Hi, the maxima resources that I can uses are 4 proc with 20Gb of Mem. To obtain more information y would need to check it. This jobs are with 4proc and 8GB de memory as maxima. With 20Gb the problems is the same. Thanks
> Hi Gregorio, > > What is your hardware? > > Cheers, > Bartek > > > On Mon, 2011-11-21 at 16:47 +0100, Gregorio García Moreno wrote: >> Hi >> I have decreased teh mesh cut off up to 100 Ry, and I obtain the same >> problem >> Initializing Density Matrix... >> >> InitMesh: MESH = 144 x 320 x 320 = 14745600 >> InitMesh: Mesh cutoff (required, used) = 150.000 162.625 Ry >> If I decrese the mesh cut off to match, I think that the optimization >> couldn't be correct.... >> >> Thanks in advance >> >> > Hi.. >> > try to run with a reduced mesh cut off and see if it works or not.. >> > >> > 2011/11/21 Gregorio García Moreno <[email protected]> >> > >> >> Hi all >> >> I'm trying to optimize a 3D systems based on discotic molecules. The >> >> unit >> >> cells of around 2000-2500 atoms. >> >> I use PBE/DZP level. >> >> The problems is, in almost situations the work always stops here, >> before >> >> to start scf and geometry optimization: >> >> >> >> Initializing Density Matrix... >> >> >> >> InitMesh: MESH = 216 x 512 x 500 = 55296000 >> >> InitMesh: Mesh cutoff (required, used) = 400.000 403.541 Ry >> >> >> >> I don't know which is the problem. >> >> Maybe the computational resources such as memory? >> >> Thanks in advance >> >> Gregorio >> >> >> >> >> >> >> > >> > >> > -- >> > Assa Aravindh.S >> > Research Scholar >> > IGCAR,India >> > >> >> > > > -- Gregorio García Moreno PhD student Department of Physical and Analytical Chemistry University of Jaén
