[Wien] System configuration

[Gavin Abo]

For WIEN2k 18.2 to disable parallel after siteconfig has been ran once, 
you can try:

./siteconfig
P Configure Parallel Execution
Shared Memory Architecture? (y/N) y
Enter N / your_specific_command: N
Do you ... intend to run finegrained parallel? ... (y/N) N

To change parallel settings after siteconfig has been ran once with 
parallel enabled (with y to finegrained parallel):

./siteconfig
O Compiling Options
PO Parallel Options

To run siteconfig to get the install prompts like for the first time, 
remove the WIEN2k_INSTALLDATE file in your WIEN2k install folder [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html 
].

If you prefer to edit the siteconfig files in a text editor (after 
siteconfig has been ran once) before running siteconfig again, there are 
the files:

WIEN2k_SYSTEM
WIEN2k_OPTIONS
WIEN2k_COMPILER
WIEN2k_MPI
parallel_options

When I have to reinstall, install on other system with the same 
settings, or move to newer WIEN2k, I have found it convenient to keep 
the above files around.  As long as there wasn't any changes between 
WIEN2k versions that affected those files, I could use the files.  In 
particular the WIEN2k_OPTIONS file, where after siteconfig had been ran 
once, I replaced WIEN2k_OPTIONS (made with a set of working settings 
[1]) in my WIENROOT directory, then did for example:

./siteconfig
O Compiling Options (to load the WIEN2k_OPTIONS)
S Save and Quit (to save the WIEN2k_OPTIONS and have siteconfig 
automatically updated the Makefiles)
R Compile/Recompile
A Compile all programs

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html

On 5/23/2019 11:21 PM, Pavel Ondračka wrote:
> Right, as was written in the previous email, the provided config is a
> weird mix of ifort and gfortran options, also at some point in
> siteconfig you did chose that you want parallel build which now fails.
>
>> SRC_dstart/compile.msg:make: *** [para] Error 2
> All the errors which I have seen up to now are from building parallel
> mpi programs. It is likely that the serial stuff still built fine.
> BTW Even after fixing the flags (using for example instruction in the
> Gavins email) you will still miss the mpi libraries,  therefore it will
> not help much. Unfortunately, I don't know how to disable the parallel
> build after it has been enabled (and in general the siteconfig is not
> very good at clearing completely already set options), so you just have
> to ignore the errors for now and hope that the rest is fine (or clean
> your Wien2k folder, start from scratch with fresh gfortran config, and
> when it asks you about finegrained parallel just say no).
>
> The more important thing is, after using the new compile flags I have
> suggested in an earlier email, together with -lopenblas instead of the
> -lapack -lblas flags for the linker (and optionally with the provided
> patch), is the lapw1 faster?
>
> Best regards
> Pavel
>
> On Thu, 2019-05-23 at 20:18 -0600, Gavin Abo wrote:
>> The -mp1, -pad, -traceback, and so on look like ifort specific
>> compiler flags .
>> If you are using gfortran, compiler flags for gfortran need to be
>> used for the Compiling Options in siteconfig.  A good starting
>> pointing is to use the "Recommended options" by siteconfig for
>> linuxgfortran, which is seen in the post [1], before you start
>> customizing it with your own flags.  For example, gfortan has
>> -fbacktrace [2] instead of the -trackback that ifort has [3].
>> [1]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17903.html
>> [2] https://gcc.gnu.org/onlinedocs/gfortran/Option-Summary.html
>> [3]
>> https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-traceback
>>
>> On 5/23/2019 12:37 PM, Indranil mal wrote:
>>> I did the patching but after compiling I am getting the
>>> SRC_dstart/compile.msg:gfortran: error: buffered_io: No such file
>>> or directory
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line
>>> option ‘-mp1’
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line
>>> option ‘-prec_div’; did you mean ‘-mrecip’?
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line
>>> option ‘-pc80’; did you mean ‘-mpc80’?
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line
>>> option ‘-pad’
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line
>>> option ‘-ip’; did you mean ‘-p’?
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line
>>> option ‘-traceback’
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line
>>> option ‘-assume’; did you mean ‘-msse’?
>>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
>>> SRC_dstart/compile.msg:make: *** [para] Error 2
>>> ...