what should be the configuration of the computer?

[shamik81]

Hi to all!!....can anybody please suggest me what should be the configuration of the computer needed to do geometrical optimization of a periodic system having 16 atoms per unit cell or for a polymer such as polyethelene oxide?....any suggestion will be very much helpful for us....

[forsdan]

Can you clarify a bit what you are referring to? Do you mean

1. The hardware (cpu clockfrequency, memory) and software of the computer?
2. How to set up the input files for a geometry relaxation?

The hardware, inparticular the memory, required depends on the specific parameters for you job (such as k-point sampling, cutoff frequency, symmetries in the cell). If you use moderate values, then a serial run on a standard laptop should be sufficient. It however depends on the memory requirements. For larger jobs a parallel cluster environment is needed.

To compile and run VASP at all you'll need BLAS, LAPACK and FFT routines and your favorite compiler. VASP includes LAPACK and FFT routines, so you will at least be needing separate BLAS routines.

For instructions on how to set up the configuration files I refer you to the manual and examples in the pdf-talks.

Hope this answers your question.

Cheers,
/Dan



<span class='smallblacktext'>[ Edited Sat Jan 16 2010, 03:09PM ]</span>

[shamik81]

Thank you very much Dan for your reply!!.....if we use core2duo processor with 4Gb RAM, should we expect that all the calculations such as geometrical relaxation or adsorption of molecules etc. for system having a 16 atoms/unit cell will run smoothly?....and Yes I want to know the hardware requirement of the computer for the calculations specified above......thanks in advance!