[Wien] System configuration

Gavin Abo gsabo at crimson.ua.edu
Tue May 28 08:17:53 CEST 2019 

Continuing from post [1], I did a parallel mpi compile of WIEN2k 18.2 
with fftw 3.3.8 (without ELPA), where -gcc-sys had to be added to CFLAGS 
[2], and siteconfig completed having no compile errors as seen below.

username at computername:~$ cd ~
username at computername:~$ wget http://www.fftw.org/fftw-3.3.8.tar.gz
...
username at computername:~$ tar xvf fftw-3.3.8.tar.gz
...
username at computername:~$ mv fftw-3.3.8 fftw3
username at computername:~$ cd fftw3
username at computername:~/fftw3$ ./configure FCC=ifort CC=icc MPICC=mpiicc 
CFLAGS="-gcc-sys" --enable-mpi --prefix=$HOME/fftw3
...
username at computername:~/fftw3$ make
...
username at computername:~/fftw3$ make install
...
username at computername:~/fftw3$ ls -l ~/fftw3/include ~/fftw3/lib
/home/username/fftw3/include:
total 220
-rw-r--r-- 1 username username  2447 May 27 22:57 fftw3.f
-rw-r--r-- 1 username username 54596 May 27 22:57 fftw3.f03
-rw-r--r-- 1 username username 31394 May 27 22:57 fftw3.h
-rw-r--r-- 1 username username 26983 May 27 22:57 fftw3l.f03
-rw-r--r-- 1 username username 18678 May 27 22:57 fftw3l-mpi.f03
-rw-r--r-- 1 username username 36969 May 27 22:57 fftw3-mpi.f03
-rw-r--r-- 1 username username  9624 May 27 22:57 fftw3-mpi.h
-rw-r--r-- 1 username username 25682 May 27 22:57 fftw3q.f03

/home/username/fftw3/lib:
total 2108
drwxr-xr-x 3 username username    4096 May 27 22:57 cmake
-rw-r--r-- 1 username username 1933432 May 27 22:57 libfftw3.a
-rwxr-xr-x 1 username username     893 May 27 22:57 libfftw3.la
-rw-r--r-- 1 username username  201232 May 27 22:57 libfftw3_mpi.a
-rwxr-xr-x 1 username username     939 May 27 22:57 libfftw3_mpi.la
drwxr-xr-x 2 username username    4096 May 27 22:57 pkgconfig
username at computername:~/fftw3$ cd ~/WIEN2k
username at computername:~/WIEN2k$ ./siteconfig
...
   Selection: P
...
   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: N
...
   Set MPI_REMOTE to  0 / 1: 1
...
      Remote shell (default is ssh) = ssh
...
      Remote copy (default is scp) = scp
...
Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run
    finegrained parallel?

    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
...
    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
...
Do you use Intel MPI? (Y,n):Y
...
   Your SCALAPACK_LIBS are:    -lmkl_scalapack_lp64 
-lmkl_blacs_intelmpi_lp64

   These options derive from your chosen settings:

   SCALAPACKROOT: 
/opt/intel/compilers_and_libraries_2019.4.243/linux/mkl/lib/
   SCALAPACK_LIBNAME:   mkl_scalapack_lp64
   BLACSROOT: /opt/intel/compilers_and_libraries_2019.4.243/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
To abort the FFTW setup enter 'x' at any point!
  Do you want to automatically search for FFTW installations? (Y,n):
Y
  Please specify a comma separated list of directories to search! (If no 
list is entered, /usr/local and /opt will be searched as default):
/home/username/fftw3
  Finding the required fftw2/3 mpi-files in /home/username/fftw3 ....

/home/username/fftw3/lib/libfftw3_mpi.a
/home/username/fftw3/mpi/.libs/libfftw3_mpi.a
could not find fftw ....
Your present FFTW choice is:
Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / 
FFTW2): FFTW3

Present FFTW root directory is:
Do you want to use a FFTW version from the list above? (Y,n):
Y
Please enter the line number of the chosen version!
1

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

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


   Your FFTW_OPT are:   -DFFTW3 -I/home/username/fftw3/include
   Your FFTW_LIBS are:  -L/home/username/fftw3/lib -lfftw3
   Your FFTW_PLIBS are: -lfftw3_mpi

   These options derive from your chosen Settings:

   FFTWROOT:            /home/username/fftw3/
   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)!:

    Please specify your MPIRUN command or accept the recommendations 
(Enter - default)!:

...

    Current settings:

          Parallel compiler      : mpiifort
          SCALAPACK_LIBS         : -lmkl_scalapack_lp64 
-lmkl_blacs_intelmpi_lp64
          FFTW_OPT               : -DFFTW3 -I/home/username/fftw3/include
          FFTW_LIBS              : -L/home/username/fftw3/lib -lfftw3
          FFTW_PLIBS             : -lfftw3_mpi
          ELPA_OPT               :
          ELPA_LIBS              :
          FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad 
-ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
          MPIRUN command         : mpirun -np _NP_ -machinefile _HOSTS_ 
_EXEC_


      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
...
   Selection: R
...
   Selection: A
...
Compile time errors (if any) were:

...
   Selection: Q
...
username at computername:~/WIEN2k$ ls -l *_mpi
-rwxr-xr-x 1 username username  1249480 May 27 23:51 dstart_mpi
-rwxr-xr-x 1 username username  3639968 May 27 23:51 hfc_mpi
-rwxr-xr-x 1 username username  3631648 May 27 23:51 hf_mpi
-rwxr-xr-x 1 username username 14045712 May 27 23:52 lapw0_mpi
-rwxr-xr-x 1 username username  1825512 May 27 23:52 lapw1c_mpi
-rwxr-xr-x 1 username username  1816920 May 27 23:52 lapw1_mpi
-rwxr-xr-x 1 username username  3081184 May 27 23:52 lapw2c_mpi
-rwxr-xr-x 1 username username  3081104 May 27 23:52 lapw2_mpi
-rw-r--r-- 1 username username  1533560 May 27 23:52 lapwso_mpi
-rwxr-xr-x 1 username username  2613072 May 27 23:52 nlvdw_mpi
-rwxr-xr-x 1 username username  2279792 May 27 23:52 nmrc_mpi
-rwxr-xr-x 1 username username  2279896 May 27 23:52 nmr_mpi

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html
[2] https://software.intel.com/en-us/forums/intel-c-compiler/topic/804830

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