A SPECIAL PURPOSE COMPUTER FOR MOLECULAR-DYNAMICS CALCULATIONS

We have constructed a computer facility for interactive study of atomic systems, with fast turnaround between simulation runs. The computer includes a large external memory which is shared by up to 16 parallel processor boards. Each processor board contains four fast floating point chip sets, also operating in parallel. A host computer running the UNIX' operating system is used to assemble and download instructions to the processor boards and to transfer atomic coordinates to the memory. A machine with eight processor boards has a theoretical speed of 182 Mflops, and runs molecular dynmics code 30-100% faster than the in-house supercomputer. The architecture was chosen specifically for applications involving molecular dynamics code, using a new implementation of the algorithm, but it has also been programmed for finite difference calculations. In general, it should be effective for simulations of physical systems that can be subdivided into cells, such that the material of a cell is influenced only by local interactions. © 1990.