Parallel computing with quantumchemical programs

Participants of this course will acquire the competency to perform quantumchemical calculations on a medium number (>16) of CPU nodes and to desgin the computing tasks accordingly. This includes aspects such as local and distributed data systems, main storage requirements and degree of parallelization. The course will include hands-on experiments on a small computing cluster. The required program packages are provided.

Tutor:  Prof. Christoph van Wüllen

Place: CIP-Pool of Department of Chemistry (52-406/408)

Date: Thursday, Oktober 23, 2014, 9:00-12:00 and 14:00-18:00 o'clock

Number of participants: Minimum 4, maximum 8

Target group: Young scientists who already have experience with quantum chemical programm packages such as Gaussian, Molpro or TURBOMOLE but do not perform parallel calculations or only calculations within one node.

Registration until October 17, 2014 at
Ulrike Asal
Institut für Oberflächen- und Schichtanalyse GmbH, Kaiserslautern
(Institute for Surface and Thin Film Analysis) IFOS
asal(at)ifos.uni-kl.de, Fax: 0631-20573-0

Participation is free of charge. We are looking forward to your participation.