Yundi, Gavin,

Thank you, I will try it.


De: Wien <> en nombre de Gavin Abo 
Enviado: lunes, 16 de abril de 2018 09:32:11 p. m.
Asunto: Re: [Wien] WIEN2k 17.1 Intel 18

If you use a bash shell, try in .bashrc [

source /opt/intel/compilers_and_libraries_2018/linux/bin/ intel64

If you use a csh shell, try in .cshrc:

source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.csh 

The two scripts ( and were needed for that very 
old ifort 11 version. The new ifort 18 versions, like 2018.0.128, should only 
need the one script (

Run siteconfig:

username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ ./siteconfig

S   Specify a System
LI   Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi)) <- Use this for 
Intel 2018.0.128
O   Compiling Options (Compiler/Linker, Libraries)

For the "Current settings", the recommended options should be a good starting 
point.  So use them.

 Recommended options for system linuxifc are:
      Compiler options:        -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
      Linker Flags:            $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) 
      Preprocessor flags:      '-DParallel'
      R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread

For Intel 2018.0.128, if you get a -openmp error when you compile, you likely 
have to change that to -qopenmp [
 ] in R_LIBS of the current settings.

Current settings:
  R   R_LIBS (LAPACK+BLAS):    -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread
  X   LIBX options:            -DLIBXC -I/home/username/libxc/include
      LIBXC-LIBS:              -L/home/username/libxc/lib -lxcf03 -lxc

Before running siteconfig and (re)compiling, it is assumed that libxc was 
already installed [ ].  
If libxc 3.0.0 is used then you should be good.  If you use a newer libxc 4.x 
version, then you will need to apply the libxc.patch [ ] or the fixed libxc.F 
file [ ] 

  S   Save and Quit <- Save the current compiler settings
R   Compile/Recompile
A   Compile all programs
Compile time errors (if any) were:
                                                             <- If all goes 
well, there should be no error messages here.

Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

On 4/16/2018 5:17 PM, delamora wrote:

I am trying to install WIEN2k 17.1 and it requires recent intel compiler, I 
have the intel 2018.0.128

In the usersguide it says (page 221);


Add some thing like:
               source /opt/intel/11.0/074/bin/ifortvars.csh intel64
               source /opt/intel/11.0/074/mkl/tools/environment/mklvarsem64t.csh
to your .cshrc file (or similar statements for .bashrc).

I found, for the first;


but for


I found


In the "siteconfig", in the compiler options it shows, at the beginning;
             L   Linker Flags:            $(FOPT) 
-L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -pthread
I search in mkl/lib and I do not see "em64t", what I see is;

So, what options should I use for the newer Intel package?


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