Tiger Team Projects
The following enumeration provides an overview of collaborations between members of the bwHPC-S5 team and scientists, i.e. tiger teams. To apply for support by a tiger team, click
GAMESS Porting to JUSTUS
The General Atomic and Molecular Electronic Structure System (GAMESS), developed by the Gordon research group at Iowa State University, is a general ab initio quantum chemistry package.
The Theoretical Chemistry research group in Heidelberg is working on a broad scope of subjects related to electron and nuclear dynamics in molecules. Such studies often require the calculation of potential energy surfaces (PESs) of the ground state, excited states, ionized, and electron-attached states. GAMESS provides a variety of methodologies by which one can compute the PESs under various approximations. Most importantly, it allows one to calculate high-lying excited states using either configuration-interaction or coupled cluster methods.
Some GAMESS jobs will be running only on few processor cores but require the full physical memory of the machine for each shared memory segment. The default Linux kernel limits for the maximum number of bytes in a single shared memory region is too small to be useful in such use cases.
Some other GAMESS jobs will be running in parallel on multiple nodes. The standard front-end script "rungms" shipped with the GAMESS source package does not support the new TMI fabric for Intel MPI Library, which is the preferred communication fabric and expected to yield best performance for the Qlogic InfiniBand HCAs used at JUSTUS.
The aim of this support activity is to address both of the above mentioned issues and also to provide a common software module for GAMESS that will be generally available to all GAMESS users at the JUSTUS cluster.
Members of the Tiger-Team: Institute of Physical Chemistry, Heidelberg University; KIM, University of Konstanz; kiz, Ulm University