第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile yambo with pw.x of Quantum-ESPRESSO (version 6.6) on SQUID at Cybermedia Center, Osaka University (see the link to install pw.x without yambo).

First of all, make sure that the modules are loaded properly. In this tutorial, the following modules are used:

BaseCPU/2021

To load the above modules, add the following in ${HOME}/.bashrc:

module load BaseCPU/2021

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

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