NPROC_REP

[Raimondas Galvelis]

Hello Aaron,

It depends on how many processors do you have on you machine and what are 
time limits.

To calculated Hessian matrix you need 6 * N single-point calculations (N is 
the number of atom in your system), each single-point calculation is 
performed with NPROC_REP processors. As mentioned in the previous post, 
there is no restart for the vibrational analysis. Initially try to set 
NPROC_REP to the typical number of processors you use for single-replica 
calculations (i.e. geometry optimization) and check how it is going.

Provided you are performing these calculations at DFT level, consider to 
start SCF (CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / 
FORCE_EVAL <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html>/ SCF 
/ <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html>SCF_GUESS<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#list_SCF_GUESS>) 
from some reasonable wavefunction (i.e. ground state of an unperturbed 
system), I will save you a lot of CPU time.

Raimondas

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