第一原理分子動力学プログラム STATE Senri Wiki

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• QE_tutorial/install_sb100_new_6.2.1 へ行く。
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* Installation [#b8005dcb]
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 [#ubfa34d0]
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 [#g2f40668]
*** QE [#hb036b69]
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...