Search found 510 matches

by pouillon
Thu Apr 09, 2015 7:46 pm
Forum: Improving ABINIT
Topic: Topics for discussion ABIDEV 2015 Liege
Replies: 4
Views: 5059

Re: Topics for discussion ABIDEV 2015 Liege

Aldo, Camilo and I will join to finish the bugfixing of vdW-DF.
by pouillon
Thu Apr 09, 2015 7:36 pm
Forum: Configuring and compiling ABINIT
Topic: libxc error
Replies: 9
Views: 7226

Re: libxc error

In other words, could you try with Abinit 7.10.4, and if the problem persists, attach your config.log?
by pouillon
Thu Apr 09, 2015 7:30 pm
Forum: Configuring and compiling ABINIT
Topic: Abinit keeps using fallback
Replies: 11
Views: 8038

Re: Abinit keeps using fallback

Try to compile with FCFLAGS="-g -O2", or use a more recent GCC version if you can.
by pouillon
Fri Mar 27, 2015 11:06 am
Forum: Improving ABINIT
Topic: Topics for discussion ABIDEV 2015 Liege
Replies: 4
Views: 5059

Re: Topics for discussion ABIDEV 2015 Liege

Finish the integration of Libpspio?
by pouillon
Mon Feb 02, 2015 12:55 pm
Forum: Configuring and compiling ABINIT
Topic: Error compiling Abinit-7-10-2 on x86_64-unknown-linux-gnu
Replies: 4
Views: 5081

Re: Error compiling Abinit-7-10-2 on x86_64-unknown-linux-g

GCC 4.1 (published in 2006) is way too old to be able to build Abinit.

Please use a more recent version of GCC (e.g. 4.8 or 4.9) or specify another compiler on the command line, e.g.:

Code: Select all

../configure ... options ... FC="ifort"
by pouillon
Mon Jan 26, 2015 5:19 pm
Forum: Configuring and compiling ABINIT
Topic: Abinit 7.10.2 in Homebrew (OS-X) : libxc and netcdf issues [SOLVED]
Replies: 9
Views: 12842

Re: Abinit 7.10.2 in Homebrew (OS-X) : libxc and netcdf issu [SOLVED]

Abinit 7.10.2 still depends on LibXC 2.0. LibXC 2.2 will be used with Abinit 8.0. You may get some issues with NetCDF if you build with GCC 4.8 on Mac, but I haven't understood yet what exaclty is occurring (I don't have any Mac around to test). It could be a good idea to discuss directly with the d...
by pouillon
Thu Jan 22, 2015 6:03 pm
Forum: Configuring and compiling ABINIT
Topic: Running Abinit MPI+OpenMP on BlueGene/Q
Replies: 1
Views: 3262

Re: Running Abinit MPI+OpenMP on BlueGene/Q

From what you say, the problem is likely coming from your run-time environment, not from Abinit. You might have to tune more parameters of your runjob script to fully enable OpenMP. Feel free to ask your system administrator should you have any doubt.
by pouillon
Thu Jan 22, 2015 5:55 pm
Forum: Configuring and compiling ABINIT
Topic: ABINIT on GPU
Replies: 13
Views: 14552

Re: ABINIT on GPU

@Roshan: this thread dates back to 2012. The tests were likely removed a long time ago.
by pouillon
Thu Jan 22, 2015 5:49 pm
Forum: Configuring and compiling ABINIT
Topic: ABINIT 7.10.2 compilation issues
Replies: 2
Views: 3151

Re: ABINIT 7.10.2 compilation issues

Point 1) has been fixed in the upcoming Abinit 7.10.4. Point 2) has been fixed in Abinit 7.11 and will be released in Abinit 8.0. A little remark: you can use LDFLAGS_EXTRA="-fopenmp" to specific link-time options. The FFTW libraries should however only be specified in with_fft_libs. "...
by pouillon
Thu Jan 22, 2015 5:43 pm
Forum: Ground state
Topic: excute a job [SOLVED]
Replies: 1
Views: 3120

Re: excute a job [SOLVED]

You built Abinit with MPI support, thus you should run it with mpirun or mpiexec.
by pouillon
Thu Dec 04, 2014 2:38 pm
Forum: Configuring and compiling ABINIT
Topic: Trouble linking to fftw3
Replies: 8
Views: 7296

Re: Trouble linking to fftw3

FYI: Wannier90 does not depend on FFTW.
by pouillon
Fri Nov 14, 2014 10:39 pm
Forum: Improving ABINIT
Topic: Difficulty creating a new test
Replies: 6
Views: 7486

Re: Difficulty creating a new test

You input file probably lacks a section of formatted comments at the end of the file that runtests.py is expecting to know how to run your test. Please have a look at random tests inputs for examples of what to put in these comments.
by pouillon
Fri Nov 14, 2014 10:33 pm
Forum: Configuring and compiling ABINIT
Topic: Configuring abinit 7.8.2 on Mac OS X 10.9.4 Mavericks
Replies: 4
Views: 4932

Re: Configuring abinit 7.8.2 on Mac OS X 10.9.4 Mavericks

As I said, the version of GCC you're using does not match your microprocessor. If -O2 does not produce any result, you'd probably better install a version of GCC that corresponds to your hardware. Please always remember that the latest version with the biggest number of options is not usually the on...
by pouillon
Mon Oct 27, 2014 10:29 am
Forum: Configuring and compiling ABINIT
Topic: Configure error compiling ABINIT 7.8.2 in ubuntu 14.04.1 [SOLVED]
Replies: 8
Views: 9786

