The ABINIT Users Mailing List ( CLOSED )

[Jyh-Shyong <c00jsh00@nchc.org.tw>]

Luigi Genovese 提到:
> I never experience problems when putting -assume 2underscores in
> FCFLAGS. Let me know if it works for you
>   
I tried again,

export FC="/opt/mvapich2/intel/bin/mpif90 "
export FCFLAGS="-assume 2underscores"
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-cutils=/opt/cuda/lib --with-ext-linalg="-lmkl_intel_lp64 
-lmkl_sequential -l
mkl_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: -assume 2underscores
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


MPI check still failed:
...
configure:4980: /opt/mvapich2/intel/bin/mpif90 -o conftest -assume 
2underscores conftest.f90 >&5
/tmp/ifortdmmnS3.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.

I wonder why this is the case?

Jyh-Shyong Ho