[Wien] Compiling Wien under Linux on PowerPC

[Peter Blaha]

Why did you use  FOPT  without the -q64 option ? Maybe -qarch=auto sets 
this automatically, but maybe you are still running in 32bit mode.
This could eventually explain the nn,kgen and lapw2 segmentation faults.

 > current:FOPT:-O3 -w -qarch=auto
 > current:FPOPT:-O5 -qarch=pwr5 -q64

Otherwise your reports hint very much that updates of compiler and essl 
are necessary, but of course there's never a guarantee.


> compilation resulted in a few error messages by compiling the source in 
> SRC_aim, SRC_broadening, SRC_eosfit6, and SRC_pairhess (the compile.msg 

This does NOT affect the "core" functionality of WIEN2k.

> xlf90_r -o ./aim moduls.o charge.o  gbass.o  gener.o  aim.o main1.o  outin.o  radial.o  reduc.o  rsur.o rotat.o  rotate.o  rotato.o  rotdef1.o sternb.o sum.o  vnorm.o  ylm.o  dtylm.o  sumd.o  grhosphe.o dradial.o  gen_change.o  rotat_back.o  rotate_back.o gen_brav.o  interst.o  sphere.o  init.o  onestep.o rsurf.o  gauleg.o  critic.o  surf.o integrho.o follow.o interp.o cputim.o jacobi.o ludcmp.o spline.o doit.o dtdtylm.o sumdd.o hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o  intlib.o davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o  -L../SRC_lib -lessl -llapack_lapw
> intlib.o: In function `gaus8':
> intlib.o(.text+0x7054): undefined reference to `i1mach'
> intlib.o(.text+0x7054): relocation truncated to fit: R_PPC_REL24 i1mach
> intlib.o(.text+0x7068): undefined reference to `d1mach'

d1mach and i1mach are contained in d1mach.c. For some reason it seems 
your make command did not compile this c file. What is your C compiler ?
Maybe it needs something like   xlc90 -q64   or -qarch=auto


eosfit6 compiled without problems. The "error" is no real error.

broadening and pairhess have some small non-standard f90 part. It will 
be fixed with the next release.

                                        P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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