Search found 510 matches

by pouillon
Fri Feb 07, 2020 3:38 pm
Forum: Configuring and compiling ABINIT
Topic: Abinit 8.10.3 compiled with gnu 9.1: DFT calculation crash [SOLVED]
Replies: 8
Views: 9112

Re: Abinit 8.10.3 compiled with gnu 9.1: DFT calculation crash [SOLVED]

Dear Davide,

Thank you for reaching out and for the patch. From what I see, this is already fixed in the development branch of ABINIT.

FYI, the --enable-netcdf-default option is only used for testing purposes and will be removed from the upcoming ABINIT 9.0.
by pouillon
Fri May 31, 2019 9:08 pm
Forum: Jobs and Other Announcements
Topic: Survey on Fortran
Replies: 0
Views: 6519

Survey on Fortran

As parf of the Minisymposium `Bringing Scientific Applications Written in Fortran to the Exascale Era: How Software Engineering Can Help to Fill the Gap` at the next PASC19, we prepared a survey on Fortran: m Would it be possible for you to share within your collaborators (or could you suggest some...
by pouillon
Tue Mar 05, 2019 4:56 pm
Forum: Configuring and compiling ABINIT
Topic: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]
Replies: 5
Views: 6178

Re: Undefined reference error when compiling ABINIT 8.10.2 [SOLVED]

Please note that GSL support is about to be removed because it is highly marginal and unmaintained. The only call to it occurs in src/32_util/m_special_funcs.F90.

You can safely leave it disabled.
by pouillon
Sun Jan 13, 2019 10:35 pm
Forum: Configuring and compiling ABINIT
Topic: Can't enable options
Replies: 2
Views: 3772

Re: Can't enable options

In order to know which options the configure script of ABINIT accepts, you just have to run:

./configure --help

from the top ABINIT source directory.
by pouillon
Sun Jan 13, 2019 10:33 pm
Forum: Configuring and compiling ABINIT
Topic: confugure fails with Intel ifort 19 compiler
Replies: 4
Views: 5521

Re: configure fails with Intel ifort 19 compiler

I'll fix this ASAP. This will be released in the next version of ABINIT. In the meantime, if you have the Autotools installed on your system, you can edit the following files: * config/hints/cc_intel_default-hints.conf * config/hints/fc_intel_default-hints.conf and run config/scripts/makemake before...
by pouillon
Fri Jun 08, 2018 10:51 am
Forum: Configuring and compiling ABINIT
Topic: 8.8.2: m_pawxc.F90 build error
Replies: 2
Views: 5217

Re: 8.8.2: m_pawxc.F90 build error

FYI: The bugfix for this problem is currently in the pipes and will be made available with ABINIT 8.8.3. Thank you for your patience.

A temporary measure could be to rebuild ABINIT with an older version of GCC.
by pouillon
Mon Feb 19, 2018 2:15 pm
Forum: Configuring and compiling ABINIT
Topic: Compiling Abinit with Wannier90 for Z2Pack
Replies: 2
Views: 3330

Re: Compiling Abinit with Wannier90 for Z2Pack

You should use the option:

Code: Select all

with_dft_flavor=libxc+wannier90
by pouillon
Fri Jul 21, 2017 5:53 pm
Forum: Configuring and compiling ABINIT
Topic: How can I compile LIBXC-4.0.0 with abinit-8.0.8
Replies: 3
Views: 5420

Re: How can I compile LIBXC-4.0.0 with abinit-8.0.8

If you have the Autotools (autoconf, automake, libtool) installed on your computer, you can edit config/m4/conn-dft.m4 and change line 216 from: ]])], [abi_dft_libxc_version="yes"], [abi_dft_libxc_version="no"] to: ]])], [abi_dft_libxc_version="yes"], [abi_dft_libxc_ver...
by pouillon
Fri Jul 21, 2017 5:45 pm
Forum: Configuring and compiling ABINIT
Topic: Compilation error with gcc 7.1 [SOLVED]
Replies: 4
Views: 6837

Re: Compilation error with gcc 7.1 [SOLVED]

In progress. You can follow the MR from the Abinit Gitlab: https://gitlab.abinit.org/trunk/abinit/ ... quests/174
by pouillon
Fri Jul 21, 2017 5:24 pm
Forum: Configuring and compiling ABINIT
Topic: Compilation Error using 8 Byte Integers (Intel Compiler)
Replies: 1
Views: 3042

Re: Compilation Error using 8 Byte Integers (Intel Compiler)

I've reported this issue in the bug tracker of the Abinit Gitlab. You can follow its evolution at: https://gitlab.abinit.org/trunk/abinit/issues/19
by pouillon
Fri Jul 21, 2017 5:10 pm
Forum: Jobs and Other Announcements
Topic: Post-doc position in San Sebastián, Spain
Replies: 0
Views: 7154

Post-doc position in San Sebastián, Spain

We are seeking to fill a postdoctoral position opened at Centro de Física de Materiales (m) at the group of Prof. Daniel Sánchez-Portal (m). The work will focus on the optimization and development of the Ehrenfest dynamics (real-time TDDFT) options on SIESTA (in collaboration with the group of Prof....
by pouillon
Thu Mar 09, 2017 4:05 pm
Forum: Link to other codes
Topic: [SOLVED 6.0.4] how to link abinit to Vsim?
Replies: 16
Views: 19884

Re: [SOLVED 6.0.4] how to link abinit to Vsim?

