ABINIT Discussion Forums

Something strange is happening as I can't even run first tutorial: $ mpirun -np 4 abinit < tbase1_x.files ABINIT Give name for formatted input file: tbase1_4.in Give name for formatted output file: tbase1_4.out Give root name for generic input files: tbase1_xi Give root name for generic output files...

Hi Marc,

Thanks for contributing an update to the formula.
Hope it will be merged soon.

Kind regards,
Denis.

Another related question: On installation there is `abinit-tests` in `share` folder. However, it does not seem that the python scripts are runnable: $ python runtests.py fast Traceback (most recent call last): File "runtests.py", line 32, in <module> import tests ImportError: No module nam...

Just a small follow-up question: is it possible to move `tests` folder from the build directory and run them via the same python script externally (given that abinit is in PATH)?

Perhaps one could consider this option for future releases?

I see... Thanks for making it clear.
I actually build with clang + gfortran 4.9.
I guess for a moment i will just avoid building with NetCDF as I do not need really need.

Hi Jordan. I cannot help much because I am not a user of homebrew (nor OSX) but for your libxc problem, you should indeed use 2.2 (I use 2.2.1) and set the variable as with_dft_flavor="libxc" with_libxc_incs="-I/SOMETHING/libxc-2.2.1/include" with_libxc_libs="-L/SOMETHING/li...

Dear all, I would like to add Abinit to Homebrew (a package manager similar to MacPorts). The current attempt is in this pull request: m The file is human readable so if there are any suggestions/advices regarding the way Abinit is built, please, let me know. The configure for which no fast test fai...

Dear all, I wonder if there is a way to compile Abinit as a library and use it within (C++,C) main's MPI declarations in a parallel run, schematically like MPI_Init(&narg,&arg); int me,nprocs; MPI_Comm_rank(MPI_COMM_WORLD,&me); MPI_Comm_size(MPI_COMM_WORLD,&nprocs); Abinit_NS::Abinit...

thanks a lot, David! I just started to play with Abinit and missed those variables. That's exactly what i was looking for.

Dear Alain, Thank you very much for your reply. Another way is to compile your own FFTW3 library. it's quite easy ... IIRW, I use a configure line like: ./configure --prefix=/opt/fftw-3.2.2 --enable-sse2 --enable-shared --enable-threads CC=gcc-mp-4.7 CPP=cpp-mp-4.7 F77=gfortran-mp-4.7 No need for ff...

Dear Alain, i just noticed that my compilation does not include FFT library, i can compile Abinit with FFTW3 from macports ./configure --prefix=/opt/abinit/7.0.5 --enable-mpi --enable-64bit-flags --with-mpi-prefix=/opt/openmpi --with-linalg-flavor="atlas" --with-linalg-libs="-L/opt/lo...

Dear all, I wonder if it is currently possible to run structural optimization (ionmov) but keep some of the ions fixed? There are many reasons people do it including coupling to MD (effectively prescribing the boundary conditions in terms of ions positions) as well as some surface energy calculation...

After running the make tests_acc4, you should do a more */*/report to display the (long) summary of the different tests sections (v1, v2, ..., gw, ...) and investigate those that are marked "failed". The files to look at are the diff.t??. The t??.err files contain the standard error; they...

Dear Alain, thanks for your kind and prompt reply. So, following your advise I did links for false/true: from within /bin: 1) ln -s /usr/bin/false false 2) ln -s /usr/bin/true true Here are the last lines of output for "make tests_acc4" [etsf_io][t22] File ab.files created, starting abinit...

I run the "make check" and after quite a long time have the following error: [libxc][t41] File ab.files created, starting abinit [libxc][t41] Finished abinit (Runtime: 4 seconds) [libxc][t41] Comparing t41.out with reference file [libxc][t41] Reference file: /Users/.../abinit-7.0.5/tests/l...

Thanks, Alain, for your advice. I managed to make it compiled, finally. Probably need to run some tests (hopefully won't have any sigfault stuff ) Below is a detailed instructions i followed (just in case someone will be looking how to compile in os-x with openmpi, gnu compilers 4.7): 1. gcc 4.7,g++...

Dear All, I'm very new to the Abinit (7.0.5), and trying to compile it on my os-x using macports. After looking in forums i came up with the following config: ./configure --prefix=/opt/abinit/7.0.5 --enable-mpi --enable-64bit-flags --with-mpi-prefix=/opt/local --with-linalg-flavor="atlas" ...