ABINIT Discussion Forums

Hi,
Dear users and developers, I have two questions :
1- is there a difference between Linux Ubunto and Redhat about the configuration of the ABINIT?
2- How to configure ABINIT 7.10.4 on Linux Redhat?
Thank you for your valuable guidance
Sincerely.

For Abinit itself, there is no difference when configuring the build on Debian-based (e.g. Debian, Ubuntu, Mint) and RPM-based (e.g. Redhat, Fedora, CentOS).

The only difference is how you install the external dependencies, either from the package manager:

* apt-get on Debian-based distros;
* yum on RPM-based distros;

or by compiling them manually, since some packages may be available with one package manager and not the other.

Thank you Mr. POUILLON for these Clarifications.
Best regards

Hello to all,

I have a question about the site energy for a bicrystal of pure metal:
Well, the excess energy of the site (i) in alloy ΔE(Site i)= ΔEi(Exc (B))- ΔEi(Exc (A)), where :
the site excess energy i in a pure metal (A): ΔEi(Exc (A)) is defined as the difference between the energy of a site (i) intergranulaire (Ei (A)) and the energy of a site (M) in the bulk (EM(A)) for this metal :
ΔEi(Exc (A))=Ei(A)-EM(A)
My question is: how to calculate the energies of each site i (Ei (A)) for a bicrystal of a pure metal by ABINIT code (example : superlattice of bicrystal (02 grains separated by grain boundary) consisting of 50 atoms of Zr (ie 50 sites)?

Thank you very much and best regards.

Good morning ,
I do calculations on IBM Platform HPC 4.1.1.1 with OS RHEL 6.4 and PMPI module, with Linux RedHat 6.4 OS.
I have a question about the true number of cores that contribute in the calculation.
Well, I launched a calculating ABINIT and I put in the file script.sh : #BSUB -n 70 , #BSUB -R "span[ptile=10]".
I found that the calculation is slow (More than 10 days for a computation of 4 days), I don’t know is that the calculation is really done on what I requested in script file (n = 70), or he launches on only one or two nodes.

In (lsf2225.o) file, I received the following :
Job was executed on host(s) <10*compute028>.
<10*compute029>
<10*hpcadmin2>
<10*compute010>
<10*compute011>
<10*compute012>
<10*compute013>

But, at the end of this file (lsf2225.o) :
Resource usage summary:
CPU time : 16.00 sec.
Max Memory : 13 MB (??????????????)
Average Memory : 12.87 MB
Total Requested Memory : -
Delta Memory : -
(Delta: the difference between total requested memory and actual max usage.)
Max Swap : 514 MB

Max Processes : 13 (??????????????)
Max Threads : 14 (??????????????)
Please, let me know if my calculation is really launched on 70 cores and the max RAM, or it is launched on a minimum number of cores.
Thank you very much and best regards.

Hello to all,
I would like to know how to read *.DEN files? if there is a software that reads these files, please, send me their address to download it.
Best regards.

The cut3d utiliy of abinit provided in the bin directory of abinit can read the DEN file and produce files for post-processing

Cheers