Compiling/running with LibXC on Archer  [SOLVED]

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Compiling/running with LibXC on Archer  [SOLVED]

Postby mto11 » Sat Feb 23, 2019 2:43 pm

Dear Abinit Development team,

I have just tried to install Abinit v8.10.4 with LibXC on Archer. I placed the tarball libxc-3.0.0.tar.gz in ~/.abinit/tarballs, and called ./configure --with-config-file=archer.ac. I have attached it as archer_20190222_120718.ac. Configuration and compilation appeared to be successful according to the standard output (attached in config_20190222_120718.out) and the nonexistent standard error output. I have zipped and attached these 3 files as config_20190222_120718.zip and the compilation output in make_20190222_122859.zip.

I then tried to run an Abinit calculation that involved an exchange-correlation functional from LibXC. I've zipped the input/output directory and attached it as crca_20190221_111910_000.zip. The standard output says that Abinit was not compiled with LibXC support, in spite of the apparently successful build that I mentioned in the previous paragraph.

Separately, I also tried running make test_fast on a compute node; however I received an error output which I've atached in make_test_fast_20190222_170045.zip. Could somebody please help me work out what is causing these problems?

Best wishes,
Matthew
mto11
 
Posts: 3
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Re: Compiling/running with LibXC on Archer

Postby ebousquet » Tue Feb 26, 2019 5:09 pm

Dear Mat,
If you have an internet connection from Archer, I would advise you to let abinit download and compile libxc, did you try that first?
Best wishes,
Eric
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Posts: 263
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Location: University of Liege, Belgium

Re: Compiling/running with LibXC on Archer

Postby mto11 » Tue Mar 05, 2019 9:57 pm

Dear Eric,

I'm very sorry for the delay in my reply. I've just tried doing that, but got the same result. Is LibXC supposed to be dynamically linked or loaded when Abinit is run? If so, do I need to modify LD_LIBRARY_PATH?

Best wishes,
Matthew
mto11
 
Posts: 3
Joined: Fri Feb 22, 2019 7:10 pm

Re: Compiling/running with LibXC on Archer

Postby ebousquet » Fri Mar 08, 2019 4:38 pm

Dear Matt,
I'm not sure but use with_dft_flavor="libxc" in your .ac file instead of with_dft_flavor="libxc-fallback". Abinit will thus handle automatically the download and compilation of libxc (if internet access is open).
If not, then you have to compile yourself the libxc somewhere and give the path for libxc libraries in the .ac file.

A small comment regarding enable_optim="aggressive", depending on the compilers it can induces spurious errors; Regarding this, please read about --enable-avx-safe-mode in, e.g. this post:
https://forum.abinit.org/viewtopic.php?f=9&t=4028

Best wishes,
Eric
ebousquet
 
Posts: 263
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Compiling/running with LibXC on Archer

Postby mto11 » Thu Apr 25, 2019 11:44 am

Dear Eric,

Sorry for the delay in my reply. I think I have found a bug in the configure script provided with version 8.10.4. There is a case statement on line 37144, which branches based on the requested DFT flavor. There are command lists for all of the fallback flavors apart from libxc-fallback! This prevents HAVE_LIBXC from being defined on my system, which eventually prevents Abinit from being compiled with LibXC support. By comparing the command lists for the other fallback flavors, I guessed that lines 37820-37833 are the command list for the libxc-fallback option. I surrounded those lines with libxc-fallback) and ;; lines in my script, reconfigured and recompiled. Everything seems to work now.

Best wishes,
Matthew
mto11
 
Posts: 3
Joined: Fri Feb 22, 2019 7:10 pm


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