[Wien] MPI Problem

[Oliver Albertini]

Dear W2K,

On an AIX 560 server with 16 processors, I have been running scf for NiO
supercell (2x2x2) in serial as well as MPI parallel (one kpoint). The
serial version runs fine. When running in parallel, the following error
appears:

STOP LAPW2 - FERMI; weighs written
"errclr.f", line 64: 1525-014 The I/O operation on unit 99 cannot be
completed because an errno value of 2 (A file or directory in the path name
does not exist.) was received while opening the file.  The program will
stop.

A similar error that appears which does not stop the program is the
following:

STOP  LAPW0 END
"inilpw.f", line 233: 1525-142 The CLOSE statement on unit 200 cannot be
completed because an errno value of 2 (A file or directory in the path name
does not exist.) was received while closing the file.  The program will
stop.
STOP  LAPW1 END


The second error is always there, while the former only appears with more
than 2 (4,8 or 16) processors. Running the scf in serial took ~6.5 minutes,
in parallel with two processors ~9.5 minutes. The problem occurs regardless
of MPI/USER_REMOTE set to 0 or 1.


My compile options:

FC = xlf90
MPF = mpxlf90
CC = xlc -q64
FOPT =  -O5 -qarch=pwr6 -q64 -qextname=flush:w2k_catch_signal
FPOPT =  -O5 -qarch=pwr6 -q64 -qfree=f90
-qextname=flush:w2k_catch_signal:fftw_mpi_execute_dft
#DParallel = '-WF,-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = -L /lapack-3.4.2/ -L /usr/lpp/ppe.poe/lib/ -L /usr/local/lib -I
/usr/include -q64 -bnoquiet
R_LIBS     = -llapack -lessl -lfftw3 -lm -lfftw3_essl_64
RP_LIBS = $(R_LIBS) -lpessl -lmpi -lfftw3_mpi

WIEN_MPI_RUN='poe _EXEC_ -procs _NP_'

.machines and host.list attached.

As always, any advice on this matter would be great,

Oliver Albertini
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