Hi walter,
Siesta "eats" a lot of RAM, so the next time that you buy
computers buy as much RAM as you can (at least more than 2gb per core).
Your can reduce the amount of memory required using the options:
DirectPhi .true.
and
SaveMemory .true.
You save some memory at the expense of CPU time.
Regarding, your previous mail today. if you have problems with mpi. you can use
these options to use more "cores"
when you compile: use FFLAGS= -w -O3 -mp1 -ax -DWXML_INIT_FIX
and in you csh.cshrc include
setenv OMP_NUM_THREADS 4
setenv MKL_NUM_THREADS 4
you can change 4 to 2 ,3 etc... the efficience depends on the calculation that
you are running sometimes it is 400% 300% or 100% maybe the other users can
help to clarify this.
Best regards,
pablo
----- Original Message -----
From: Walter Cañón
To: [email protected]
Sent: Friday, May 15, 2009 5:35 PM
Subject: [SIESTA-L] memory requirement
Hi, again i have another question if i want to make calculation in system
bigger as a cluster with 10 or more metalic centers like
[Mn12O12(CH3CO2)16(H2O)4], you think that with a 1 terabyte hard disk of memory
and 4 Gb of ram will be enough to run the calculation, if not, you can suggest
me a practical configuration to these system.
Thank you for your helpfull comments
best regards to all.
Walter
Walter Alberto Cañón Mancisidor
Químico
Doctorado en Química
Laboratorio de Fisicoquímica Inorgánica
Facultad de Ciencias Químicas y Farmaceuticas
Universidad de Chile
[email protected]
Tel 56-2-9782987
