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@computername:~$ cd ~
username@computername:~$ wget http://www.fftw.org/fftw-3.3.8.tar.gz
...
username@computername:~$ tar xvf fftw-3.3.8.tar.gz
...
username@computername:~$ mv fftw-3.3.8 fftw3
username@computername:~$ cd fftw3
username@computername:~/fftw3$ ./configure FCC=ifort CC=icc MPICC=mpiicc
CFLAGS="-gcc-sys" --enable-mpi --prefix=$HOME/fftw3
...
username@computername:~/fftw3$ make
...
username@computername:~/fftw3$ make install
...
username@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@computername:~/fftw3$ cd ~/WIEN2k
username@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$(MKLROOT)/include
MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_
S Accept, Save, and Quit
R Restart Configuration
Q Quit and abandon changes
Please accept and save these settings, restart the configuration, or
abandon
your changes.
If you want to change anything later on you can redo this whole
configuration
process or you can change single items in "Compiling Options".
Selection: S
...
Selection: R
...
Selection: A
...
Compile time errors (if any) were:
...
Selection: Q
...
username@computername:~/WIEN2k$ 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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