Abinit bindings to V_Sim are currently broken and unmaintained. They might be replaced by something else in the near future. There will be developers meeting this year where we will decide what to do with this part of the code. We will inform you when a decision has been taken.
by pouillon
Thu Nov 24, 2016 5:45 pm
Forum: Configuring and compiling ABINIT
Topic: HOWTO: building Abinit on Linux computers
Replies: 2
Views: 32148

Re: HOWTO: building Abinit on Linux computers

If you have access to a graphical interface based on Unity or Gnome, go to System settings > Software & Updates. You will see a "Download from" field. Choose an appropriate server there.
by pouillon
Thu Nov 24, 2016 12:15 pm
Forum: Configuring and compiling ABINIT
Topic: MPI support broken error while configuring abinit-7.8.2.
Replies: 3
Views: 7383

Re: MPI support broken error while configuring abinit-7.8.2.

You are using a prehistoric 4.1 version of GCC. Please upgrade your compilers to at least version 4.8.
by pouillon
Thu Nov 24, 2016 12:11 pm
Forum: Configuring and compiling ABINIT
Topic: problem with configuring Abinit with libXC on MacOs
Replies: 2
Views: 5018

Re: problem with configuring Abinit with libXC on MacOs

Mac OS is a bit picky about library order. Just reverse "-lxc -lxcf90" to "-lxcf90 -lxc" and it should work.
by pouillon
Thu Nov 24, 2016 12:08 pm
Forum: Configuring and compiling ABINIT
Topic: How can I compile LIBXC-4.0.0 with abinit-8.0.8
Replies: 3
Views: 5420

Re: How can I compile LIBXC-4.0.0 with abinit-8.0.8

Abinit 8.0 is compatible with LibXC 2.2. Unless you need a very recently added functional, you should use this version.

If you do need LibXC 3.0, please wait for the upcoming Abinit 8.2.
by pouillon
Thu Nov 24, 2016 12:05 pm
Forum: Configuring and compiling ABINIT
Topic: Trying to test while configuring. But failed every time.
Replies: 7
Views: 7712

Re: Trying to test while configuring. But failed every time.

Just install NetCDF on your computer and make sure you have the Fortran module. It should be in /usr/include after installation.
by pouillon
Tue Sep 13, 2016 4:30 pm
Forum: Configuring and compiling ABINIT
Topic: POWER8 Compatibility: -march=native not available
Replies: 1
Views: 7513

Re: POWER8 Compatibility: -march=native not available

This happens because you are using an old version of GCC which is not supported anymore by the build system. Please upgrade your GCC to version 4.8 or above. We currently recommend GCC 5.4 and are working on fully supporting GCC 6. In the meantime, you can specify optimization flags when running con...
by pouillon
Tue Sep 13, 2016 3:49 pm
Forum: Configuring and compiling ABINIT
Topic: POWER8 Compatibility: Update config.guess
Replies: 1
Views: 3019

Re: POWER8 Compatibility: Update config.guess

There has obviously been a mistake when generating the source tarball, with the use of an outdated version of the Autotools. We will take care of generating the future releases of all Abinit components with an up-to-date development environment. In the meantime, since you are not using any optional ...
by pouillon
Tue Aug 23, 2016 1:00 pm
Forum: Configuring and compiling ABINIT
Topic: Issue Regarding Parallel Installation of Abinit 8.0.7
Replies: 6
Views: 9935

Re: Issue Regarding Parallel Installation of Abinit 8.0.7

This is a problem with your MPI installation, not with Abinit. Please consult their documentation / forums / mailing lists and/or re-install MPI.
by pouillon
Mon Apr 18, 2016 10:27 pm
Forum: Link to other codes
Topic: Can not link abinit to ELPA libraries.
Replies: 1
Views: 4501

Re: Can not link abinit to ELPA libraries.

We have identified a few bugs in the detection of linear algebra, that will be fixed in the upcoming 8.0 and 8.2 versions of Abinit. In the meantime, you may try the following: ../configure [your options] \ CPPFLAGS_EXTRA="-DHAVE_LINALG_ELPA -DHAVE_LINALG_ELPA_2015" \ FPPFLAGS_EXTRA="...
by pouillon
Mon Apr 18, 2016 10:19 pm
Forum: Configuring and compiling ABINIT
Topic: Fail Build Abinit v7.10.5 with LibXC
Replies: 2
Views: 5485

Re: Fail Build Abinit v7.10.5 with LibXC

This problem is likely not related to Abinit. Looks like LibXC doesn't like the space character in your install path. Please rename "Abinit instalation" to "Abinit_instalation" and retry.

If it works, please report the issue to the developers of LibXC.
by pouillon
Sun Apr 17, 2016 11:24 am
Forum: Configuring and compiling ABINIT
Topic: Can not pass test with Cuda-Double (While Cuda-Single Can) [SOLVED]
Replies: 1
Views: 4899

Re: Can not pass test with Cuda-Double (While Cuda-Single Ca [SOLVED]

I wouldn't worry too much about GPU issues, because they will bring an interesting speed-up only in specific cases. If your hardware is a bit outdated, MPI and OpenMP will do a pretty good job already.
by pouillon
Wed Apr 13, 2016 2:01 pm
Forum: Configuring and compiling ABINIT
Topic: How to build abinit [SOLVED]
Replies: 1
Views: 4812

Re: How to choose libraries to achieve the fastest speed. [SOLVED]

Achieving the fastest speed will depend a lot on your architecture and on the kind of calculations you perform. There is no generic recipe that would guarantee better performance. And in some situtations, better performance means also less stability. You have to try different combinations. On an Int...