installation de WIEN2k18.2

installation de WIEN2k18.2

1 : Set the Intel compilation environment:

Check the compiler used:

> which ifort icc mpiifort                                             

If the display does not exist, you can set the Intel compiler environment similar to the following (the specific path depends on the system you are using)

set Intel MKL environment:

> gedit ~/.bashrc

copy to bashrc ：

source /opt/intel/compilers_and_libraries_2020.0.166/linux/bin/compilervars.sh intel64
source //opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/bin/mklvars.sh intel64
source /opt/intel/compilers_and_libraries_2020.0.166/linux/bin/iccvars.sh  intel64
source /opt/intel/compilers_and_libraries_2020.0.166/linux/bin/ifortvars.sh intel64
source /opt/intel/impi/2018.5.288/intel64/bin/mpivars.sh intel64
 
> if ifort not found see this vedio 
#install intel 2020 :
voir https://www.youtube.com/watch?v=S__pRws4SMA

2 : install FFTW3:

> tar -xzvf fftw-3.3.8.gz
> cd fftw-3.3.
./configure --prefix=/opt/fftw-3.3.8/ CC=icc F77=ifort MPICC=mpiicc -enable-mpi
ou
>./configure --prefix=/opt/fftw-3.3.8 CC=gcc CXX=icpc FC=ifort \\
 MPIICC=mpiicc DFLAGS="-03"
> make         
> make install 

3 : install WEN2k 18.2:

Before building you must export the MKL_TARGET_ARCH environment variable:

export MKL_TARGET_ARCH=intel64
MKL_TARGET_ARCH = intel64 

tar xvf WIEN2k_18.2.tar
gunzip *.gz
./expand_lapw
./siteconfig_lapw
 
 ''' 
    if you get any error  look to "siteconfig_lapw" then change if not continue

     #!/bin/csh -f
     by 
    #!/bin/tcsh -f

 '''


step 1
#S specify a system 

SELECT :LI : "LI Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi))"

C specify compiler 
 Recommended setting for f90 compiler: ifort
    "Your compiler:  ifort"
Recommended setting for C compiler: cc
    "Your compiler: gcc"

#O specify compiler options, BLAS and LAPACK 

selection : L L

$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
ou 
$(FOPT) -L/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/intel64 -pthread


R R_LIB (LAPACK+BLAS):     -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core

change by 

R_LIB (LAPACK+BLAS):

-mkl -L/opt/intel/mkl/lib/intel64libmkl_blacs_lp64.a  -L/opt/intel/mkl/lib/intel64/libmkl_sequential.a  
 -L/opt/intel/mkl/lib/intel64/libmkl_scalapack_lp64.a  
-L/opt/intel/mkl/lib/intel64/ -lmkl_lapack95_lp64
 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -qopenmp -lpthread


 "si vous avez problem avec -openmp chnage par -qopenmp"

S save and Quit 

#P configure Parallel execution 
Shared Memory Architecture? (y/n) 
"n"
Do you know/need a command to bind your jobs to specific nodes?
(like taskset -c). Enter N / your_specific_command:
"enter"
On most mpi2-versions, it is better to start an mpijob on the original machine
and not via ssh on a remote system. If you are using mpi2 set MPI_REMOTE to 0
Set MPI_REMOTE to 0 / 1:
"0"

Remote shell (default is ssh) =
"ssh"
Remote copy (default is scp) =
"scp"

This is useful only for BIG cases (50 atoms and more / unit cell)
and your HARDWARE has at least 16 cores (or is a cluster with Infiniband)
You need to KNOW details about your installed MPI, ELPA, and FFTW )
(y/N)
"y" 

Recommended setting for parallel f90 compiler (default): mpiifort
Current selection: mpiifort
Your compiler:
"mpiifort"
Do you want to use a present ScaLAPACK installation? (Y,n):
"y"
Do you want to use the MKL version of ScaLAPACK? (Y,n):
"y"
There is no $INTEL_TARGET_ARCH defined in your environment.
Please specify your MKL_TARGET_ARCH (e.g. intel64)!:
"intel64" 
Do you use Intel MPI? (Y,n):
"y"
SCALAPACKROOT:       /opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/lib/
  SCALAPACK_LIBNAME:   mkl_scalapack_lp64
  BLACSROOT:           /opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/lib/
  BLACS_LIBNAME:       mkl_blacs_intelmpi_lp64
  MKL_TARGET_ARCH:     intel64
Is this correct? (Y,n):
"y"

Do you want to use a present FFTW installation? (Y,n):
"y"

Do you want to automatically search for FFTW installations? (Y,n):
"n"

Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2):
"FFTW3"

Present FFTW root directory is: "/opt/fftw-3.3.8/"
Please specify the path of your FFTW installation (like /opt/fftw3/) or accept present choice (enter):
 "/opt/fftw-3.3.8/"

The present target architecture of your FFTW library is: lib64
Please specify the target achitecture of your FFTW library (e.g. lib64) or accept present choice (enter):
"lib"

The present name of your FFTW library: fftw3
Please specify the name of your FFTW library or accept present choice (enter):
"fftw3"

FFTWROOT: /opt/fftw-3.3.8/
FFTW_VERSION: FFTW3
FFTW_LIB: lib
FFTW_LIBNAME: fftw3
Is this correct? (Y,n):
"y"

Do you want to use ELPA? (y,N):
"N"

Please specify your parallel compiler options or accept the recommendations (Enter - default)!:
"enter"
Please specify your MPIRUN command or accept the recommendations (Enter - default)!:
"enter"

S Accept, Save, and Quit
R Restart Configuration
Q Quit and abandon changes
Please accept and save these settings, restart the configuration, or abandon
your changes.
If you want to change anything later on you can redo this whole configuration
process or you can change single items in “Compiling Options”.
Selection:
"S"

#D Dimension Parameters "facultatif "
 Change parameters in:
 1 : 1   lapw1  (e.g. NMATMAX, NUME)
Which parameter to change? (q to quit): NMATMAX

：
NMATMAX=20000
NUME=2000

 Q quit 

#R Compile/Recompile
   Selection:  A

   "if you don't have any error"
           congratulation 
then continue

#L Perl Path (if not in /usr/bin/perl)
entre
#T Temp Path
 entre 

$./userconfig_lapw

Continue until "y" 

Edit .rhosts file now?'
N

$./w2web


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By Bekkali Hamza
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