Re: [SIESTA-L] About wxml

> I have recently performed a calculation of the PDOS for a system with 323 > atoms. Actually, not only for this one, but for other 30 systems as well > (thank the heavens the other 30 systems have 90 atoms, at most...). > However, I noticed that I had compiled siesta without the -DWXML_INIT_FLAG >

Re: [SIESTA-L] Obviously poor PARALLEL performance compared toVASP

Thank you very much. diag.paralleloverk T worked. New "good" timings are as follows: 2cpu--- Start of run 0.000 -- end of scf step35.661 -- end of scf step64.727 -- end of scf step93.779 -- end

Re: [SIESTA-L] Obviously poor PARALLEL performance compared toVASP

Dear All Look at the input. Your system is too small to see any benefit from parallelizing over orbitals (default behaviour): initatomlists: Number of atoms, orbitals, and projectors: 64 256 576 * Maximum dynamic memory allocated =16 MB (this is per node, so probably 8*16=128 MB or s

Re: [SIESTA-L] Obviously poor PARALLEL performance compared toVASP

did you try diag.paralleloverk T ? Regards Marcel Marcel Mohr Institut für Festkörperphysik, TU Berlin marcel(at)physik.tu-berlin.de Sekr. EW 5-4 TEL: +49-30-314 24442 Hardenbergstr. 36 FAX

Re: [SIESTA-L] Obviously poor PARALLEL performance compared to VASP

Hi, Use keyword "ParallelOverK" and see . Default parallelization is over orbitals, which is less efficient. Regards, Roberto On Wed, 18 Feb 2009, Mehmet Topsakal wrote: Hi, I'm an experienced user of VASP. Nowadays i'm trying to learn Siesta. During my simple tests i have realized

[SIESTA-L] Obviously poor PARALLEL performance compared to VASP

Hi, I'm an experienced user of VASP. Nowadays i'm trying to learn Siesta. During my simple tests i have realized that parallellization of Siesta is obviously poor than VASP. I'm using latest intel ifort (11) and mkl 10.1. My system is qual core xeon 2.33 with infiniband (4 core in one node).

Re: [SIESTA-L] About wxml

If I'm not mistaken * appears where m should be -1, i.e. for p orbitals the quantum number m changes as -1,0,1 and it has nothing to do with spin - basically that are the populations of the basis orbitals used in your calculations. To get the meaningful PDOS you have to sum over all m and over a

Re: [SIESTA-L] Errors in PARALLEL run: collective abort of all ranks

Hi, I guess this is because 32 nodes are too many for such a small system. Have you tried something like 4 or so nodes ?. Regards, Roberto On Wed, 18 Feb 2009, ?? ? wrote: Dear SIESTA users, could you please help me to resolve the problem with parallel run. It works fine with

[SIESTA-L] About wxml

Hi all, I have recently performed a calculation of the PDOS for a system with 323 atoms. Actually, not only for this one, but for other 30 systems as well (thank the heavens the other 30 systems have 90 atoms, at most...). However, I noticed that I had compiled siesta without the -DWXML_INIT_FLAG

[SIESTA-L] Errors in PARALLEL run: collective abort of all ranks

Dear SIESTA users, could you please help me to resolve the problem with parallel run. It works fine with Diag.ParallelOverK .true. But in default mode (paralell over orbitals) I have errors. The test system is very small, just slab of 8 Si atoms. Regards, Ruslan The errors are as following: Si