[Wien] WIEN2k 17.1 Intel 18

[delamora]

Yundi, Gavin,

Thank you, I will try it.


Pablo

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gsabo at crimson.ua.edu>
Enviado: lunes, 16 de abril de 2018 09:32:11 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] WIEN2k 17.1 Intel 18


If you use a bash shell, try in .bashrc [ https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/775542 ]:


source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh intel64


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


source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.csh intel64

The two scripts (ifortvars.sh and mklvarsem64t.sh) were needed for that very old ifort 11 version. The new ifort 18 versions, like 2018.0.128, should only need the one script (compilervars.sh).


Run siteconfig:


username at computername:~/Desktop$ cd $WIENROOT
username at computername:~/WIEN2k$ ./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) -pthread
      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 [ https://software.intel.com/en-us/articles/intel-fortran-compiler-180-for-linux-release-notes-for-intel-parallel-studio-xe-2018#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 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html ].  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 [ https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ] or the fixed libxc.F file [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html ] first.

  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;

             ifortvars.csh

but for

             mklvarsem64t.csh

I found

             mklvars.csh
instead.

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;
             ia32
             intel64

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

Saludos

Pablo
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