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm' \
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm' \
BLACS_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm' \
./configure --enable-openmp

Then type

$ make pw

Yambo †

According to the makefile

$ make yambo ypp p2y

The yambo, ypp, p2y commands may be installed in the YAMBO/bin directory.