ABINIT Discussion Forums

Hello abinit users,

I was trying to dope monolayer GeSe with Sulphur atoms, relax it. I have 100 atoms.
But, I got an error saying


--- !ERROR
src_file: m_gstate.F90
src_line: 716
mpi_rank: 28
message: |
out of memory in cg
...

I believe this error is due to the account of more number of atoms than ABINIT permits.

Could you please let me know how many atoms ABINIT allow for relax?

Thank you

Dear Suman
Abinit has almost no limit on the number of atoms, 100 is clearly not a problem.
Could it be that your computer does not have enough RAM memory for this calculation?
Best wishes,
Eric

Dear Ebousquet,

Thank you for the reply. I have sent the job of relaxing 100 atoms for 10.5 hours for a given 512 cores in supercomputer and waiting for the result.

Cheers,
Suman

Well, it's difficult to suggest how to address the problem without looking at your input file.
I hope you are using paral_kgb = 1 with band/fft/kpoint parallelism because the default eigensolver (conjugate gradient, paral_kgb=0) can only distribute memory in k-space

Thank you for the reply.

Sorry for not uploading the input file.

My previous run didn't work out.

I have attached input, log and submit file.

Could you please suggest me what's the issue in input file?

Thank you

Dear Suman,
A general comment: you use a grid of k-point of 1x8x8 and your cell parameters a, b and c are 28 ,37 and 40 respectively.
This does not make sense becauase the k-point length is inversely proportional to the cell length such that having 1 kpoint for 28 Bohr and 8 for 37 and 40 is inconsistent in this respect. How did you chose these values of k-points?
regarding the memory, I would propose to test this instead of the automatic one (you can increase nband if you need more analysis of the electronic structure later): which is using only MPI or, using more MPI+OpenMP: Best wishes,
Eric