[Wien] Help Request for making WIEN2K (ver18.2) programs executable.

Mon Oct 22 09:34:56 CEST 2018

Just a small note:
Gavin's instructions will definitely work. However, the default blas
package is _very_ suboptimal!

Some example times for the diag part of the serial test_case:
MKL: 16s
OpenBLAS: 18s
default blas (from Netlib): 80s !
(with i7-5820K, which has AVX2, hence roughly 4x speedup due to SIMD)

BTW the OpenBLAS bundles the lapack as well (at least on Fedora), hence
what you need is to follow Gavin's instuction but install "sudo dnf
install openblas-devel" (instead of the lapack-devel package) and set
your R_LIBS to just "-lopenblas". The default openblas package is the
serial version, hence no -lpthread is needed (this is probably the
reasonable setup for beginners). If you want to make use of thread
level parallelism in BLAS you can install the "dnf install openblasp-
devel", which is a threading enabled version of OpenBLAS. You R_LIBS
should be then "-lopenblasp -lpthread". I recommend to use the k-point
parallelization (with .machines file) with serial OpenBLAS though.

For really optimal speed I also recommend adding "-ftree-vectorize" to
your compiler options and possibly also "-march=native" if you intend
to run you Wien2k compilation on the build computer only (or if you
cluster has the same or newer cpus as your build machine). 

Best regards
Pavel

On Sun, 2018-10-21 at 21:56 -0600, Gavin Abo wrote:
> You likely need to use -lblas for libblas.so and -llapack for
> liblapack.so installed with "sudo yum install lapack-devel".
> A basic WIEN2k serial install with gfortran/cc on Fedora seems quite
> similar to Ubuntu [ 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html
>  , 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html
>  ] but Fedora uses yum packages:
> Using 64-bit 1.7GB Live image (Fedora-Workstation-Live-x86_64-28-
> 1.1.iso) from
> 
> https://getfedora.org/en/workstation/download/
> [liveuser at localhost ~]$ cat /etc/fedora-release 
> Fedora release 28 (Twenty Eight)
> [liveuser at localhost ~]$ sudo yum install tcsh
> ...
> Is this ok [y/N]: y
> ...
> [liveuser at localhost ~]$ sudo yum install gcc-gfortran
> ...
> Is this ok [y/N]: y
> ...
> [liveuser at localhost-live ~]$ sudo yum install lapack-devel
> ...
> Is this ok [y/N]: y
> ...
> [liveuser at localhost-live ~]$ ls /usr/lib64/liblapack*
> /usr/lib64/liblapacke.so        /usr/lib64/liblapack.so
> /usr/lib64/liblapacke.so.3      /usr/lib64/liblapack.so.3
> /usr/lib64/liblapacke.so.3.8    /usr/lib64/liblapack.so.3.8
> /usr/lib64/liblapacke.so.3.8.0  /usr/lib64/liblapack.so.3.8.0
> [liveuser at localhost-live ~]$ ls /usr/lib64/libblas*
> /usr/lib64/libblas.so    /usr/lib64/libblas.so.3.8
> /usr/lib64/libblas.so.3  /usr/lib64/libblas.so.3.8.0
> [liveuser at localhost WIEN2k]$ ls
> WIEN2k_18.2.tar
> [liveuser at localhost WIEN2k]$ tar xvf WIEN2k_18.2.tar 
> ...
> [liveuser at localhost WIEN2k]$ gunzip *.gz
> ...
> [liveuser at localhost WIEN2k]$ ./expand_lapw 
> ...
> continue (y/n) 
> y
> ...
> [liveuser at localhost-live WIEN2k]$ rm WIEN2k_INSTALLDATE
> [liveuser at localhost WIEN2k]$ ./siteconfig
> ...
> continue or stop (c/s) c
> ...
>   Selection: LG
> ...
>      Your compiler: gfortran
> ...
>      Your compiler: cc
> ...
>  Would you like to use LIBXC (that you have installed)? (y,N): 
> N
> ...
> Selection: R
>      Real libraries=-lblas -llapack -lpthread
> ...
>  Current settings:
>   O   Compiler options:        -ffree-form -O2 -ffree-line-length-
> none
>   L   Linker Flags:            $(FOPT) -L../SRC_lib
>   P   Preprocessor flags       '-DParallel'
>   R   R_LIBS (LAPACK+BLAS):    -lblas -llapack -lpthread
>   X   LIBX options:
>       LIBXC-LIBS:
> 
>   S   Save and Quit
> 
>       To change an item select option.
> Selection: S
> ...
>   Shared Memory Architecture? (y/N):y
>   Do you know/need a command to bind your jobs to specific nodes?
>   (like taskset -c). Enter N / your_specific_command: N
> ...
>    (y/N) N
> ...
>      Selection: Q
> ...
>      Selection: A
> ...
> Compile time errors (if any) were:
> 
> 
> Check file   compile.msg   in the corresponding SRC_* directory for
> the 
> compilation log and more info on any compilation problem.
> ...
>    Please enter the full path of the perl program: /usr/bin/perl
> ...
>  Please enter the full path to your temporary directory: /tmp
> ...
> [liveuser at localhost-live WIEN2k]$ ./userconfig
> ...
> Note: The above does not include other packages that might be needed
> for run-time (such as: sudo yum gnuplot octave grace) or post-
> processing programs [ 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html
>  , http://susi.theochem.tuwien.ac.at/reg_user/unsupported/ ].
> On 10/21/2018 1:08 PM, Ashwani Kumar wrote:
> > Dear Mam/Sir,
> > I am trying to install wien2k in fedora (system config. : 64 bit,
> > i7-8700 processor-6 cores, 8 gb ram). Almost every program have
> > this error (shown in BOLD), below is compile.msg from Pairhess
> > program::
> > _______________________________________________________________
> > gfortran -o pairhess energy.o findneigh.o findsymm.o fixup.o
> > gen_brav.o init.o main.o sortag.o dchdc.o  errclr.o errflg.o
> > gtfnam.o outerr.o expandset.o makehessb.o findequivs.o matcon.o
> > rigidb2.o atomic_mass.o -ffree-form -O2 -ffree-line-length-none
> > -L../SRC_lib /opt/libopenblas /opt/liblapack -lpthread
> > gfortran: error: /opt/libopenblas: No such file or directory
> > gfortran: error: /opt/liblapack: No such file or directory
> > make: *** [Makefile:61: pairhess] Error 1
> > ___________________________________________________________________
> > _______
> > So every program is non-executable. 
> > 
> > Thinking of missing link between gfortran /gcc , executed test
> > command :                                         
> > [hardy at localhost WIEN2K]$ gfortran testblas.c
> > /path/to/OpenBLAS/libopenblas.lib -o test
> > gfortran: error: testblas.c: No such file or directory
> > gfortran: error: /path/to/OpenBLAS/libopenblas.lib: No such file or
> > directory
> >  
> > Please help.
> > 
> > I am very thankful to Dr. Blaha for his kind support related to
> > WIEN2K program (his positive reply on 19/10/2018 made my task
> > easy). 
> > 
> > thanks,
> > Ashwani Kumar
>  
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html