Upgrade to Abinit-7.10.4 (MPI error) [SOLVED]

[Janpreet Sidhu]

Hello
i had compiled abinit-7.0.5 two year ago successfully on cluster (MPI version, prepared for a x86_64_linux_intel13.1 computer). Now i need to upgrade to Abinit-7.10.4. But during installation ,following same steps as previous, getting MPI error.


.ac file contains:

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prefix="/home/gurinder/abinit_8"
enable_mpi="yes"
with_mpi_level="1"
enable_mpi_io="yes"
with_mpi_prefix="/home/gurinder/mpich"
with_fft_flavor="fftw3"
with_fft_incs="-I/home/gurinder/lib/fftw/include/"
with_fft_libs="-L/home/gurinder/lib/fftw/lib -lfftw3"
with_linalg_flavor="atlas"
with_linalg_libs="-L/usr/lib/atlas-sse -llapack -lf77blas -lcblas -latlas"
with_dft_flavor="atompaw+bigdft+libxc+wannier90"
enable_gw_dpc="yes"
FCFLAGS="-O1"
FCFLAGS_OPTIM="-O2"

i am using command to configure.

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./configure --with-config-file="janpreet.ac" FC=mpif90 CC=mpicc

getting the error:

==============================================================================
=== Multicore architecture support ===
==============================================================================

checking whether to enable OpenMP support... no
checking whether to build MPI code... yes
checking whether the C compiler supports MPI... no
checking whether the C++ compiler supports MPI... no
checking whether the Fortran Compiler supports MPI... yes
checking whether MPI is usable... no
configure: error: MPI support is broken - please fix your config parameters and/or MPI installation

config.log file has been attached.

help!!!

Janpreet Sidhu

[Jordan]

Please read your config.log and look for the error.

You will notice

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conftest.cpp:1: error: bad value (native) for -march= switch
conftest.cpp:1: error: bad value (native) for -mtune= switch

Please check your FCFLAGS and CFLAGS variables with

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echo $FCFLAGS

If the -march and -mtune are defined, they are wrong.
Before running the configure script,
Reset those variable to something acceptable or nothing with

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export FCFLAGS="something here or nothing"

Cheers

Jordan

[pouillon]

This error happens because you use a very old and unsupported version of GCC. Your version is 4.1, while the most recent one is 4.9. Just upgrade your compiler and you'll be able to build Abinit.

[Janpreet Sidhu]

Thanks for replies.
No upgrade to GCC compilers on cluster ( requested to administrator).

I tried again and compiled succesfully using .ac file given below:

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prefix="/home/gurinder/abinit_8"
enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix="/home/gurinder/mpich-install"
FCFLAGS="-O1"
CFLAGS="-O1"

But when i run the job got error:

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---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft= 160 160 144
         ecut(hartree)=     45.000   => boxcut(ratio)=   2.10286

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
forrtl: severe (174): SIGSEGV, segmentation fault occurred

Please help. The config.log file has been attached.

Janpreet

[Jordan]

Hi,

This is a very common problem that many people face.
Could you try to use an other linear algebra library ? use the with_linalg_flavor="" to specifies one, and with_linalg_incs + with_linalg_libs variables for more specifications (see config example files in abinit tarball)
You can try mkl or atlas.

You could also provide us the details of the computer you use : cpus, OS, compiler, ...

Cheers

[Janpreet Sidhu]

Thanks Jordan
using atlas problem get solved.

Janpreet