make cp2k ppc64

Axel Kohlmeyer akoh... at gmail.com
Sat Sep 19 22:12:45 CEST 2009


On Sep 19, 2:33 pm, Francesco <francesc... at gmail.com> wrote:

hi francesco,


> 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:
> .
> "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....

this looks as if your MPI implementation does not
support MPI-2. this is now required to compile CP2k.

cheers,
   axel.

> 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
> Francesco
>
> --------------------------------------------------------------------------------------------------------------------------------------
> PERL     = perl
> CC       = mpicc
> CPP      = cpp
> FC       = mpif90  -qsuffix=f=F
> LD       = mpif90
> AR       = ar -r
> DFLAGS   = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL  \
>            -D__parallel -D__BLACS -D__SCALAPACK
> CPPFLAGS = -C $(DFLAGS) -P -traditional -I
> 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/gpfs/apps/LAPACK/lib64 -L/gpfs/apps/SCALAPACK/
> lib64/
>
> 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
>
> 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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