Re: Configure error compiling ABINIT 7.8.2 in ubuntu 14.04.1 [SOLVED]

The Abinit GUI is now a stand-alone project and is not built anymore within Abinit. The corresponding option of configure has thus been removed. Just don't use it and configure should succeed. If it still complains about missing components afterwards, you can install the nanoscale-physics-dev metapa...
by pouillon
Thu Oct 23, 2014 10:22 am
Forum: Improving ABINIT
Topic: Error running runtests.py [SOLVED]
Replies: 2
Views: 6105

Re: Error running runtests.py [SOLVED]

By typing ". runtests.py", you're asking the shell to read runtests.py and make the variable definitions it finds there available to your current session. Since runtests.py is a Python script, the shell cannot do anything but complain. You probably want to run the following command instead...
by pouillon
Thu Oct 23, 2014 10:17 am
Forum: Configuring and compiling ABINIT
Topic: atompaw error
Replies: 6
Views: 7411

Re: atompaw error

We need more information in order to help you: computer architecture and OS, Abinit version, whether you try to build AtomPAW within Abinit or from an external download, ...
by pouillon
Mon Oct 13, 2014 3:15 pm
Forum: Configuring and compiling ABINIT
Topic: Installing fftw3 (3.3.4) on Mac OS 10.6.8 [SOLVED]
Replies: 2
Views: 4906

Re: Installing fftw3 (3.3.4) on Mac OS 10.6.8 [SOLVED]

This forum is dedicated to Abinit. For questions related to FFTW, please use their own mailing lists and forums. This said, if you configured FFTW without specifying a prefix, the most probable is that it is installed in /usr/local. The corresponding options of the configure script of Abinit would t...
by pouillon
Fri Oct 10, 2014 1:03 pm
Forum: Configuring and compiling ABINIT
Topic: Building a distribution package for Abinit [SOLVED]
Replies: 5
Views: 8469

Re: Building a distribution package for Abinit [SOLVED]

If you want to go on in this direction, I thus suggest you to contact Xavier Gonze directly to organize the inclusion of Fold2Bloch into Abinit. Before that, I recommend you to: ⋅  fix typos; ⋅  replace tabs by spaces in your source files; ⋅  replace calls to write(*,*)...
by pouillon
Wed Oct 08, 2014 5:46 pm
Forum: Configuring and compiling ABINIT
Topic: nfs version 3 with noac needed
Replies: 2
Views: 3944

Re: nfs version 3 with noac needed

This issue has nothing to do with Abinit but is due to a misconfiguration of your computer. Please ask your system administrator to: ⋅ review and fix the mount parameters of the file system on all nodes; ⋅ check that all required daemons are running on all nodes; ⋅ prov...
by pouillon
Tue Oct 07, 2014 5:49 pm
Forum: Configuring and compiling ABINIT
Topic: Building a distribution package for Abinit [SOLVED]
Replies: 5
Views: 8469

Re: Building a distribution package for Abinit [SOLVED]

Since your package is stand-alone, you don't have to request any Abinit branch nor to distribute it with Abinit. From what I see on GitHub, you are already offering everything your users need. It is thus probably sufficient that we advertise your code on the Abinit-related websites. The only aspect ...
by pouillon
Mon Oct 06, 2014 11:57 am
Forum: Configuring and compiling ABINIT
Topic: abinit-7.8.2 makemake error [SOLVED]
Replies: 1
Views: 4516

Re: abinit-7.8.2 makemake error [SOLVED]

Thank you for reporting this issue. The wipeout.sh scripts were only available from Abinit development branches and not distributed with the source tarball up to now, since makemake is exclusively a developer tool. I fixed this in the upcoming Abinit 7.10 build system, in order to allow external con...
by pouillon
Tue Sep 30, 2014 2:43 pm
Forum: Configuring and compiling ABINIT
Topic: Building a distribution package for Abinit [SOLVED]
Replies: 5
Views: 8469

Re: Building a distribution package for Abinit [SOLVED]

What is the license of your package?
by pouillon
Tue Sep 23, 2014 11:31 am
Forum: Configuring and compiling ABINIT
Topic: Configure error with Abinit-7.8.2 on Ubuntu14.04 [SOLVED]
Replies: 5
Views: 8653

Re: Configure error with Abinit-7.8.2 on Ubuntu14.04 [SOLVED]

In order to avoid any possible confusion for the compiler, you have to first remove the etsf-io* packages from your system before recompiling from the source.

Code: Select all

sudo apt-get remove etsf-io libetsf-io-dev
by pouillon
Tue Sep 23, 2014 11:26 am
Forum: Configuring and compiling ABINIT
Topic: Configuring with NetCDF [SOLVED]
Replies: 3
Views: 5168

Re: Configuring with NetCDF [SOLVED]

NetCDF without ETSF_IO does not currently work in Abinit, due to a developer having left unfinished and untested work in the source code. They always should be used together to guarantee the stability and reliability of file I/O. In any case, a rewrite will occur in Abinit 8 that will fix this issue...
by pouillon
Tue Aug 26, 2014 7:46 pm
Forum: Configuring and compiling ABINIT
Topic: Bindings in 7.9 development series
Replies: 3
Views: 4442

Re: Bindings in 7.9 development series

Well, I guess it won't be closed very soon. We'll have some repair work to do first.