[CP2K-user] compilation of trunk version of CP2K on ARCHER/EPCC

[Matt W]

A

> module list

might be handy, too.

On Thursday, August 1, 2019 at 3:35:13 PM UTC+1, S. Ling wrote:
>
> Hi
>
> I was trying to compile the latest version of CP2K on ARCHER (Cray XC30), 
> and for some reason, the compilation failed at the dbcsr_mpiwrap.F step 
> (see error message below). Do you have any idea on what could go wrong? 
> Please also see below for the arch file I have used.
>  
> Thanks,
>  
> SL
>  
> ##########
> /home3/xxx/ChemSoft/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:4164:28:
>  
>     SUBROUTINE mp_sum_root_${nametype1}$m(msg, root, gid)
>                             2
> Error: Ambiguous interfaces in generic interface 'mp_sum' for 
> 'mp_sum_root_zv' at (1) and 'mp_sum_root_zm' at (2)
> /home3/xxx/ChemSoft/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:4209:31-31:
>  
>     SUBROUTINE mp_sum_partial_${nametype1}$m(msg, res, gid)
>                                1
> Error: Ambiguous interfaces in generic interface 'mp_sum_partial' for 
> 'mp_sum_partial_cm' at (1) and 'mp_sum_partial_zm' at (2)
> make[4]: *** [dbcsr_mpiwrap.o] Error 1
> make[3]: *** [libdbcsr] Error 2
> make[2]: *** [dbcsr] Error 2
> make[1]: *** [popt] Error 2
> make: *** [all] Error 2
>  
>  
>
> ##########
> CC       = cc
> CPP      =
> FC       = ftn -ffree-form 
> LD       = ftn 
> AR       = ar -r
> DFLAGS   = -D__FFTW3 -D__LIBINT \
>            -D__parallel -D__SCALAPACK -D__HAS_NO_SHARED_GLIBC \
>            -D__STATM_RESIDENT -D__LIBXC -D__LIBXSMM -D__HAS_LIBGRID \
>            -D__PLUMED2 -D__MPI_VERSION=3 -D__ELPA=201505 -D__MAX_CONTR=4
> DATA_DIR = /work/y07/y07/cp2k/6.1.18464/data
> LIB_LOC  = /usr/local/packages/cp2k/6.1.18464/libs
> LIBXC_VERSION = 4.2.1
> CPPFLAGS = -traditional -C $(DFLAGS) -P
> CFLAGS   = $(DFLAGS)
> FCFLAGS  = $(DFLAGS) -I$(LIB_LOC)/libxsmm/include 
> -I$(LIB_LOC)/libxc/${LIBXC_VERSION}/include/ 
> -I$(LIB_LOC)/elpa/include/elpa-2015.05.001/modules/ 
> -I$(LIB_LOC)/elpa/include
> /elpa-2015.05.001/elpa/ -O3 -ffast-math -funroll-loops -fno-tree-vectorize 
> -fno-omit-frame-pointer -g -march=core-avx-i -Waliasing -Wampersand 
> -Wc-binding-type -Wconversion
>  -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation -Wno-tabs 
> -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow -Wunused-but-set-variable 
> -Wunused-variable -std=f2003
> LDFLAGS  = $(FCFLAGS)
> LIBS     = -L$(LIB_LOC)/libint/lib -lderiv -lint -lstdc++ \
>            -L$(LIB_LOC)/libgrid -lgrid \
>            -L$(LIB_LOC)/libxsmm/lib -lxsmmf -lxsmm -lxsmmext \
>            -L$(LIB_LOC)/libxc/${LIBXC_VERSION}/lib -lxcf03 -lxcf90 -lxc \
>            -L$(LIB_LOC)/elpa/lib -lelpa \
>            -lfftw3 -lz -ldl
> include $(LIB_LOC)/plumed/lib/plumed/src/lib/Plumed.inc
> EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)
>
>
>
>
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