ABINIT Discussion Forums

Hello Jordan and Yann,
thanks a lot for your rapid reply.
Best regards,
Marco

Dear all, I have a problem to build abinit with NetCDF. I am compiling the version 7.8.2. The configuration works fine and complation seems ok but at running time I have a crash: --- !ERROR message: | Netcdf Error while closing the OUT.nc file: NetCDF: Not a valid ID src_file: outvars.F90 src_line: ...

Hi Marco, I hope you got some answers in the meanwhile or at the devel conference. You are correct about the pred_XXX routines - they are now all factored out with a (semi) standard interface of positions in and out. ciao! Matthieu Hello Matthieu, Yes thanks, actually I wrote directly to the develo...

Hello Marc, Ok I think that now it works! I have not integrated the SCFCV in PRED_LOTF. I have followed the suggestions that Guillermo and you given me. when I have to do extrapolation at time t (any 10 steps for example), I set the number of ncycle=2 In the first cycle SCFCV computes the forces at ...

Hello Marc,
In the version of LOTF integrated in ABINIT 5.5 the "predictor" (in this cas was directly in MOLDYN.F90)
had a call to scfcv but now is seems that I can't do that: predictor can not contain scfcv.
DO you thing that I can do that?

Regards,
Marco

Hello Marc, thanks for your reply. I contacted yet Guillermo and he is helping me. I am sorry if my post is not very clear. Here a little schema which I hope will be more clear: In the first step two GS are to be computed while for the following only one: t=1) compute GS in t=1, LOTF potential for t...

Hello, I am integrating the LOTF method in a recent version of ABINIT and I have some doubts on the "correct way" to do things. In the previous weeks I integrated LOTF in a old version of abinit (5.5) (this step was needed because the old LOTF code was a long F77 file which I translated in...

Yann,

I am sorry.
I don't know why on my laptop it doesn't work but this morning
at the office it worked fine.
I was able to configure and compile with and without LOTF enabled.

So, for me this post is resolved.
Thanks again.

Best regards,
Marco

Hello Thanusit, After discussion with my boss, we decided to propose you the tool that I developed to study MD in ABINIT. This tool is for the moment only private but I think that in the future could be added to ABINIT package. Could you please send me a private message to give me your email address...

Hello Thanusit, yes there are the same but to create a software (or also a small script) to extract data from output and log files could be a temporary solution but I suggest to not spend a lot of time in it: 1) output (as well log) files are very big (because are text files) so to store it will be ...

Yann,
you are right but the problem subsists.
Marco

Yann,
I pushed it right now.
reamark that the code is totally embryonal

Marco

Hello to all, I am trying to include a new feature in ABINIT (LOTF: learn on the fly, another method to compute MD steps). This method was developed some time ago for an old version of ABINIT (5.4) but never committed. Now I have to put all the existent code in a new version (7.0) and I have some do...

Hello Yann, thanks for your reply. I was modifying the file config/specs/options.conf The lines I added were: [enable_lotf] description = Activate LOTF functionality (EXPERIMENTAL) default = no status = new define = HAVE_LOTF I didn't know that the feature was under test. And I think that when I hav...

Hello Thanusit,

I am very sorry for reply you so late (I should have a problem with the forum report).
I don't use this scipt so I have not idea about you error.
It seems to me a problem of numpy version.

Best regards,
Marco

Hello, I'm trying to add a new functionality to ABINIT : LOTF (Learn On The Fly). I set the folder which contains LOTF routines and modules in src/68_LOTF. makemake and compilation are ok. Now I would to put LOTF as "optional". To do that I added the to config/specs/corelibs.conf the follo...

Hello Marc,

thanks again.

After my last post I have started to write a tools which can take or the MOLDYN or the pair HIST+OUT to
analyse the MD.

The only think I hope is that number and names of variables the will not change any month.
good vacations.

Marco

Hello Marc, thanks for your replay. So if I have well understood, you are suggesting to use TEST_OUT.nc and TEST_HIST files and avoid the old style file TEST_MOLDYN.nc. Actually I was projecting to modify Abinit so to add the complementary informations to the TEST_HIST file. Compared to the quantity...

Hello to all, I have to write a simple tools to analyse a molecular dynamics run of Abinit. I can see that results and informations are stored in two (or three) different files: 1) TEST_OUT.nc 2) TEST_HIST 3) TEST_MOLDYN.nc (only if the input variable "nctime" is used and !=0) My question:...

Hello Andre, the test proposed by Pouillon is good but to appreciate the GPU I would suggest to make another test. After to have executed the test described (but only one): make tests_v5 start=75 stop=75 you should copy locally the t75.in file (look in the ab.files for its location), change the valu...

Hello to all. I'm facing with a strange behaviour that I don't see before. The version which I'm testing is the version 6.9.0 revno 679. Depending to where I'm running is not only completly different but in a case it gives NaN results. The results diverges at the --- Iteration: (2/2) Internal Cycle:...

Dear Magniff, For the moment GPU are used only in a subset of ABINIT capabilties. In particular GPU are used only in the recursion_method, which is a DFT for high temperature systems (direct space calculation) and BigDFT (wavelet code- indipendent and distribuited also with ABINIT). For the rest I k...

Jean-Michel,
I don't agree totaly with this point of view:
You can have SP with a compute capability 1.3,
but it seems that the inverse is not true.

Marco

Hello to all, At this moment I'm doing some test on BUDA machine which have 4 tesla GPU (thanks Jean Michel and Xavier). I was having some doubt about my cuda code because nothing works in DOUBLE PRECISION. This was strange because, my last test in DP passed all RECURSION tests. After many tests, tr...

Hi lxbyf, I was running abinit with Xeon E5530x2 and I experimented the same problems. There is another thread concerning this subject (multithreading). The problem is a hardware problem. Your processors are 2 quadri-cores where which one use "hypertreding technology" and "Turboboost&...