ABINIT Discussion Forums

Dear all, Just one more detail about this topic. Once the convergence is reached in the simulation for generating the KSS file, this is the information about the gap of the system that appears in the log file (I cannot attach the log file, it is too big): === Gap info === >>>> For spin 1 Minimum opt...

Dear all, I am trying to generate a KSS file of a large system for subsequent GW calculations (219atoms). Since the system is quite big and I need to include many empty bands (I am initially trying with 1000), I generate the KSS file in three separated steps: - First I relax my structure in parallel...

Hello again, Definitively "-heap-arrays" is not a solution, I still get errors. Coming back to the compilation without this option: ./configure --prefix="/home/ivasan/programas/abinit/abinit-6.12.3-stack" CC="/opt/intel/impi/4.1.0/intel64/bin/mpiicc" CXX="/opt/inte...

Hi all, I am still having the problem. When abinit compiled with "-heap-arrays" is about to finish, it crashes with the following message: m_wffile.F90:279:COMMENT MPI/IO accessing FORTRAN file header: detected record mark length=4 ioarr: data written to disk file cSi216I3Jxo_TIM1_DEN bond...

Hi Alain, Thanks for your suggestion. I saw it in some other places, but in my case ulimit -s ulimited does not work. Before using the -heap-arrays option, I added this command to my .bash_profile and this is what I get with 'ulimit -a' in any of the nodes on my cluster core file size (blocks, -c) 0...

Dear Yann, I managed to solve the problem. It seems that it was related to the stack. The solution was adding FCFLAGS_EXTRA=" -heap-arrays" CFLAGS_EXTRA="-heap-arrays" In the configure, which is now: ./configure --prefix="/home/ivasan/programas/abinit/abinit-6.12.3" CC=...

Dear Yann, I have been doing some more tests and somehow I managed to run the job in more than one computing node ... but I am quite surprised with the solution I found. It seems that the problem was in the input file, not in the configuration of my cluster. The input file of the simulation I want t...

Dear Yann,

Thanks for your fast response. I will try to use the version of the Intel compilers you mention.

I will let you know how it goes.

Thanks!!!

Iván

Hello Everyone, I have compiled abinit6.12.3 without errors and it runs properly when I am only using one computing node in our cluster (the computer node has 2 hexacore processors). The problem arises when I try to use more than one computing node: it crashes at the very beginning. In the attached ...

Dear All, I am using abinit to study charge defects in semiconductors and I would like to know how to deal with charged systems and periodic boundary conditions (PBC). In particular, how to remove the interaction of a charged system with the replicas generated by the PBC, which are also charged. I f...

Dear all, I am trying to generate a KSS file in a 219 atom supercell to perform subsequent GW calculations. For the GS calculation I used these variables (apart from others related to the atoms, paralelization ...): toldff 5.0d-5 ecut 15.0 nband 496 kptopt 1 ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.0 ...