ABINIT Discussion Forums

btw.
Is this type of error in the second test you propose something to worry about:
No YAML Error found in [paral][t77_MPI4][np=4]
[paral][t80_MPI1][np=0]: Skipped.
nprocs: 4 != nprocs_to_test: 1

[paral][t80_MPI2][np=0]: Skipped.
nprocs: 4 != nprocs_to_test: 2

It finally seems to work! :-) great!! Thanks! Is it better to have 8 core support despite having only 4 CPUs? Is it for the hyperthreading? Is it difficult to add GPU support from here? Do you know how the GPU support should be added correctly? And how is GPU used when running the calculations? Is t...

Any further comments on the additional questions?

After make try it : export OMP_NUM_THREADS=n n = number threads If it doesnt work , using make multi multi_nprocs =n for using “n” processors on a SMP machine where you have to replace “n” by its value) Good luck. I don't understand what you mean, should I just write export OMP_NUM_THREADS=4 for an...

I have now tried also to check which mpif90 -->and it gives which mpif90 /usr/bin/which: no mpif90 in (/usr/libexec/python2-sphinx:/home/universe/.local/bin:/home/universe/bin:/usr/lib64/ccache:/usr/local/bin:/usr/bin:/bin:/usr/local/sbin:/usr/sbin) Why is there no mpif90 in those folders?? should t...

So is there a way to compile abinit with mpi and multicore support on my system? other than the way you suggested since it does not work in my case.

Thanks,
ssh77

using make and make install I get errors now, but probably because it was already installed. Now the SCF runs but the out file is not completed afterwards. Anyway, I will have to remove the abinit folder and reinstall it again with a fresh folder when you find a way to enable MPI multicore support i...

Hi, I tried it and it still does not work. ============================================================================== === Final remarks === ============================================================================== Summary of important options: * C compiler : gnu version 8.3 * Fortran compil...

Thanks for the answers! I still have some questions on some of the answers to clarify them. 1) the array [3, natom] for the spinat, does it represent 3 coordinates and number of atoms according to xred? In my case I have 30 atoms and have set the magnetic moment to 4 for the Mn positions along the z...

Hi jmb My OS is Fedora scientific 29 intel quad core i7 16 GB ram with a geeforce graphics card 6 GB I downloaded the abinit 8.10.3 and used the .confgure command and tried a bit different ways in order to see if I can activate different functions. ./configure --with-dft-flavor="libxc+wannier90+atom...

Hi, I was trying to test a couple of different parameters related to the magnetic moment, kpoints and the ionmov, supercell but don't know if there's something wrong. The compound is an Mn-oxide with an antiferromagnetic structure and I expect the Mn moment to be ~4 µB/ion but when I run the calcula...

Hi, I have installed abinit(8.10.3) and it works fine with only 1 processor. Now I would like to install it with quad core support. My questions are: 1) Can I recompile and reinstall abinit without problems? 2) How do I explicitly configure with MPI support and subsequently support for multiple core...

I have 16 gB RAM and a quad core i7(I installed with make mj4 but still shows 1 proc during calculations, but I assume it still uses 4 since it is relatively fast), but would like to use the GPU cores later if possible. Right now I don't know really how to install the GPU support. I would need help...

Thanks!
That answers my questions.
How does one close the thread?
ssh77

Dear Eric, I have 16 gB RAM and a quad core i7(I installed with make mj4 but still shows 1 proc during calculations, but I assume it still uses 4 since it is relatively fast), but would like to use the GPU cores later if possible. Right now I don't know really how to install the GPU support. I would...

Dear Eric So you mean that I have to list all atoms in the unit cell at all times? I thought the spgroup was able to use symmetry operators and construct the whole cell by providing the Wyckoff positions of the assymetric cell. Is spgroup only used to specifically designate a space group type to the...

Hi, Using xred and adding all positions for all atoms and providing typat for each atom does not result in any error but when I want to avoid adding each position of all the atoms using spgroup I get this: There is a problem with the input file : maybe a disagreement between the declared dimension o...

Dear Eric, Thanks for testing the testscript I made. Did you get the SCF running? I am running on a laptop so maybe it stops before or I have to wait until it is finished? How do I see if the job is running still? when I refresh it just seems as if an output file and log file is added but the output...

Hi, As I am new to Abinit I have tried to make an input file out of Mn2O3 an include all basic input parameters needed to make an initial relaxation of the ions. Then I would like to do it for the electrons and finally for the geometry and cell. However, the input file that I have attached does not ...

Hi, as a new user of Abinit I am trying to go through the tutorials and I am wondering what the last part of the input file is that looks like this: ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%%<BEGIN TEST_INFO> #%% [setup] #%% exe...

I managed to get around it by installing the previous version of ABINIT instead. I'll wait until version 9 includes the libraries during installation.
ssh77

Hi, I am a beginner and would like to know if the end part of the input file has any purpose? The part that looks like this: ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%%<BEGIN TEST_INFO> #%% [setup] #%% executable = abinit #%% [fi...

Hi, I am a new user of ABINIT and wanted to install it properly on my laptop with Fedora Scientific. Currently I am stuck at the ./configure step and have tried to use the suggested fallbacks.sh. I get the following messages: +------------------------------------------------------------------+ | CAU...