THE_ELEMENTS

A Distributed Parallel Computer

[Painting by David Rankine]

THE_ELEMENTS is a multiple computer for supporting the project on Classical and Quantum Mechanical Molecular Dynamics of TCCC. This distributed parallel system is an effort to create large computational power by accumulating low cost CPUs, memory and data storage using public domain software as far as possible. The current composition of The_Elements is four dual Pentium II systems [FIRE (master)-AIR-WATER-EARTH] with cpus at 350 MHz, total memory 2GBytes, total hard discs 21 GBytes and all these connected with a fast ethernet switch of 100 Mbits/s.

The system was developed and is currently maintained by Dr. Manolis Founargiotakis (founar@alcyone.cc.uch.gr).

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TECHNICAL CHARACTERISTICS

• CPUs: Eight Pentium II CPUs at 350 MHz - Cash Memory 512 KBytes
• Motherbords: QDI Brilliant V, Chipset INTEL 440 BX 100MHz
• Memory: 2.048 GBytes (4x512) (100 MHz SDRAM)
• Discs: 21 GBytes (5x4.2) (WESTERN DIGITAL ULTRA WIDE SCSI)
• Network: Bay 350T, 100 Mbits Switched, Backbone 1Gbits, 16 ports

SOFTWARE

• Operational System: Linux, Distributor Red Hat 5.1 (Manhattan) (Kernel 2.1.121) (P)
• Communication Programs: Message Passing Interface (MPI) Argonne MPI (P)
• Batch Queuing Program: Generic NQS (Network Queuing System) - Sterling Software Incorporated (P)
• Compilers: /High Performance Fortran (HPF) / Fortran 90 / Fortran 77 / C / C++ / PortlandGroup (C)
• Libraries: Numerical Recipes (C) - PETSc (P)

• More Documentation can be found in "the_elements:/usr/local/doc" Directory (P)

• P = Public software
• C = Commercial software
• L = Local software

PROJECTS

• Non-Linear Classical Mechanical Analysis of Molecular Systems: Periodic Orbit Multiple Shooting Algorithms POMULT (L)
• Molecular Quantum Dynamics: Periodic Orbit Assisted Grid Solutions of Time Dependent Schroedinger Equation POATDSE (L)
• Molecular Electronic Structure Calculations (Quantum Chemistry) Packages: GAUSSIAN94, GAUSSIAN98 , (C)
  MOLPRO98 (C)

FUNDING

The project was financed by the Ministry of Education within the program EPEAEK for postgraduate studies in Applied Molecular Spectroscopy.

With the prices of July 1998 the cost of The_Elements in its current composition is: ~7000000 Greek Drachmas (~$25000)

FUTURE DEVELOPMENTS

Scheduled Upgrade in 1999:

16 CPUs, 6 Gbytes memory, 50 Gbytes hard discs.

BENCHMARKS

• Comparison of network
• Comparison of Compilers
• Comparison with HP-CONVEX (Exemplar S Class)
• Comparison with SUN
• Comparison with DIGITAL/Alpha

HOW_TO_RUN

• Submit a Batch
• Mpich
• Run Gaussian
• Run Molpro
• Compilation
• Tcl-Tk