Adventures compiling YAMBO in an IBM powerpc (HUYGENS)

[obm]

Dear all,
I am struggling compiling YAMBO 3.2.5 using XLF compilers (V13 for fortran V11 for C) in a LINUX machine. (The HUYGENS supercomputer of Netherlands)

This is the configure line
./configure --with-blas="-lessl" --with-lapack="-lessl ../espresso/lapack-3.2/lapack.a" --with-iotk="../espresso/iotk" PFC="mpfort" FC="mpfort" FCFLAGS="-q64 -qthreaded -O4 -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qfree=f90" FFLAGS="-q64 -qthreaded -O4 -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q" --with-fftw-lib="-lessl" --with-netcdf-include="/sara/sw/netcdf-mp/4.1.2/include/" --with-netcdf-lib="/sara/sw/netcdf-mp/4.1.2/lib/" --enable-netcdf-LFS --enable-netcdf-hdf5

Notice that F77 and F90 behaviour seperately.

1st question: I tried many tricks to make YAMBO use essl as much as possible, but lapack is still being ignored

1st problem: "Do not optimize" (NoOpt) flags for free style fortran files do not contain -qfree=f90 and compilation of NoOpt modules fail with Syntax errors. Is there a way to control this on configure stage? I am really tired of editing Makefile

2nd problem: The xlf compilers also work in Linux. For example in yambo-3.2.5/src/modules/mod_logo.F one requires aix mentioned style otherwise xlf compilers fail with syntax error.


I will update this as I go

Any help is appreciated.
Cheers



update1:
adding -qsource in order to understand why exactly xlf is complaining actually solves the problem in mod_QP.F

very very strange

update2: No, it does not, mod_QP.f does not compile with xlf
You either have
181 | call degeneration_finder(Eo_sorted,QP_n_states,first_el,n_of_el,n_deg_grp,0.0001/HA2EV)
................................................................................a............
a - "mod_QP.f", line 181.80: 1513-061 (S) Actual argument attributes do not match those specified by an accessible explicit interface.
** qp_m === End of Compilation 1 ===
1501-511 Compilation failed for file mod_QP.f.
make: *** [mod_QP.o] Error 1

or
22 |module QP_m
"mod_QP.f", line 22.0: 1515-005 (S) Continuation line is not permitted at beginning of program or after INCLUDE, EJECT, @PROCESS statements or comment directive. Line is ignored.

update 3: (BUG)
modules makefile uses f77 flags while the source code is in f90

update 4: (BUG)
the -I directives for external mods (such as netcdf) are not passed to the compiler.

update 5: (BUG) (XLF_ONLY)
changed degeneration_finder(Eo_sorted,QP_n_states,first_el,n_of_el,n_deg_grp,0.0001/HA2EV) to
degeneration_finder(Eo_sorted,QP_n_states,first_el,n_of_el,n_deg_grp,3.6749326019E-06_SP)
(_SP) is not inherited

update 6: (BUG?)
replaced every number ending with . to ._SP

update 7: (BUG)
setting CC=xlcc makes configure fail complaining about precompiler,
settting CC=xlcc and CPP=cpp has the same result ??
looking at configure there are two "precompiler checks" one is for cpp, another one is "gcc -E -traditional"
if you set CPP=cpp second one fails, if you set CPP=gcc first one fails


I am giving up at this moment.

[claudio]

Dear Dr. O. Baris Malcioglu

first of all you can try to modify by hand the file config/setup that is generated by the configure
in such a way to include all the flags and options that you like.

for lapack and blas try to use --with-blas="-lessl" --with-lapack="../espresso/lapack-3.2/lapack.a"

for the others errors I will check a make you know

regards
Claudio Attaccalite

[obm]

After configuring for different handling of F77 and F90 files in configure, and after compiling files which actually use F77 style commenting (c )
I re-modify this file so that F77 and F90 compiler flags have the same settings, since the make file tries to compile free formatted fortran files with F77 compiler.

I also add missing -I for netcdf, and Yambo Includes to here

C.

Dear Dr. O. Baris Malcioglu

first of all you can try to modify by hand the file config/setup that is generated by the configure
in such a way to include all the flags and options that you like.

for lapack and blas try to use --with-blas="-lessl" --with-lapack="../espresso/lapack-3.2/lapack.a"

for the others errors I will check a make you know

regards
Claudio Attaccalite

[obm]

Today

1. I've started with configure line (modified according to suggestions of Claudio)

   Code: Select all

   ./configure 
   --with-blas="-lessl" 
   --with-lapack="-lessl  -llapack" 
   --with-iotk="../espresso/iotk" 
   PFC="mpfort" 
   FC="mpfort" 
   FCFLAGS="-q64 -qthreaded -O4 -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qfree=f90" 
   FFLAGS="-q64 -qthreaded -O4 -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q " 
   --with-netcdf-include="/sara/sw/netcdf/4.1.2/include/" 
   --with-netcdf-lib="/sara/sw/netcdf/4.1.2/lib/"  
   --enable-netcdf-LFS 
   --enable-netcdf-hdf5
   

2. then edited the config/setup
   1. I set f90suffix=.f90 (the bug was it was set to .f, and make was mistaking them as f77 files)
   2. I set the c compiler manually, due to bug in configure checks regarding cpp
   3. I add the -D flags (later to be edited out for linking) and -I flags to FCFLAGS and FFLAGS. The configure script fails if I add it at that stage.
   4. I set the noopt flags to use fflags and fcflags with -O0
   5. I modify incorrect lnetcdf variable to contain hdf5 correctly
3. then I added a precompiler flag XLF_SP to some .F source code which adds necessary _SP flags to parameters of some functions that are being called.

...and now I am almost there, just a few missing dependencies to certain HDF libraries in linking. No idea if the code is sane though.

Update: Since Yambo does preprocessing manually, it is better to move -D flags to cppflags.

[claudio]

Dear Baris Malcioglu

please check the last version of Yambo, where we improved the configuration scripts:

http://qe-forge.org/gf/project/yambo/fr ... ase_id=127