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Computing facilities

 
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Computing facilities

HARDWARE:

Calculation local servers:

  • 8 Microsoft® Windows 7 workstation on Intel Xeon 53xx & 55xx series;
  • 2 Linux workstation on Intel i7 extreme with 1 GPU NVIDIA GeForce GT640;
  • 1 Linux workstation on Intel Xeon 57xx with 4 GPU NVIDIA K20x;
  • Microsoft® Windows 7 (2 AMD Opteron 2354 QuadCore and 32GB ram);
  • Linux Cluster (2 AMD Opteron 2354 QuadCore 8GB ram/node, 6 nodes, Giga eth. network);
  • Linux Cluster (2 AMD 2218 DualCore, 2.6 Ghz, 8GB ram/node, 22 nodes, Infiniband network);
Calculation remote servers:
  • CINECA HPC system: SP6 cluster: IBM Power6 4.7 GHz, 168 nodes (5376 cores total), 128GB ram/node, Infiniband network;
  • PLX: six-cores Intel Westmere 2.40 GHz (548 processors, 3288 cores total), 2 NVIDIA Tesla M2070 per node (for 264 nodes) + 2 NVIDIA Tesla M2070Q per node (for 10 nodes) for a total of 548 GPUs, 48 GB ram/node, Infiniband network;
  • Fermi: IBM PowerA2, 1.6 GHz, 10240 nodes (163840 cores total), 1GB ram/core, 5D Torus Network;
Facilities
  • LAN switched Giga eth.;
  • 1 File Server (2TB);
  • 1 Bk Server (DPM 2010 for centralized BackUp);
  • Printers and facilities;


SOFTWARE:

Molecular Modeling Material science:

  • Accelrys Material Studio Visualizer, Builders, Discover
  • Accelrys Cerius2, DMOL, Gaussian, …
  • Sorption, Synthia, …
  • DPD, Mesodyn, Martini,…
  • Fluidix mesoscale simulation
  • CULGI mesoscale simulation software
  • COSMOTherm (chemical and engineering thermodynamics)
  • TurboMOLE (quantum chemical)
  • MATSIM Palmyra
Molecular Modeling Life Science:
  • Accelrys Insight II
  • Amber & AmberTools
  • Autodock
  • NAMD
  • LAMMPS
  • GROMACS
Process Simulation:
  • AspenTech Engineering suite Steady state PS, Dynamic PS, Heat Exchanger design, Batch+, Pinch technology, Cost Estimation, Polymers+, Batch Distillation …
  • PRO II Chemical processes
  • COCO COFE
  • In house developed programs
  • Thermo physical calculations by EOS
  • Add on to commercial packages
Support Software:
  • MS SQL server Data Base Server
  • Developer tools