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 smith@Morikawa Group, Osaka University.

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

intel/2020.2.254
intelmpi/2020.2.254
python/3.8

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

The following option may be added to FFLAGS* in "make.inc"

-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX

Then type Furthermore, the following should be added (not to be overwritten) to IFLAGS in "make.inc"

-I$(MKLROOT)/include/fftw

Then type

$ make pw

Yambo †

According to the makefile

$ make yambo

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