

We report on the construction of one of the largest dedicated computational chemistry resources to date: the COBALT cluster. COBALT (Computers On Benches All Linked Together) consists of 94 Compaq Alpha Personal Workstations 500au connected by a dedicated Fast Ethernet switch. All nodes, which together contain more than 21 gigabytes of memory and 300 gigabytes of scratch disk space are controlled by distributed queuing system (DQS) and can be used as a single computational chemistry resource with PVM and MPI parallel programming libraries. With the peak floating point performance on each node of 1 gigaflops per second, the total construction cost (including all hardware and software) is just cdn$3680 (US$2460 at the February 10, 1999 exchange rate) per gigaflop. Two quantum chemistry applications most heavily used in this laboratory were configured to run in parallel on COBALT. ADF (Amsterdam Density Functional) program is parallelized with PVM message passing library and places only a light load on the communications hardware. It achieves better than 90% parallel efficiency on ten nodes for molecules with 30-40 atoms, and should be able to scale to up to a hundred nodes efficiently for larger systems. PAW (Projector-Augmented plane Waves) ab initio molecular dynamics code is parallelized with the MPI message-passing library. PAW is dominated by fast Fourier transforms and is heavily dependent on efficient inter-node communications. On COBALT, parallel PAW calculations scale efficiently up to four nodes for medium-sized systems (10-20 atoms in ca. 16Å unit cell). Larger number of nodes may be utilized for bigger systems. Overall, COBALT cluster provides a uniquely powerful and inexpensive quantum chemistry resource.