libdbcsr, MPI error

[nadler]

Hi Urban,
Thanks for your reply. Now, I got the archfile which they used on
Magerit:

PERL     = perl
CC       = xlc
CPP      = cpp
FC       = xlf95_r -q64 -qsuffix=f=f90 -I/gpfs/apps/MPICH2/mx/
1.0.8p1..3/64/include
LD       = xlf95_r
AR       = ar -r
DFLAGS   = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL -D__parallel -
D__BLACS -D__SCALAPACK -D__LIBINT
CPPFLAGS = -C $(DFLAGS) -P -traditional -I/gpfs/apps/LIBINT/1.1.4/64/
include
FCFLAGS  = -O3 -qstrict -q64 -qarch=ppc970 -qcache=auto -qmaxmem=-1 -
qtune=ppc970
FCFLAGS2 = -O0 -qstrict -q64 -qarch=ppc970 -qcache=auto -qmaxmem=-1 -
qtune=ppc970
LDFLAGS  = $(FCFLAGS) \
                   -L/usr/lib64 \
                   -L/gpfs/apps/SCALAPACK/1.8/mpich2/64/ \
                   -L/gpfs/apps/LAPACK/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/
LIBS     = -lscalapack \
                   /gpfs/apps/SCALAPACK/1.8/mpich2/64/blacsF77init_MPI-
LINUX-0.a \
                   /gpfs/apps/SCALAPACK/1.8/mpich2/64/blacs_MPI-
LINUX-0.a \
                   -llapack -lessl \
                   /opt/ibmcmp/xlmass/5.0/lib64/libmass_64.a \
           -lint -lderiv \
                   -lmpich \
                   -lpmi \
                   -lmyriexpress \
                   -lpthread



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) $<

Do you have any suggestions for better compilation?
Thanks again.

Regards,
Roger