Memory leak in ELSI-ELPA solver in MaX release?
Dear Siesta developers, I am using SIESTA MaX 1.2.1 with ELSI libraries 2.6.2, libgridxc-0.9.6, libpsml1.1.7, xmlf90-1.5.4 for simulations of layered material with over 100 atoms - I intend to calculate phonon spectra (so I do CG and FC runs for large supercells). I intend to use a gaming GPU as an accelerator for internal ELSI's ELPA. I am using SIESTA with MKL libraries.
However, I observe that memory used by SIESTA constantly increases - per each geometry step and possibly per each SCF step. It looks like a memory leak. I believe that the memory usage increase is smaller, if I don't use GPU acceleration. What might be a reason for it and how can I deal with this problem?
I was attempting to use different versions of libraries (ELSI, libgridxc, libpsml, also I tried both MKL and OpenBlas), but it didn't help.
So far I bypass the problem by using big swapfile (it stores data which is probably just unused) and I am diving my simulation to smaller ones (for example instead of 1 simulation with 100 atoms displaced, I can run 2 simulations - each with 50 atoms displaced) - this reduces the maximum amount of memory used and prevents my simulation for termination.
Yours faithfully, Konrad Wilczyński