第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 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/2013.0.080
intelmpi/2013.0.080

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

module load intel/2013.0.080
module load intelmpi/2013.0.080

Make sure that old settings for intel compiler are deleted/commented out.

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-6.2.1' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.2.1

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

$ wget https://github.com/QEF/q-e/archive/qe-6.2.1.zip

and unzip

$ unzip qe-6.2.1.zip
$ mv q-e-qe-6.2.1 qe-6.2.1

Configure and build †

QE †

In qe-6.2.1, execute the following

$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI' LAPACK_LIBS='-mkl=parallel' ./configure --enable-openmp

and type make

$ make pw

Finally we get the following error...

read_upf_v2.f90(377): error #6457: This derived type name has not been declared.   
[NODELIST]
      TYPE (nodeList),POINTER :: tmpList 
------------^
read_upf_v2.f90(865): error #6457: This derived type name has not been declared.   
[NODELIST]
      TYPE(NodeList), POINTER  :: locList
-----------^
compilation aborted for read_upf_v2.f90 (code 1)
make[1]: *** [read_upf_v2.o] Error 1
make[1]: Leaving directory `/home/ikutaro/QE/src/qe-6.2.1/Modules'
make: *** [mods] Error 1

I'm still working to resolve this issue...