[Wien] Parallel compilation

[Peter Blaha]

I'm compiling on a Xeon cluster with ifort 9.0 and Intels cluster development
toolkit (cluster-mkl; which includes Scalapack and blacks) using
the following options:

FC = ifort
MPF = mpif90
CC = icc
FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -parallel
FPOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -parallel
DParallel = '-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = -L/opt/local/intel/mkl721/lib/em64t -Vaxlib -static-libcxa  -lpthread -pthread -parallel
R_LIBS = -L../SRC_lib -lgoto_p4-64_1024p-r0.97 -lmkl_lapack64 -lmkl_em64t -lguide
C_LIBS = $(R_LIBS)
RP_LIBS = $(R_LIBS) -L /opt/local/intel/mkl721cluster/lib/em64t/ -lmkl_scalapack -lmkl_blacs -lmkl_em64t


Note, that I'm using a "parallel compiler" mpif90, which is  a script 
provided by our sysadmin. It uses of course also the ifort compiler, but has 
all the necessary libraries for mpi support.

You need to find out about your "missing objects". Most likely these are
library functions from blacs or scalapack and maybe you have to specify
some additional libraries, change the order of the libraries or specify
some libraries twice.

Since every system has it's own library structure it is almost impossible
to guide you from an external site.

Anyway, on 36 dual Xeon nodes I can run a system with 500 atoms and 
NMATMAX=30000 in less than one hour; on 16 nodes it takes about 2h.

PS: On my display it does not display the "-lpblas" correctly, but says: –lpblas 
 Typo ??? not the correct "minus" sign ??


> Dear WIEN2K community,
>  I’m trying compile WIEN2k for parallel run on an Intel processors (Dual
> Xeon) based cluster with compiler Intel 9.0 and MKL 7.2.1 in Linux Debian
> 3.3.5-13 (kernel 2.6.12), also the BLACS and ScaLAPACK (version 1.7) were
> installed for Linux environment (compiled in the system). When it’s
> compiling for parallel files, only LAPW0_mpi and LAPW2_mpi are done but
> don’t compile LAPW1_mpi. The compilation shows errors - missing object
> file... etc.
> The configuration for compiler - parallel execution - is:
> 
> parallel f90 compiler: /opt/intel/mpich/bin/mpif90
> 
> RP_LIB(SCALAPACK+PBLAS): -L/opt/intel/mpich/lib -L/usr/lib
> -L/opt/intel/mkl721/lib/32 -mkl_lapack -lmkl_ia32 -lguide -mkl_solver
> -lscalapck -lblas-3 –lpblas -lblacs -lmpi
> FPOPT(par.comp.options): -free
> 
> I try various configurations, but don’t work!
> 
> Anybody help me, please?
> 
> Best regards
> 
> E. Galego
> 
> 
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                                      P.Blaha
--------------------------------------------------------------------------
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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