Machines
Features
All of our QuantumCubeTM clusters use the
latest Linux operating system, currently CentOS 6.2, and come fully
configured with
- a permanent license to the complete PQS software suite
- X-Window system
- Network File System (NFS)
- Sun Grid Engine (SGE) parallel job queuing system
- Parallel Virtual Machine (PVM 3.4.5)
- Message Passing Interface (MPI)
- MPICH1 1.2.7
- MPICH2 1.4.1p1
- OpenMPI 1.4.3
Because of our arrangements with several third-party software vendors,
we are able to preinstall their programs at no extra charge other than
the standard list price of the software. These include:
ADF/BAND, COSMOtherm, Jaguar, Gaussian, MolPro, Q-Chem,
PCModel and Spartan.
We will also make our best effort to install any other packages you
might require.
There is a single set of users and home directories on all systems
(with the exception of the root and tech accounts). The user password
files and the home directories reside physically on the master and are
accessed transparently from the slaves.
We will preinstall user IDs on request. The machine is ready to use
"straight out-of-the-box". Simply plug in and switch on (instructions
provided) and you should be able to submit jobs within about ten minutes.
Hard-copy manuals plus a test suite for the PQS ab initio program
is included.
This is a fully operational research computer and is not restricted to
running exclusively PQS software. It includes Fortran and C/C++ compilers
and Java interpreters, and can be used to compile and run your own
programs, and those of other software vendors.
Requirements & Design
QuantumCubeTM turnkey computational chemistry
clusters are designed for office use. Power and cooling requirements do
not exceed facilities found in a typical office environment. Standard 20
AMP power receptacle and residential-grade air conditioning are easily
sufficient for optimal operation. Large, efficient 80 mm fans used in
combination with straight air flow design reduce the heat and noise
generated by the machines to below office acceptable levels
(QuantumCubeTM machines are often less noisy
than many desktop PCs). Its small size, low noise and relatively small
heat footprint make the QuantumCubeTM an
attractive solution for institutions without dedicated computing
facilities.
The QuantumCube
TM clusters use two types of
chassis: one with two nodes and one with four. Each node is installed
on a removable tray which mounts inside of the chassis enclosure. A
node consists of a motherboard, two cpus, two hard drives configured
with RAID, a power supply and four 80mm cooling fans at the front of

the tray. The network and power cables are routed to the ports on
the back of the base, while the power switch/led light cables and usb
cables are routed to the front of the base. All nodes are connected
to a KVM (keyboard/video/mouse) switch at the top rear of the chassis.
Top front of the chassis contains a dvd drive and on four node chassis
an additional 4 port usb hub.
Application
Routine HF & DFT geometry optimization and other jobs that are CPU
bound are perfect applications for machines with high number of cores,
such as the 128-core
QS128-2500C-OS16 QuantumCube
TM. For
calculations involving correlated wave functions, such as MP2, CCSD(T),
which are I/O bound, a machine such as the 32-core
QS43-2670C-XS8 is preferable.
This configuration offers more computing resources (memory, disk bandwith)
per core.
Intel-based QuantumCubeTM systems
2-node Intel QuantumCubeTM
Approximate dimensions of the unit are: height 26" width 8" depth 19";
weight around 55 lbs. The maximum power usage is about 600 W under load.
The power and cooling requirements of our system do not exceed what is
normally available in a standard office environment.
Standard Hardware Configuration:
(QS32-2000C-XS8)
pricing
- 32 cores: 4 x 2.0 GHz 8-core Intel Xeon Sandy Bridge processors (8.0GT/sec QPI)
- 64 GB of DDR3 REG ECC memory (2 GB/core)
- 6 TB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet for internal communication;
10/100/1000 Mb/s external ethernet connection
- DVD-RW drive
- 2-port USB panel
- external 1000 GB backup hard drive
- video card with 3D-accelerated graphics
- 23" wide-screen LED monitor, keyboard and mouse
- straight-through air flow, low noise design
Advanced Hardware Configuration:
(QS32-2670C-XS8)
pricing
- 32 cores: 4 x 2.67 GHz 8-core Intel Xeon Sandy Bridge processors (8.0GT/sec QPI)
- 128 GB of DDR3 REG ECC memory (4 GB/core)
- 8 TB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet for internal communication;
10/100/1000 Mb/s external ethernet connection
- DVD-RW drive
- 2-port USB panel
- external 2000 GB backup hard drive
- video card with 3D-accelerated graphics
- 23" wide-screen LED monitor, keyboard and mouse
- straight-through air flow, low noise design
|
4-node Intel QuantumCubeTM
Approximate dimensions of the unit are: height 26" width 15" depth
19"; weight around 100 lbs. The maximum power usage is about 1200 W under
load. The power and cooling requirements of our system do not exceed
what is usually available in a standard office environment.
