The ABINIT Users Mailing List ( CLOSED )

[Luigi Genovese <luigi.genovese@gmail.com>]

I never experience problems when putting -assume 2underscores in
FCFLAGS. Let me know if it works for you


On Tue, Sep 22, 2009 at 4:13 PM, Jyh-Shyong <c00jsh00@nchc.org.tw> wrote:
> Hi Luigi,
>
> After many attempts, I still failed to build parallel version of bigdft-1.3
> with cuda support.
> In order to have cuda support, I have to include compiler option -assume
> 2underscores,
> however, this option fails to pass the mpi environment checking in configure
> procedure.
>
> Configure options:
> export  FC="/opt/mvapich2/intel/bin/mpif90 -assume 2underscores"
> export  FCFLAGS=""
> export  LDFLAGS=" "
> export  LIBS=""
> export  CC=icc
> export  CPPFLAGS=""
> export  CXX=icpc
>
> ./configure -prefix=/package/chem/bigdft --enable-cuda-gpu
>  --with-cuda-path=/opt/cuda --with-lib-cutil
> s=/opt/cuda/lib --with-ext-linalg="-lmkl_intel_lp64 -lmkl_sequential
> -lmkl_core -lpthread -ldl -lsysfs"
> --with-ext-linalg-path=-L/opt/intel/mkl/lib
>
>
>
> Basics:
>  Fortran90 compiler:        /opt/mvapich2/intel/bin/mpif90 -assume
> 2underscores
>  Fortran90 compiler name:   intel
>  Fortran90 flags:           -O2
>  Linker flags:                -L/opt/intel/mkl/lib
> -L$(top_builddir)/libXC/src
>  Linked libraries:          -lxc -lmkl_intel_lp64 -lmkl_sequential
> -lmkl_core -lpthread -ldl -lsysfs
>
> Build:
>  Library ABINIT:            yes
>  Library PSolver:           yes
>  Library BigDFT:            yes
>  Main binaries (cluster...):yes
>  Minima hopping binary:     no
>
> Options:
>  With MPI:                  Warning
>  | Include dir.:            | Linker flags:            | Linked libraries:
>      | MPI2 support:           With optimised conv.:      yes
>  With Cuda GPU conv.:       yes
>  | NVidia Cuda Compiler:   /opt/cuda/bin/nvcc
>  | Cuda flags:             -O3 --compiler-options -fno-strict-aliasing
>  | GCC41HACK (gcc path):    | ext. cutil library:     /opt/cuda/lib
>  |      cutil path:        /opt/cuda/lib
>  With libXC:                yes
>  | internal built:         yes
>  | include dir.:           -I$(top_builddir)/libXC/src
>
> Installation paths:
>  Source code location:      .
>  Prefix:                    /package/chem/bigdft
>  Exec prefix:               ${prefix}
>  Binaries:                  ${exec_prefix}/bin
>  Static libraries:          ${exec_prefix}/lib
>  Fortran modules:           ${prefix}/include/intel
>
> Warnings:
>  MPI:                       disabled by tests
>
>
> In file config.log:
> ....
> configure:4965: checking for MPI capabilities
> configure:4980: /opt/mvapich2/intel/bin/mpif90 -assume 2underscores -o
> conftest -O2      conftest.f90   >&5
> /tmp/ifortSVHO4q.o: In function `MAIN__':
> conftest.f90:(.text+0x37): undefined reference to `mpi_init__'
> configure:4986: $? = 1
> configure: failed program was:
> | program main
> |   include "mpif.h"
> |
> |   call MPI_INIT
> | end
> configure:5002: result: no
> configure:5070: WARNING: MPI is not working and has been disabled.
> configure:5072: WARNING:   If you don't want to see this warning,
> configure:5074: WARNING:   set --disable-mpi in the configure line.
>
> Eventually, the compilation built a serial version of bigdft with cuda
> support.
>
>
> If -assume 2underscores is not included:
>
> export  FC="/opt/mvapich2/intel/bin/mpif90"
> export  FCFLAGS=""
> export  LDFLAGS=" "
> export  LIBS=""
> export  CC=icc
> export  CPPFLAGS=""
> export  CXX=icpc
>
> ./configure -prefix=/package/chem/bigdft --enable-cuda-gpu
>  --with-cuda-path=/opt/cuda --with-lib-cutil
> s=/opt/cuda/lib --with-ext-linalg="-lmkl_intel_lp64 -lmkl_sequential
> -lmkl_core -lpthread -ldl -lsysfs"
> --with-ext-linalg-path=-L/opt/intel/mkl/lib
>
> ....
> Basics:
>  Fortran90 compiler:        /opt/mvapich2/intel/bin/mpif90
>  Fortran90 compiler name:   intel
>  Fortran90 flags:           -O2
>  Linker flags:                -L/opt/intel/mkl/lib
> -L$(top_builddir)/libXC/src
>  Linked libraries:          -lxc -lmkl_intel_lp64 -lmkl_sequential
> -lmkl_core -lpthread -ldl -lsysfs
>
> Build:
>  Library ABINIT:            yes
>  Library PSolver:           yes
>  Library BigDFT:            yes
>  Main binaries (cluster...):yes
>  Minima hopping binary:     no
>
> Options:
>  With MPI:                  yes
>  | Include dir.:            | Linker flags:            | Linked libraries:
>      | MPI2 support:           yes
>  With optimised conv.:      yes
>  With Cuda GPU conv.:       yes
>  | NVidia Cuda Compiler:   /opt/cuda/bin/nvcc
>  | Cuda flags:             -O3 --compiler-options -fno-strict-aliasing
>  | GCC41HACK (gcc path):    | ext. cutil library:     /opt/cuda/lib
>  |      cutil path:        /opt/cuda/lib
>  With libXC:                yes
>  | internal built:         yes
>  | include dir.:           -I$(top_builddir)/libXC/src
>
> Installation paths:
>  Source code location:      .
>  Prefix:                    /package/chem/bigdft
>  Exec prefix:               ${prefix}
>  Binaries:                  ${exec_prefix}/bin
>  Static libraries:          ${exec_prefix}/lib
>  Fortran modules:           ${prefix}/include/intel
>
> The compilation failed since subroutines in libGPU.a can not be recognized.
>
> What would be the right combination of configure parameters so the parallel
> version of bigdft which supports cuda?
>
> Thans for your help
>
> Jyh-Shyong Ho
>
>
>
>
>