ABINIT Discussion Forums

Hi, I have an issue compiling ABINIT 7.8.2. The following is the content of my .ac file:

enable_mpi="yes"
enable_mpi_io="yes"
enable_openmp="yes"
CPPFLAGS_EXTRA="-I/usr/include/netcdf.mod"
FCFLAGS_EXTRA="-I/usr/include/netcdf.mod"
FC="/usr/local/bin/mpifort"
CC="/usr/local/bin/mpicc"
CXX="/usr/local/bin/mpicxx"
with_mpi_prefix="/usr/local/lib/openmpi"
with_trio_flavor="netcdf+etsf_io"
with_netcdf_incs="-I/usr/include"
with_netcdf_libs="-L/usr/lib -lnetcdf -lnetcdff"
with_fft_flavor="fftw3"
with_fft_incs="-I/usr/include/"
with_fft_libs="-L/usr/lib/x86-64-linux-gnu/ -lfftw3 -lfftw3f"
with_linalg_flavor="atlas"
with_linalg_libs="-L/usr/lib -llapack -lf77blas -lcblas -latlas"
with_dft_flavor="atompaw+libxc"
#with_dft_flavor="atompaw+bigdft+libxc+wannier90"
enable_gw_dpc="yes"
enable_maintainer_checks="no"

When I run the "./configure --with-config-file="./name.ac"" command, I get the following 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... yes
checking whether the C++ compiler supports MPI... yes
checking whether the Fortran Compiler supports MPI... no
checking whether MPI is usable... no
configure: error: MPI support is broken - please fix your config parameters and/or MPI installation

I've adjusted my .ac file repeatedly to try to get this to work. I have both OpenMPI and MPICH installed. I tried using either OpenMPI or MPICH but I keep getting the same error. I am not sure what to do. Any help would be greatly appreciated. Thank you.

I have attached my config.log file, in case it may be useful.

Dear Svelury,

The following lines are wrong (but do not impact the configuration step), so you can safely remove them :


I would not specify any FC or CC or CXX since you use with_mpi_prefix. Abinit will have its own wrapper for MPI using the "mpi_prefix" as for the MPI library to use. Therefore you can comment or remove


The error in you config.log is

f951: internal compiler error: Aborted

which means something went wrong with the compiler(it crashed... probably meaning a bug inside the compiler itself)
Either some options were conflicting or the MPI installation is messed up. As you use Ubuntu 14.04, I guess you use the default gcc4.9 and the default mpich/openmpi.

To convince you your mpi setup is fine, try to compile the following code in a file file.F90

with


Afterwards, you can tell us if it works or not.
And resubmit you new config.log along with you *.ac file.

Cheers

Jordan

Hi, so I created the file.F90 and compiled it using mpif90 and it produced an executable file and no errors. I'm guessing this means my MPI setup works?

I also removed the lines,


and


which means my modified .ac file is now,


I now get a new error when trying to compile ABINIT that says the following:

configure: error: external netcdf support does not work

I have attached my config.log file. Thank you.

Well the issue is that you use gfortran 4.9 with the distribution package for netcdf which is compiled with gfortran 4.8
Therefore your abinit configuration is not compatible with this netcdf package.
Remove the with_netcdf_* and abinit will use the fallbacks : it will download and compile netcdf with the same environement as abinit.

Jordan

Hi, I am now able to configure and make ABINIT without any problems. But now there is another issue.

When I perform "./runtests.py -j 4 fast", all the tests fail. I have attached the output from this below.

In fact whenever I want to run any job, this error seems to keep arising:

symbol lookup error: /usr/lib/libmpi_f77.so.1: undefined symbol: opal_uses_threads

Any idea how I might be able to resolve this? Thank you for your time and patience so far, it has been very helpful.

You have configured Abinit with MPI support, which means that it has to be run through the MPI runner. You thus have to type:


See the output of "./runtests.py -h" for more details.

pouillon wrote:You have configured Abinit with MPI support, which means that it has to be run through the MPI runner. You thus have to type:

Code: Select all

./runtests.py -n 4 fast

See the output of "./runtests.py -h" for more details.

Hi, pouillon

i have a big problem...


i use abinit 7.4 source packgace in windows 7 64 bit operating system and when i use GW calculation for band sturcture converging of A3(BO3)2 crystal. Dielectric constant is not calculated.

Results:

For q-point: 0.000010 0.000020 0.000030
dielectric constant = ********
dielectric constant without local fields = ********

Help pls.
TAHNKS