Standard Hardware Configuration:
(QS64-2000C-XS8)
pricing
- 64 cores: 8 x 2.0 GHz 8-core Intel Xeon Sandy Bridge processors (8.0GT/sec QPI)
- 128 GB of DDR3 REG ECC memory (2 GB/core)
- 12 TB serial-ATA2 hard disk storage (enterprise class, 7200 rpm, 64
MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet for internal communication;
10/100/1000 Mb/s external ethernet connection
- DVD-RW drive
- 4-port USB2 panel in front, 4-port USB2 panel in back
- external 1000 GB backup hard drive
- video card with 3D-accelerated graphics
- 23" wide-screen LED monitor, keyboard and mouse
- straight-through air flow, low noise design
Advanced Hardware Configuration:
(QS64-2670C-XS8)
pricing
- 64 cores: 8 x 2.67 GHz 8-core Intel Xeon Sandy Bridge processors (8.0GT/sec QPI)
- 256 GB of DDR3 REG ECC memory (4 GB/core)
- 16 TB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet for internal communication;
10/100/1000 Mb/s external ethernet connection
- DVD-RW drive
- 4-port USB2 panel in front, 4-port USB2 panel in back
- external 2200 GB backup hard drive
- video card with 3D-accelerated graphics
- 23" wide-screen LED monitor, keyboard and mouse
- straight-through air flow, low noise design
|
AMD-based QuantumCubeTM systems
2-node AMD QuantumCubeTM
Approximate dimensions of the unit are: height 26" width 8" depth 19";
weight around 55 lbs. The maximum power usage is about 600 W under load.
The power and cooling requirements of our system do not exceed what is
normally available in a standard office environment.
Standard Hardware Configuration:
(QS48-2600C-OA12)
pricing
- 48 cores: 4 x 2.6 GHz 12-core AMD Opteron Abu Dhabi processors
- 96 GB of DDR3 REG ECC memory (2 GB/core)
- 8 TB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet for internal communication;
10/100/1000 Mb/s external ethernet connection
- DVD-RW drive
- 2-port USB panel
- external 1000 GB backup hard drive
- video card with 3D-accelerated graphics
- 22" wide-screen flat-panel monitor, keyboard and mouse
- straight-through air flow, low noise design
Advanced Hardware Configuration:
(QS64-2500C-OA16)
pricing
- 64 cores: 4 x 2.5 GHz 16-core AMD Opteron Abu Dhabi processors
- 192 GB of DDR3 REG ECC memory (3 GB/core)
- 12 TB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet for internal communication;
10/100/1000 Mb/s external ethernet connection
- DVD-RW drive
- 2-port USB panel
- external 2000 GB backup hard drive
- video card with 3D-accelerated graphics
- 22" wide-screen LED monitor, keyboard and mouse
- straight-through air flow, low noise design
|
4-node AMD QuantumCubeTM
Approximate dimensions of the unit are: height 26" width 15" depth
19"; weight around 100 lbs. The maximum power usage is about 1200 W under
load. The power and cooling requirements of our system do not exceed
what is usually available in a standard office environment.
Standard Hardware Configuration:
(QS96-2600C-OA12)
pricing
- 96 cores: 8 x 2.6 GHz 12-core AMD Opteron Abu Dhabi processors
- 192 GB of DDR3 REG ECC memory (2 GB/core)
- 12 TB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet for internal communication;
10/100/1000 Mb/s external ethernet connection
- DVD-RW drive
- 2-port USB panel
- external 1000 GB backup hard drive
- video card with 3D-accelerated graphics
- 23" wide-screen LED monitor, keyboard and mouse
- straight-through air flow, low noise design
Advanced Hardware Configuration::
(QS128-2500C-OA16)
pricing
- 128 cores: 8 x 2.5 GHz 16-core AMD Opteron Abu Dhabi processors
- 384 GB of DDR3 REG ECC memory (3 GB/core)
- 16 TB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet for internal communication;
10/100/1000 Mb/s external ethernet connection
- DVD-RW drive
- 4-port USB panel
- external 2000 GB backup hard drive
- video card with 3D-accelerated graphics
- 23" wide-screen LED monitor, keyboard and mouse
- straight-through air flow, low noise design
|
QuantumCubeTM model overview
Model |
# cores |
CPU clock (GHz) |
Total Memory (GB) |
Memory/ Core (GB) |
Disk space (TB) |
# compute nodes |
CPU type |
QS32-2000C-XS8 | 32 | 2.00 | 64 | 2 | 6 | 2 | Intel |
QS32-2670C-XS8 | 32 | 2.67 | 128 | 4 | 8 | 2 | Intel |
QS64-2000C-XS8 | 64 | 2.00 | 128 | 2 | 6 | 4 | Intel |
QS64-2670C-XS8 | 64 | 2.67 | 256 | 4 | 16 | 4 | Intel |
QS48-2600C-AD12 | 48 | 2.60 | 96 | 2 | 8 | 2 | AMD |
QS64-2500C-AD16 | 64 | 2.50 | 192 | 3 | 12 | 2 | AMD |
QS96-2600C-AD12 | 96 | 2.60 | 192 | 2 | 16 | 4 | AMD |
QS128-2500C-AD16 | 128 | 2.50 | 384 | 3 | 24 | 4 | AMD |
StereoStationTM systems
Thanks to recent advances in monitor and projector technologies, we are now able to offer a new 3D stereo enabled line of workstations - the StereoStationTM. The stereo effect is achieved through the use of active shutter glasses operating at 120Hz refresh rate. The glasses are synchronized with the display, either a projector or a monitor, producing two distinct images, one for each eye. The effect is quite breathtaking and is far superior to the earlier technologies of passive polarized and anaglyph (red/blue) glasses.
