ABINIT Discussion Forums

Everyone please, help me out.

Dear, Please tell me the filename extension of 7_Molekel format of cut3d. Because, I am examining Molekel now and am using 14_Gaussian/cube for file type. However, a problem occurs when I open file of 14_Gaussian/cube in Molekel. It cannot use setting of Surfaces → Electron Density with a gray out. ...

Dear all, I'm always thankful for the help. This time is a subsequent report of the following subject. #Subject: About "signal 11 (Segmentation fault)" error when value of natom is making to big. http://forum.abinit.org/viewtopic.php?f=2&t=3217 *Because the last time is a long sentenc...

Dear all, I'm always thankful for the help. This time is a subsequent report of the following subject. #Subject: About "signal 11 (Segmentation fault)" error when value of natom is making to big. http://forum.abinit.org/viewtopic.php?f=2&t=3217 *Because the last time is a long sentence...

Dear all, I revise a mention error. Best, ============================================================================================ additional information ~~~~~~~~~~~~~~~~~~~~~~~~~~~ ===Diskless(PXEboot) cluster system========================================================= abinit-7.10.4/OS:ubun...

Subject: About "signal 11 (Segmentation fault)" error when value of natom is making to big. Dear all, I'm always thankful for the help. Now , I'm creating a parallel computer by myself such as the bottom informations.(diskless ones and abinit configure info.) Thanks to your advice it is ab...

Dear all, I'm always thankful for the help. The other day, I described on my cluster error problems. Then I was able to found the network error and the communication error between the nodes which were under investigation. I'm going to report as a memo. Stated simply, my cluster was crashing for the ...

Dear Pouillon, CC:Dear all, I'm always thankful for the help. The advice from you was very helpful. As a result of trying the following optimization based on your advice, all the 64cpu was able to run. @optimization of the abinit configure options 0) ./configure --with-config-file="./ubuntu.ac&...

Dear Pouillon,

Thank you for your prompt reply.
I am going to study the run-time architecture now for and examine the method that you suggest.
If a result of the examination is obtained, I am going to report it.

With many thanks,
anemonekgo
(Haruyuki Satou)

Dear all, I'm always thankful for the help. Continuously, I'm trying for parallelization of abinit from the end of last year. I got advice in this forum twice so far to come on today's stage. My former question was about error of the "libraries" when having started abinit by parallelizatio...

Dear Pouillon Thanks for your quick reply. I understood well that setting of LD_LIBRARY_PATH was important. I arrange it once again and make an effort. Unfortunately information setting abinit in diskless cluster is not found in WEB while I checked it. If knowing related information and/or people, I...

I'm always thankful for the help. I'm creating a parallel computer by myself such as to the bottom (diskless ones). Then it's not still going well. Therefore I asked you a question in this forum [Mon Dec 21, 2015] and had the following advice >When I try following operate by the next command at abin...

Dear Pouillon Sorry for taking your time again. If you have an example and information easy to understand for making abinit parallel, could you tell me please? (Previous forum topics, manuals?, etc.----Unfortunately, I was not able to understand it only in a tutorial) I also have trouble getting inf...

Dear Pouillon

Thank you very much for your answer. I'll try then.
Please let me know if there is anything I can do for you in the future.

Best regards,
Haruyuki Satou

I'm always thankful for the help. Now , I'm creating a parallel computer by myself such as to the bottom (diskless ones). Then it's not going well. Please help me again. When I try following operate by the next command at abinit , an error occurs at the time of two or more nodes. $ mpirun -n 4 abini...

Dear Jordan

Thank you for the valuable proposal.
I'm going to fix the ecut value to usual and try it.
Thank you again for your kindness.

Sincerely,
Haruyuki Satou

Dear Jordan

Thank you for your reply.

I attach an input file as you suggestion.

I would be grateful if you could kindly confirm that you have checked it.

Please tell me if you need something.

Sincerely.
Haruyuki Satou

Hi Thanks for your help the other day(Only 1cpu is used among multicore-cpu [SOLVED]). I could start multi-core process on abinit by writing as "enable_openmp="yes"" in the build.ac. But then a problem has occurred. While it's calculation, Abinit stops at the following error. #ch...

Hi Thanks for your help the other day. Then a problem has happened. While it's calculation, Abinit stops at the following error. #chkpawovlp : ERROR - PAW SPHERES ARE OVERLAPPING ! #Distance between atoms 3 and 37 is : 1.70352 PAW radius of the sphere around atom 3 is: 2.32398 PAW radius of the sphe...

Dear Jordan Thanks for all your help. I could start multi-core process on abinit by writing as "enable_openmp="yes"" in the build.ac. I failed before when it was "./configure --enable-openmp"( --> * OpenMP enabled : yes * MPI enabled : no * MPI-IO enabled : no). Then I ...

Hi I'm a beginner. Recently I installed Abinit 7.10.4 on CentOS 6.7. My PC is Corei7 990X_ex.(6core/12T) -RAM24G -SSD256G. When look after a system manager when I perform Running of abinit; I'm using only 1CPU(100%) in multicore-cpu(It is displayed 12CPU). What setting will this have a problem with?...