WIEN2k 24.1

[boegel]

• link to support ticket: #2024110860000772
• website: https://www.wien2k.at
• installation docs: (see existing easyconfigs for WIEN2k)
• toolchain: intel/2023a (or newer)
• easyblock to use: (see existing easyconfigs for WIEN2k)
• required dependencies:
  • (see existing easyconfigs for WIEN2k)
• notes:
  • update of WIEN2k-23.2-intel-2021b.eb
  • this is licensed software, so sources are not freely available
• effort: (TBD)
• other install methods
  • conda: no
  • container image: no
  • pre-built binaries (RHEL8 Linux x86_64): no
  • easyconfig outside EasyBuild: no

[boegel]

@PetrKralCZ What's the status of this?

[boegel]

siteconfig_lapw output includes:

 Your LIBXC options are:    -DLIBXC -I/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/libxc/6.2.2-intel-compilers-2023.1.0/include/
 Your LIBXC libraries are:  -L/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/libxc/6.2.2-intel-compilers-2023.1.0/lib// -lxcf03 -lxc

But linking of lapw0_mpi fails with errors like:

ld: libxc_mod.o: in function `libxc_mod_mp_libxc_end_':
libxc_mod.F:(.text+0x67): undefined reference to `xc_f03_lib_m_mp_xc_f03_func_end_'
ld: libxc_mod.F:(.text+0xc2): undefined reference to `xc_f03_lib_m_mp_xc_f03_func_end_'

because -lxcf03 -lxc is not actually being used for some reason?!

[boegel]

@PetrKralCZ Can you give a status update on this (incl. an estimate of how much time you've spent on this already)?

[PetrKralCZ]

I spent about 5 days on WIEN2k already.
The problem I am having now is the following:
The only binary (out of 19) which fails to build is lapw0_mpi because for some reason the flags -lxcf03 -lxc are not included in the compile command.
In the Makefile.ifort it seems the compile commands for lapw0 and lapw0_mpi should end the same way:
Note that R_LIBS have nothing to do with the R language. It stands for "real libraries" in here.

R_LIBS     = $(FFTW_LIBS) -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core $(LIBXC_LIBS) 
RP_LIBS = $(FFTW_PLIBS) $(R_LIBS) 
...Makefile
$(S_EXEC): $(OBJS)
	$(FORT) -o $(S_EXEC) $(OBJS) $(LDFLAGS) $(R_LIBS)

$(P_EXEC): $(OBJS)
	$(FORT) -o $(P_EXEC) $(OBJS) $(LDFLAGS)  $(RP_LIBS) 

But they don't:

@@ -1,6 +1,6 @@
-ifort
+mpiifort
 -o
-./lapw0
+./lapw0_mpi
 cputim.o
 modules.o
 libxc_mod.o
@@ -181,9 +181,22 @@
 -L/apps/gent/RHEL8/cascadelake-ib/software/Python/3.11.3-GCCcore-12.3.0/lib
 -L/apps/gent/RHEL8/cascadelake-ib/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64
 -L/apps/gent/RHEL8/cascadelake-ib/software/intel-compilers/2023.1.0/compiler/2023.1.0/linux/compiler/lib/intel64
--L/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/FFTW/3.3.10-intel-compilers-2023.1.0/lib64
+
+-lfftw3_mpi
+
+-lfftw3_mpi
 -lfftw3
--lfftw3_omp
+-Wl,-Bdynamic
+-Wl,--start-group
+-lmkl_scalapack_lp64
+-lmkl_blacs_intelmpi_lp64
+-lmkl_intel_lp64
+-lmkl_intel_thread
+-lmkl_core
+-Wl,--end-group
+-Wl,-Bdynamic
+-liomp5
+-lpthread
 -Wl,-Bdynamic
 -Wl,--start-group
 -lmkl_intel_lp64
@@ -193,7 +206,3 @@
 -Wl,-Bdynamic
 -liomp5
 -lpthread
--qopenmp
--L/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/libxc/6.2.2-intel-compilers-2023.1.0/lib/
--lxcf03
--lxc

I guess the only thing which is modifying those env vars is the wien2k.py easyblock here:

