Re: [SIESTA-L] vmem issue?

Hi, There are some keywords that reduce the memory usage in parallel calculations, like ON.LowerMemory and a couple of others, check with the manual. Besides these, what you can do is increase the number of nodes (pretty obvious), shrink the basis set (obvious, too), use basis orbitals with a

Re: [SIESTA-L] vmem issue?

I also found something wired. I was optimize a nanostructure, and if I do a grep max: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) Max0.077525 Max0.077525constrained * Maximum dynamic memory allocated = 188 MB siesta: iscf Eharris(eV) E_KS(eV)

Re: [SIESTA-L] vmem issue?

Dear SIESTA developers Actually I tested the memory usage with the SZP basis against the SZ basis. For the bulk Si, SZP calculations require twice as much memory as the SZ calculations. However for the nanowire (2600 atoms), the memory usage jumps from 3.4 GB to more than 14GB! Is it normal?

[SIESTA-L] vmem issue?

Dear SIESTA developers, I am running SIESTA for some silicon nanowires, the memory of each node in my cluster is 4GB. when the atom is less than 1000, the vmem and mem is roughly the same, for example: resources_used.mem = 2213804kb resources_used.vmem = 2258976kb Then after that, the