[Wien] WIEN crashing on Red Hat 9.0

Griselda Garcia ggarcia at fis.puc.cl
Fri Jul 16 23:55:14 CEST 2004


Dear WIEN Users,

We are trying to install and run the WIEN package on a PC's cluster with the 
following features:

Operating system: Red Hat 9.0 with latest libc patch
Memory: 10 x 2Gb
Number of PC and processors: 10 x Dual 2.8 Xeon processors with 
hyperthreading 
Switch: 1 Gb Backbone on UTP
Compilers: Intel Fortran 7.0 and gcc 3.2.2
Libraries: Intel MKL 7.0 Clusters version (include scalapack, blacs, etc.)
               Scalapack + Blacs + MKL 6.1
MPI version: MPICH 1.2.5 with the latest patch

WIEN configuration:

FOPT:-FR -mp -parallel
FPOPT:-parallel -FR -mp -w -I/usr/local/mpich/include -L/usr/local/mpich 
-lfmpich -lmpichfsup -lmpich
LDFLAGS:-Vaxlib -lPEPCF90 -lguide
DPARALLEL:-FR -mp -I/usr/local/mpich/include
R_LIBS:-L/opt/intel/mkl70cluster/lib/32 -lmkl_scalapack -lmkl_blacs 
-lmkl_blacsF77init -lmkl_lapack -lmkl_ia32 -lguide
RP_LIBS:-parallel -L/opt/intel/mkl70cluster/lib/32 -lmkl_scalapack 
-lmkl_blacs -lmkl_blacsF77init -lmkl_lapack -lmkl_ia32 -lguide
MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

The program compile without errors but the problems arise when we try to run 
the code for any case. All the tested cases were ran without problems in 
other computers (with other hardware and software specs.).
We are having problems of different origins: 
some cases hang on in single process and mpi option
others are killed by the system
others (with only one atom) are giving errors like 'LOPW Error' when the 
NMATMAX is 15000

Many combination of libraries and configuration options had been tested 
without success.

On the cluster of PCs we have other codes running without any problems, such 
as CPMD code with MPI option.

If anyone of you have any idea about solving these troubles, please let us 
know.

Regards, 

Griselda Garcia





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