make cp2k ppc64

Francesco francesc... at
Sat Sep 19 20:33:04 CEST 2009

Hi to all,
I'm trying to re-compile cp2k (just updated) with the pasted arch file
that worked till April 2009 (onto barcelona supercomputing center)
with the command

make -j ARCH=Linux VERSION=popt

Now I obtain the following errors:
ln: creating symbolic link `mpif.h' to `/opt/osshpc/mpich-gm/64/
include/mpif.h': File exists
"message_passing.f90", 1516-036 (S) Entity mpi_mode_noput has
undefined type.
"message_passing.f90", 1516-036 (S) Entity mpi_mode_noprecede has
undefined type.
"message_passing.f90", 1516-036 (S) Entity mpi_mode_nosucceed has
undefined type.
"message_passing.f90", 1516-036 (S) Entity mpi_mode_nostore has
undefined type.
"message_passing.f90", 1516-036 (S) Entity mpi_lock_exclusive has
undefined type.
"message_passing.f90", 1516-036 (S) Entity mpi_lock_shared has
undefined type.
"message_passing.f90", 1516-036 (S) Entity mpi_mode_nocheck has
undefined type.
** message_passing   === End of Compilation 1 ===
1501-511  Compilation failed for file message_passing.f90.
make[1]: *** [message_passing.o] Error 1
make[1]: *** Waiting for unfinished jobs....

Further Informations:
- Fortran Compiler: xlf90
- C Compiler: xlc
- the uname -pa command gives
Linux login1 2.6.5-7.244-pseries64 #1 SMP Tue Aug 8 11:22:24 CEST 2006
ppc64 ppc64 ppc64 GNU/Linux

I've tried also other dozens of combinations but I've obtained error
in which the compiler complains for " missing character ' " in a lot
of file *.f in commented lines.
In the next step, I recompiled the FFTW3 (that with this arch file at
the end are not included in the final executable - also if I add the
flag D__FFTW3 to the DFLAGS). I've also asked to the technicians of
the cluster that said to me to refer to the pasted arch file.

Any help, infos and/or suggestions would be appreciated.
Thanks in Advance

PERL     = perl
CC       = mpicc
CPP      = cpp
FC       = mpif90  -qsuffix=f=F
LD       = mpif90
AR       = ar -r
           -D__parallel -D__BLACS -D__SCALAPACK
CPPFLAGS = -C $(DFLAGS) -P -traditional -I
FCFLAGS  = -O3 -qstrict -q64 -qarch=ppc970 -qcache=auto -qmaxmem=-1 -
FCFLAGS2 = -O0 -qstrict -q64 -qarch=ppc970 -qcache=auto -qmaxmem=-1 -
LDFLAGS  = $(FCFLAGS) -L/gpfs/apps/LAPACK/lib64 -L/gpfs/apps/SCALAPACK/

LIBS     = -lscalapack /gpfs/apps/SCALAPACK/lib64/blacsF77init_MPI-
PPC-0.a /gpfs/apps/SCALAPACK/lib64/blacs_MPI-PPC-0.a \
           -llapack -lessl /opt/ibmcmp/xlmass/4.3/lib64/libmass_64.a -
L/gpfs/apps/FFTW/3.1.1/64/xlf/lib/ -lfftw3f -lfftw3


### 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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