THE_ELEMENTS is a Beowulf-Type 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 eight dual Pentium II systems with cpus at 350 anf 450 MHz, total memory 5GBytes, total hard discs 76 GBytes and all these connected with a fast ethernet switch of 100 Mbits/s.

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

• CPUs: Eight Pentium II CPUs at 450 MHz - Cash Memory 512 KBytes
• Motherbords: P2B-D, ASUS, Chipset INTEL 440 BX 100MHz
• Memory: 3.072 GBytes (2x512+2x1024) (100 MHz SDRAM)
• Discs: 54.6 GBytes (6x9.1) (IBM, ULTRA WIDE2 SCSI)

• CPUs:        Sixteen Pentium II
• Memory: 5  GBytes
• Discs:    76 GBytes

SOFTWARE

• Operational System: Linux, Distributor Red Hat 5.2 (Apollo) (Kernel 2.2.5) (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 PO-TDSE (L)
• Molecular Electronic Structure Calculations (Quantum Chemistry) Packages:
  GAUSSIAN94
  GAUSSIAN98 (C)

MOLPRO98 (C)
NWCHEM (P)
• Molecular Potential Energy Surfaces and Clusters

FUNDING

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

The cost of The_Elements was :

Phase 1: ~7,000,000 Greek Drachmas (~$25000)

 Phase 2: ~5,000,000 Greek Drachmas (~$17000)

BENCHMARKS

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

HOW_TO_RUN

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