ABINIT Discussion Forums

To add a main program in Abinit, you have to add an entry for it in the config/specs/binaries.conf file and run the ./config/scripts/makemake program for the top source directory. Only then will it be built with the rest of Abinit. Regarding the location of the files, what Jordan told you is perfect...

For unusual configurations, you can use the --with-fc-vendor and --with-fc-version options of configure, in order to bypass the build-system detection process.

Please follow the following instructions and report any issues in this thread:

https://wiki.abinit.org/doku.php?id=build:bindings

There is a namespace conflict between FFTW3 and MKL. The latter is using identical routine names than the former but with a different way of handling the parameters. This means that you cannot mix FFTW3 and MKL.

This will be fixed in the build system of Abinit 8.

Your GCC installation is not correctly configured and is tuned for a processor type which is different from the one you have on your computer. A quick fix would be to use only generic optimizations, e.g.: FCFLAGS_OPTIM="-O2" or determine your processor type and specify it with the -march o...

I can run a test of the zdotc/zdotu routines, but I cannot guarantee that it will trigger the bug, since I'll have to greatly limitate the size of the arrays to keep the timing short.

I'll put it as a feature request for the BS of Abinit 8.

Man pages should already be correctly installed in the upcoming 7.8 version of Abinit. If this is not the case yet, everything will be fixed for Abinit 8.0, expected by the end of the year, including the missing man pages. I'm currently exploring how to have the man pages maintained on the upcoming ...

Then it is most likely that your problem has nothing to do with Abinit, but is connected to your development environment. I suggest you to get help from a Mac expert around you to fix the issue, which should be useful not only for Abinit, but also for any code you would like to compile in the future.

Actually, this question has already been answered by Jean-Michel Beuken: viewtopic.php?f=3&t=2674

Please follow the instructions carefully and your problem should get solved.

From what can be seen in your output and log files, whatever crashed was not Abinit. The problem likely comes from a bug in your running environment. Please contact your system administrator for more information.

This routine is ineed orphan. It has been develop and fixed between October 2011 and April 2012, then marginally modified in 2013. Its main contributors are Josef Zwanziger and Marc Torrent. Let's wait for what they have to say about it.

Should still work, and we'll do our best to help you with it, since it's a highly-bugfixed release. But future versions of Abinit will likely require GCC >= 4.6. If you do a manual upgrade, think of GCC 4.9. Our tests give very good results with it.

The GUI is now in a separate project: https://www.flavio.be/AbinitGUI.php

Please refer to its internal documentation for details.

Please note that GCC 4.3 is not supported anymore by Abinit and that GCC 4.4 is quite outdated. They both have bugs which are triggered by Abinit, which means that, even if your build succeeds, you may encounter strange issues at run-time. Using a more recent version of GCC and/or waiting for the up...

The flag has another name on Mac, but since I'm not a Mac user, I failed in remembering it. I'll try to find the correct one.

This is a bug in Abinit. The case where MPI_IN_PLACE is not supported has not been taken into account in the faulty module. I'll notify the developers of this section and we'll keep you in touch.

Thank you for your report.

Please try with the following and let us know if it solves your problem:

Running the test suite with the "-t 0" option will remove the warning. The timeout utility allows for the interruption of a test if it lasts too long. It is thus not an issue if you don't have it compiled. Regarding the execution times of the tests, you will experience large differences de...

FYI: RedHat 4 is an antiquity. Version 7 has been published recently, hence you might consider to upgrade your system to at least version 6, in order to experience much higher performance.

For whichever kind of calculation, I would personally not focus so much on the technical specifications of the GPU cards. To achieve an interesting speedup, the most critical aspect is to limitate the amount of transfers between the CPUs and the GPUs, while maximizing the filling of the GPUs at each...

PGI compilers have serious bugs that are triggered by Abinit, both at compile-time and at run-time, preventing its use in production. This is why we do not support them. The best is probably that you switch to another compiler vendor. If you still want to build Abinit with PGI compilers, I suggest y...

You have to explicitely declare all dependencies in config/specs/corelibs.conf for now. Please check that the dependency on etsf_io is properly set for the directories you're working in. This will change in the future, as soon as the information provided by abilint is fully exported to and exploited...

To be fully sure: could you build after configuring with the following options?

Could you rebuild Abinit after putting the following in your config file and let us know if it changes something? fcflags_opt_67_common="-O2" fcflags_opt_77_lwf="-O2" fcflags_opt_wannier90="-O2" If not, could you try with "-O1" and with "-O0" as well?

This is perfectly normal. Going from LibXC 2.0 to LibXC 2.2 means that there have been changes in the library API (increment in the minor version number). With AtomPAW, you must use LibXC 2.0 until a new version compatible with 2.2 is released.