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Institute
of Physical Chemistry "Ilie Murgulescu", Romanian Academy
High Performance Computing Group in Materials Science ASSG
Project
Hardware
Tutorials
Software Operating systems The Linux release used at the hpc-icf
cluster is Scientific Linux 5.2
(a clone of Red Hat Enterprise Linux), system co-developed by Fermi National
Accelerator Laboratory and the European Organization for
Nuclear Research (CERN). The Linux kernel version is displayed by
the command: $ uname -r whereas the distribution release is
displayed by the command: $ cat /etc/issue Scientific
Linux support 64bit addressing, thus programs can be compiled and linked either
in 32 or 64bit mode. This has no influence on the capacity
or precision of floating point numbers (4 or 8 byte
real numbers), affecting only memory addressing, the usage of 32 or 64bit
pointers. Obviously, programs requiring more than
4GB of memory have to use the 64bit addressing mode. It’s
necessary to specify the addressing mode at compile and at link time, since the
default mode is 32bit on Solaris and 64bit on
Linux. Applications and Libraries
HPC Main Partners Prof. N. Tapus and Prof. V. Cristea Dr. P. Palade National Institute of
Materials Physics Magurele, Romania
Prof. S.-H. Suh Daegu, Korea Ass.Prof. V. Alexiev Sofia, Bulgaria News
Investigated
Systems
Atomic Scale
Nanoscale
Mesoscale
Macroscale
Multiscale
Some HPC
Centers
HPC
Projects, EU EGEE2,
EU NCIT
Cluster, RO MADARA,
BG CSC-KIST,
KO HPCx
Consortium, UK SciTech,
UK JSC
Jülich, DE Barcelona SC,
ES HPCVL,
CA HPC-Europa2,
FR PNL, US ASC
Livermore, US ASC
- NNSA, US CMCS
Belgrade, YU ICM
Warshaw, PL
Research
Members
User Projects
Software
Accounts
Administration
Publications
Conferences
Links
MPI and
PVM libraries
LAM/MPI 6.5.9
LAM/MPI
Parallel Computing
MPICH 1.2.5
The
Message Passing Interface (MPI) standard
PVM 3.4.3-6beolin
Parallel
Virtual Machine
Compilers
GCC 2.96
GNU Compiler
Collection
INTEL
cluster
linux toolkit
MATH
libraries
MKL
INTEL
Linux Cluster Toolkit
ATLAS
Automatically
Tuned Linear Algebra Software
BLAS
Basic
Linear Algebra Subprograms
ScaLAPACK
Scalable
Linear Algebra PACKage
SPRNG 2.0a
Scalable
Parallel Pseudo Random Number Generators
Applications
Gamess
General
Atomic and Molecular Electronic Structure System
Gaussian03
Electronic
Structure Package
ONETEP
Linear-scaling
code for quantum-mechanical calculations based on Density Functional
Theory
Gromacs 3.1.4
GROningen
MAchine for Chemical Simulations
NAMD2.5b1
Scalable
Molecular Dynamics
Q-CHEM
Quantum
Chemistry Software
VMD 1.8
Visual
Molecular Dynamics
Editors
VI
Vim
PICO
Pine's
message composition editor
EMACS
Editor
MACroS
JOE
Joe's
own editor
Queuing system
Sun Grid Engine Scheduler
qsub
mpirun
Running
Parallel Jobs within SunGridEngine Environment
Last modified: September 12 2009 12:14:48.