CCL: Computation Resource Requirement.
- From: Pijush Ghosh <pijush.ghosh~at~ndsu.nodak.edu>
- Subject: CCL: Computation Resource Requirement.
- Date: Tue, 07 Dec 2004 09:40:17 -0600
CCL Users,
being new to the field of computational quantum mechanics, i
have
a basic question on the requirement of the resources for this type of
computation. Can anybody cite any reference where i can get some
relation between number of processors and time required with that of
number of atoms in a system , basis set used, etc.
In my system of Hydroxyapatite- polymer I have the following details:
atom number
Calcium 20
Phosphorous 12
Oxygen 54
Hydrogen 10
Carbon 3
Basis set - 6-31+G**
Method - HF (Hartree Fock)
can somebody give idea on processor-hour required. All my
simulations
are run on NCSA machines.
All suggesions and information appreciated in advance.
Pijush Ghosh.
NDSU.