libdbcsr, MPI error

nadler rod... at gmx.ch
Thu Nov 25 15:53:52 CET 2010


The error still comes up after several intents. Current version
installed is 2.2.45. Furthermore, as mentioned in the first post:
independently of the number of cpus chosen, the execution stops after
a certain amount of cpu hours. In my case it is around 100 +/-10
hours; the guy from the support team told me that the same happens to
him after 163 +/-2 cpu hours, using the same input file I am using.
Any ideas about what could be the problem? Following, I put
informations about the clusters, compiler and current archfile.
Thanks!

Compiler: IBM XL Fortran for Linux, V12.1

The information about the machines:
Once, 1036 nodes of eServer BladeCenter JS20, having 2 PPC cpus
(2.2GHz) with 4GB RAM per node.
Then, 168 nodes of eServer BladeCenter JS21, having 4 PPC cpus
(2.3GHz) with 8GB RAM.
Communication occurs via Myrinet.

The current archfile is:

PERL     = perl
CC       = xlc
CPP      = cpp
FC       = xlf95_r -qsuffix=f=F
LD       = xlf95_r
AR       = ar -r
DFLAGS   = -D__AIX -D__ESSL -D__FFTSG -D__FFTW3 -D__parallel -D__BLACS
-D__SCALAPACK -D__LIBINT
CPPFLAGS = -C $(DFLAGS) -P -traditional \
			-I/gpfs/apps/FFTW/3.2.1/64/include
FCFLAGS  = -O2 -qstrict -q64 -qarch=ppc970 -qcache=auto -qmaxmem=-1 -
qtune=ppc970 \
			-I/gpfs/apps/FFTW/3.2.1/64/include \
			-I/gpfs/apps/LIBINT/1.1.4/64/include \
			-I/gpfs/apps/MPICH2/mx/1.0.8p1..3/64/include
FCFLAGS2 = -O0 -qstrict -q64 -qarch=ppc970 -qcache=auto -qmaxmem=-1 -
qtune=ppc970 \
			-I/gpfs/apps/FFTW/3.2.1/64/include \
			-I/gpfs/apps/LIBINT/1.1.4/64/include \
			-I/gpfs/apps/MPICH2/mx/1.0.8p1..3/64/include
LDFLAGS  = $(FCFLAGS) \
			-L/gpfs/apps/LAPACK/3.2.1/64/lib \
			-L/gpfs/apps/SCALAPACK/1.8/mpich2/64 \
			-L/gpfs/apps/FFTW/3.2.1/64/lib \
			-L/gpfs/apps/LIBINT/1.1.4/64/lib \
			-L/opt/ibmcmp/xlmass/5.0/lib64 \
			-L/gpfs/apps/MPICH2/mx/1.0.8p1..3/64/lib \
			-L/gpfs/apps/MPICH2/slurm/64/lib \
			-L/opt/osshpc/mx/lib64 \
			-L/usr/lib64
LIBS     =  -lscalapack \
			/gpfs/apps/SCALAPACK/1.8/mpich2/64/blacs.a \
			-lmass_64 \
			-lmpich -lpmi -lmyriexpress -lpthread \
			-llapack -lessl -lfftw3f -lfftw3 -lint -lderiv

OBJECTS_ARCHITECTURE = machine_aix.o

### To speed up compilation time ###
pint_types.o: pint_types.F
	$(FC) -c $(FCFLAGS2) $<
md_run.o: md_run.F
	$(FC) -c $(FCFLAGS2) $<
kg_energy.o: kg_energy.F
	$(FC) -c $(FCFLAGS2) $<
integrator.o: integrator.F
	$(FC) -c $(FCFLAGS2) $<
geo_opt.o: geo_opt.F
	$(FC) -c $(FCFLAGS2) $<
qmmm_init.o: qmmm_init.F
	$(FC) -c $(FCFLAGS2) $<
cp2k_runs.o: cp2k_runs.F
	$(FC) -c $(FCFLAGS2) $<
mc_ensembles.o: mc_ensembles.F
	$(FC) -c $(FCFLAGS2) $<
ep_methods.o: ep_methods.F
	$(FC) -c $(FCFLAGS2) $<
mc_ge_moves.o: mc_ge_moves.F
	$(FC) -c $(FCFLAGS2) $<
force_env_methods.o: force_env_methods.F
	$(FC) -c $(FCFLAGS2) $<
cp_lbfgs_optimizer_gopt.o: cp_lbfgs_optimizer_gopt.F
	$(FC) -c $(FCFLAGS2) $<
mc_types.o: mc_types.F
	$(FC) -c $(FCFLAGS2) $<
f77_interface.o: f77_interface.F
	$(FC) -c $(FCFLAGS2) $<
mc_moves.o: mc_moves.F
	$(FC) -c $(FCFLAGS2) $<


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