Search found 510 matches
- 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.
- 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?
- 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.
- 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?
- 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.:
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"
- 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...
- 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.
- 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.
- 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. "...
- 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.
- 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.
- 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.
- 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...
- 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...
- 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...
- 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, ...
- 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...
- 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(*,*)...
- 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...
- 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 ...
- 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...
- 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?
- 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
- 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...
- 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.