ABINIT Discussion Forums

Simply use the following:


AtomPAW is not necessary to build nor run Abinit, and you can easily build it separately.

If you don't use ScaLAPACK, there should be no major issue in using the 3 of them at the same time, since they do not overlap: * PLASMA works with OpenMP; * MAGMA works with GPU; * ELPA is usually a good enhancement over the basic libraries when you have MPI enabled. With ScaLAPACK, some operations ...

This error occurs because the LD_LIBRARY_PATH environment variable does not include the location of MPI libraries.

You can solve it either using --with-mpi-prefix, as suggested by Jordan, or through:

If your compilers do not have standard names, you should not use the --with-mpi-prefix option, but the following:

The version 2 of Wannier90 will be supported in the upcoming Abinit 8. We're currently preparing a patched version suitable to run with Abinit. Stay tuned!

This happens because the node on which you're running Abinit has a different architecture than the one on which you built it.

Rebuilding Abinit with optimizations compatible with the run-time architecture shoudl solve your problem.

This means that the API of PLASMA has changed. Please look at its documentation and change the calls accordingly. Once you succeed in compiling Abinit, we would be grateful if you sent us a diff file with your changes, so that we can include them in future versions of Abinit.

Properly setting a cluster can be very tricky. In your case, you have to make sure that all libraries you link Abinit with are available on *all* the nodes. A typical mistake is to set LD_LIBRARY_PATH on the front-end node but not on the other ones. This goes however way beyond just setting Abinit, ...

You can also set the LD_LIBRARY_PATH and LIBRARY_PATH environment variables to point to the directory where libatompaw.so is installed.

This problem is not related to Abinit, but to your MPI installation. Please consult the corresponding MPI documentation and/or contact with the developers of the MPI implementation you're using.

Just remove the comma and everything that follows on each line containing "use plasma". It should work smoothly.

You have to adjust your LIBRARY_PATH and LD_LIBRARY_PATH variables to point to the directory where the "libgcc_static.a" file is located, e.g.: export LD_LIBRARY_PATH="/path/to/libgcc_static:$LD_LIBRARY_PATH" export LIBRARY_PATH="/path/to/libgcc_static:$LIBRARY_PATH"

checking whether we are cross compiling... configure: error: in `/home/quantum/SIMUcode/abinit-7.10.5/build/fallbacks/sources/wannier90-1.2.0.1': configure: error: cannot run C compiled programs. If you meant to cross compile, use `--host'. See `config.log' for more details. As the error message sa...

Abinit 7.10.5 contains the backports of various bugfixes which were only available in the current development version.

1) You likely have problems at link-time due to calls to the wrong version of ld. Things are a bit messy on MacOSX regarding the use of ld and ld64. The following links may give you useful information to further understand the issue: * m * m 2) The unresolved symbols you get might come from LibXC be...

For Abinit itself, there is no difference when configuring the build on Debian-based (e.g. Debian, Ubuntu, Mint) and RPM-based (e.g. Redhat, Fedora, CentOS). The only difference is how you install the external dependencies, either from the package manager: * apt-get on Debian-based distros; * yum on...

You have basically 2 ways of solving this: * disabling any external dependency, if your calculations just need core features of Abinit; * downloading the external dependencies manually and transfer them to the computer where you want to build Abinit, in the ~/.abinit/tarballs/ directory. For a full ...

This is indeed the correct solution.

The problem is definitely with the Macports/Homebrew/whatever versions of GCC, not with Abinit. ... after some search, the Apple assembler cannot handle AVX instructions, which is why it fails. Clang seems to be the only compiler able to deal with these instructions. The attached Portfile version sh...

If you installed Abinit through a package manager, just use the same program to remove it. Using APT, it would e.g. look like: apt-get remove abinit If you installed it manually, you'll have to go to the installation directory and remove selectively the executables of Abinit. The following command m...

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.

Abinit 7.10 is indeed compatible with Wannier90 1.2 only. To my knowledge, there is no current plan to support Wannier90 2.0.

I updated the Wannier90 1.2 fallback for Abinit 8, which should solve the segfault issue.

Will you be doing calculations with wavelets? If not, you can solve your problem by adjusting the following option of configure:

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.

One important topic is the current evolution of the software ecosystems and hardware architectures, and how we position ourselves with respect to them.