A number of scientific applications which use OpenGl libraries have been capable of displaying stereo images for some years, however the cost of the necessary hardware until recently has been prohibitive. Our systems are preconfigured to run the stereo-enabled version of the PQS suite. Stereo-enabled PyMol is also installed. Additionally we offer support in installing 3rd party applications on our machines. Please inquire about specific applications at sales@pqs-chem.com.
StereoStationTM 2 person
Intended to be used as a small personal workstation, capable of
executing serial PQS jobs and stereo visualization of the results for
up to 2 people.
Hardware Configuration:
(SS4-3400-I74-W2P)
pricing
- 1 x 3.4 GHz 4-core Intel Core i7 Sandy Bridge processor
- 16 GB of DDR3 memory (4 GB/core)
- 2000 GB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- 1000 Mb/s gigabit ethernet
- DVD-RW drive
- Nvidia GeForce GTX 260 video card
- 2 x Nvidia 3D vision stereo glasses with transmitter
- 23" wide-screen 3D monitor, 1920x1080 resolution
- keyboard and mouse
- Full Suite of PQS stereo-enabled software, stereo-enabled PyMol
- 64-bit Windows7 Professional
|
StereoStationTM 10 person
Intended for a classroom or research environment, capable of
executing serial PQS jobs and stereo visualization of the results for
up to 10 people.
Hardware Configuration:
(SS4-3400-I74-W10P)
pricing
- 1 x 3.4 GHz 4-core Intel Core i7 Sandy Bridge processor
- 16 GB of DDR3 memory (4 GB/core)
- 2000 GB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- 1000 Mb/s gigabit ethernet
- DVD-RW drive
- Nvidia GeForce GTX 260 video card
- 10 x Nvidia 3D vision stereo glasses with transmitter
- 3D enabled, 120Hz DLP projector, 1280x800 resolution
- keyboard and mouse
- Full Suite of PQS stereo-enabled software, stereo-enabled PyMol
- 64-bit Windows7 Professional
|
StereoQuantumStationTM2 person
Intended for use as a large scale workstation or add-on to an
existing PQS QuantumCubeTM. 24-core,
64 GB of memory Linux node, capable of running a large fully parallel
PQS caclulation. Results can be viewed in stereo by up to 2 people.
Hardware Configuration:
(SS24-2400-OI12-L2P)
pricing
- 24 cores: 2 x 2.4 GHz 12-core AMD Opteron Interlagos processors
- 64 GB of DDR3 REG ECC memory (2.6 GB/core)
- 3000 GB serial-ATA2 hard disk storage (enterprise class, 7200 rpm,
64 MB cache)
- RAID mirroring and striping
- 1000 Mb/s gigabit ethernet
- DVD-RW drive
- Nvidia Quadro FX 4600 video card
- 2 x Nvidia 3D vision stereo glasses with transmitter
- 23" wide-screen 3D monitor, 1920x1080 resolution
- keyboard and mouse
- Complete Suite of permanently licensed, stereo-enabled, fully
parallel PQS software, stereo-enabled PyMol
|
Custom Configuration
Custom hardware configuration is available. Additional memory, disk
storage and CPU upgrades can usually be supplied on request (at extra cost).
For an official quote for a system with your specific requirements,
please contact us at
sales@pqs-chem.com
Warranty & Support
We offer a full, 1 year warranty on all hardware components. Should
you have any problems, you can, at our discretion, either return the
affected equipment to us for repair or replacement, replace components
yourself following our instructions, or we will make the repair on site.
This warranty can be extended to 2 years for an additional 10% of the
system price.
Within your warranty period we will offer phone and email support as
well as remote access (via ssh) support if such access is allowed at
your site.
If an extended warranty is purchased, then any part not used after 2
years may be credited towards the cost of a new QuantumCube
TM if purchased in years 3 or 4.