第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#b8005dcb]
Here how to compile Quantum-ESPRESSO 6.6 on smith@Morikaw...
First of all, make sure that the modules are loaded prope...
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}/....
module load intel/2013.0.080
module load intelmpi/2013.0.080
Make sure that old settings for intel compiler are delete...
Let us first make directories for source codes, pseudopot...
$ 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/Q...
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' ...
and type make
$ make pw
Finally we get the following error...
read_upf_v2.f90(377): error #6457: This derived type nam...
[NODELIST]
TYPE (nodeList),POINTER :: tmpList
------------^
read_upf_v2.f90(865): error #6457: This derived type nam...
[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....
make: *** [mods] Error 1
I'm still working to resolve this issue...
終了行:
* Installation [#b8005dcb]
Here how to compile Quantum-ESPRESSO 6.6 on smith@Morikaw...
First of all, make sure that the modules are loaded prope...
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}/....
module load intel/2013.0.080
module load intelmpi/2013.0.080
Make sure that old settings for intel compiler are delete...
Let us first make directories for source codes, pseudopot...
$ 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/Q...
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' ...
and type make
$ make pw
Finally we get the following error...
read_upf_v2.f90(377): error #6457: This derived type nam...
[NODELIST]
TYPE (nodeList),POINTER :: tmpList
------------^
read_upf_v2.f90(865): error #6457: This derived type nam...
[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....
make: *** [mods] Error 1
I'm still working to resolve this issue...
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