cp2k parallel compilation, compiler problem (intel f90)

[guille]

Hallo everyone,

Here another newbie trying to compile CP2K. I'm experiencing problems
in the parallel compilation, the serial version compiles and works
perfectly. The compiler version is intel 10.1.012 and mkl is
10.0.1.014

When I try to compile (make ARCH=Linux-x86-64-intel VERSION=popt) I
get this errors:


make -r -C /home/luduena/Projects/CP2K-hydra17/makefiles/../obj/Linux-
x86-64-intel/tools -f /home/luduena/Projects/CP2K-hydra17/makefiles/../
tools/Makefile SRCDIR=/home/luduena/Projects/CP2K-hydra17/makefiles/../
tools CC=cc
make[1]: Entering directory `/home/luduena/Projects/CP2K-hydra17/obj/
Linux-x86-64-intel/tools'
make[1]: Nothing to be done for `all'.
make[1]: Leaving directory `/home/luduena/Projects/CP2K-hydra17/obj/
Linux-x86-64-intel/tools'
make -r -C /home/luduena/Projects/CP2K-hydra17/makefiles/../obj/Linux-
x86-64-intel/popt -f /home/luduena/Projects/CP2K-hydra17/makefiles/../
makefiles/Makefile dependencies
make[1]: Entering directory `/home/luduena/Projects/CP2K-hydra17/obj/
Linux-x86-64-intel/popt'
machine.dep kinds.dep leap2fist.dep machine_intel.dep

** DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
** CPPFLAGS = -traditional -C -D__INTEL -D__FFTSG -D__parallel -
D__BLACS -D__SCALAPACK -P -D__COMPILE_ARCH="Linux-x86-64-intel" -
D__COMPILE_DATE="Mon Jul 7 10:44:42 CEST 2008" -
D__COMPILE_HOST="hydra17" -D__COMPILE_LASTCVS="/qs_rho_atom_methods.F/
1.56/Fri Feb 23 14:45:13 2007//" -I/home/luduena/Projects/CP2K-hydra17/
makefiles/../src
** FCFLAGS  = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0
** LDFLAGS  = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 -L/opt/intel/mkl/10.0.1.014/lib/em64t -L/opt/intel/fce/10.1.012/
lib
** LIBS     = -L/opt/intel/mkl/10.0.1.014/lib/em64t /opt/SCALAPACK/
libscalapack.a /opt/BLACS/LIB/blacsF77init_MPI-LINUX-0.a /opt/BLACS/
LIB/blacs_MPI-LINUX-0.a -lmkl_lapack -lmkl_em64t -lguide -lpthread

make[1]: Leaving directory `/home/luduena/Projects/CP2K-hydra17/obj/
Linux-x86-64-intel/popt'
make -r -j 4 -C /home/luduena/Projects/CP2K-hydra17/makefiles/../obj/
Linux-x86-64-intel/popt -f /home/luduena/Projects/CP2K-hydra17/
makefiles/../makefiles/Makefile _progr
make[1]: Entering directory `/home/luduena/Projects/CP2K-hydra17/obj/
Linux-x86-64-intel/popt'
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 atomic_charges.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 atoms_input.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 mol_kind_new_list_types.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 molecule_types_new.f90
ln: creating symbolic link `mpif.h' to `/opt/mpich-gm/include/mpif.h':
File exists
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 particle_list_types.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 qs_mo_types.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 cp_ddapc_methods.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 ewald_spline_util.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 qs_oce_types.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 pw_poisson_types.f90
mpif90 -FR -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-O0 qs_loc_types.f90
fortcom: Error: pw_poisson_types.f90, line 301: The shapes of the
array expressions do not conform.   [N_ORIG]
       n_orig=pw_grid_find_n( cell=cell_ref, cutoff=ABS(cutilev),&
-------^
fortcom: Error: pw_poisson_types.f90, line 311: The storage extent of
the dummy argument exceeds that of the actual argument.   [BOUNDS]
          CALL pw_grid_setup1(cell_ref, xc_super_ref_pw_grid,
print_section=print_section,&
^
fortcom: Error: pw_poisson_types.f90, line 327: The shapes of the
array expressions do not conform.   [N_NEW]
             n_new= pw_grid_n_for_fft(&
-------------^
fortcom: Error: pw_poisson_types.f90, line 331: The storage extent of
the dummy argument exceeds that of the actual argument.   [BOUNDS]
                CALL pw_grid_setup1(cell=cell_ref,
pw_grid=mt_super_ref_pw_grid,&
^
compilation aborted for pw_poisson_types.f90 (code 1)
make[1]: *** [pw_poisson_types.o] Error 1
make[1]: *** Waiting for unfinished jobs....
fortcom: Error: ewald_spline_util.f90, line 408: The shapes of the
array expressions do not conform.   [DN]
          dn = Eval_d_Interp_Spl3_pbc((/xs1,xs2,xs3/),TabLR,error)
----------^
compilation aborted for ewald_spline_util.f90 (code 1)
make[1]: *** [ewald_spline_util.o] Error 1
make: *** [build] Error 2



It looks like an error in the code but it can't be: This version of
the code used to compile with the older ifort 9.0 and mkl 8.0.2 (until
we updated). I tried also with the latest version of the compiler
(10.1.015) and I got the same errors, even without optimization flag.
May it be the mpich lib? (but the test program for that library is
compiling and running correctly)

If someone had some similar problem I would appreciate some hint on
how to solve this.

thanks in advance

guille

Ps
Ach, I forgot the arch file:

PERL     = perl
CC       = cc
CPP      = cpp
FC       = mpif90 -FR
LD       = mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
CPPFLAGS = -traditional -C $(DFLAGS) -P
FCFLAGS  = $(DFLAGS) -O0
LDFLAGS  = $(FCFLAGS) -L/opt/intel/mkl/10.0.1.014/lib/em64t -L/opt/
intel/fce/10.1.012/lib
LIBS     = -L/opt/intel/mkl/10.0.1.014/lib/em64t           \
           /opt/SCALAPACK/libscalapack.a \
           /opt/BLACS/LIB/blacsF77init_MPI-LINUX-0.a \
           /opt/BLACS/LIB/blacs_MPI-LINUX-0.a \
           -lmkl_lapack -lmkl_em64t -lguide                    \
           -lpthread


OBJECTS_ARCHITECTURE = machine_intel.o