# libraries
liblapack = os.getenv('LIBLAPACK_MT').replace('static', 'dynamic')
libscalapack = os.getenv('LIBSCALAPACK_MT').replace('static', 'dynamic')
rlibs = "%s %s" % (liblapack, self.toolchain.get_flag('openmp'))
rplibs = [libscalapack, liblapack]
fftwver = get_software_version('FFTW')
if fftwver:
    suff = ''
    if LooseVersion(fftwver) >= LooseVersion("3"):
        suff = '3'
    rplibs.insert(0, "-lfftw%(suff)s_mpi -lfftw%(suff)s" % {'suff': suff})
else:
    rplibs.append(os.getenv('LIBFFT'))

rplibs = ' '.join(rplibs)

vars = {
    'FC': '%s' % os.getenv('F90'),
    'FOPT': '%s' % os.getenv('FFLAGS'),
    'MPF': '%s' % os.getenv('MPIF90'),
    'FPOPT': '%s' % os.getenv('FFLAGS'),
    'CC': os.getenv('CC'),
    'LDFLAGS': '$(FOPT) %s ' % os.getenv('LDFLAGS'),
    'R_LIBS': rlibs,  # libraries for 'real' (not 'complex') binary
    'RP_LIBS': rplibs,  # libraries for 'real' parallel binary
    'MPIRUN': '',
}

Note that R_LIBS and rlibs have nothing to do with the R language. It stands for "real libraries" in here.
I would expect this only appends stuff without possibly removing -lxcf03 -lxc but when I comment out the 'R_LIBS': ... line in wien2k.py easyblock, the compile command for lapw0_mpi changes like this:

@@ -184,19 +184,9 @@
 
 -lfftw3_mpi
 
--lfftw3_mpi
+-L/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/FFTW/3.3.10-intel-compilers-2023.1.0/lib64
 -lfftw3
--Wl,-Bdynamic
--Wl,--start-group
--lmkl_scalapack_lp64
--lmkl_blacs_intelmpi_lp64
--lmkl_intel_lp64
--lmkl_intel_thread
--lmkl_core
--Wl,--end-group
--Wl,-Bdynamic
--liomp5
--lpthread
+-lfftw3_omp
 -Wl,-Bdynamic
 -Wl,--start-group
 -lmkl_intel_lp64
@@ -206,3 +196,7 @@
 -Wl,-Bdynamic
 -liomp5
 -lpthread
+-qopenmp
+-L/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/libxc/6.2.2-intel-compilers-2023.1.0/lib/
+-lxcf03
+-lxc

So that line really is responsible for removing linking of xc.
Unfortunately some test cases run after generating the modulefile fail:

== 2024-12-19 13:05:34,323 build_log.py:171 ERROR EasyBuild crashed with an error (at easybuild/easybuild-framework/easybuild/base/exceptions.py:126 in __init__): Failed to find pattern ^:FGL002.*15.*total forces in TiO2.scf (at easybuild/easybuild-easyblocks/easybuild/easyblocks/w/wien2k.py:556 in test_cases_step)

Most of the flags the easyblock adds are duplicite. The only ones necessary to add seem to be -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64. But when trying this:

        # libraries
        liblapack = os.getenv('LIBLAPACK_MT').replace('static', 'dynamic')
        libscalapack = os.getenv('LIBSCALAPACK_MT').replace('static', 'dynamic') 
        rlibs = "%s %s" % (liblapack, self.toolchain.get_flag('openmp'))
        rplibs = [libscalapack, liblapack]
        fftwver = get_software_version('FFTW')
#        if fftwver:
#            suff = ''
#            if LooseVersion(fftwver) >= LooseVersion("3"):
#                suff = '3'
#            rplibs.insert(0, "-lfftw%(suff)s_mpi -lfftw%(suff)s" % {'suff': suff})
#        else:
#            rplibs.append(os.getenv('LIBFFT'))

        rplibs = ' '.join(rplibs)

        vars = {
            'FC': '%s' % os.getenv('F90'),
            'FOPT': '%s' % os.getenv('FFLAGS'),
            'MPF': '%s' % os.getenv('MPIF90'),
            'FPOPT': '%s' % os.getenv('FFLAGS'),
            'CC': os.getenv('CC'),
            'LDFLAGS': '$(FOPT) %s ' % os.getenv('LDFLAGS'),
            'R_LIBS': rlibs,  # libraries for 'real' (not 'complex') binary
            'RP_LIBS': rplibs,  # libraries for 'real' parallel binary
            'MPIRUN': '',
        }

It still makes more changes to the compile command then expected including removing --lxcf03 --lxc.

[PetrKralCZ]

• {chem,numlib}[intel/2023a] WIEN2k v24.1, DFT-D3 v3.2.0, FFTW.MPI v3.3.10, ... easybuilders/easybuild-easyconfigs#22133