Software

Functional descriptions and uses

TotalView

Parallel Debugger

ParaWise

A semi-automatic tools in parallel program

PGI Compiler

PGI Compiler for Linux

Intel C/C++/ Fortran Compiler

Intel® C/C++/ Fortran Compiler for Linux

MKL

Computing science and engineering design of floating-point mathematic function library

IPP

Mathematic Function Library

VTUNE

Performance Optimization Tools

ADF

DFT calculation software

ANSYS LS-Dyna

Computational mechanics、finite element analysis software

LSF

Activity-Based Management System Software

Molpro

Quantitative calculation of the electronic structure of high-precision software

MedeA VASP

First-principles molecular dynamics calculation software

AVS，IDL，Tecplot

Visualization packages

Q-Chem ，Spartan

Computational chemistry software package

Matlab

Numerical software

TurboMole

Quantum chemistry calculation software

Wien2K

Computational chemistry / Computational Materials Science Software

Materials Studio

Computational Materials Science Software

CFX，Fluent

General CFD software package, engineering computing

ANSYS

Structural calculation package

Crystal

Materials Science package

Category

Open source software

Basic Parallel

PETSc、AZTEC、TAO、SUNDIALS、FFTW、LAPACK、ScalLAPACK、PARPACK、DOUG

Computational Chemistry

CPMD、DOCK6、AUTODOCK、TINKER、GAMESS、GROMACS、NAMD、polyrate、Espresso、NWChem、DL_poly

Materials Science

ALCMD、PSSP、PDIP、ABINIT、LAMMPS

Bioinformatics

NCBI Toolkit、Blast、MPI_Blast、Fasta、ClustalW、Phred-Phrap、VELVET、Blat、Emboss、Wise2、InterProScan、Cm2hmm、MEME、Weeder、Mfold、RNAfold、INFERNAL、InsPecT、Mrbayes、BEAST、Hpype

Environmental Science

MM5、WRF、REGCM3、CCSM3、ECHAM5、CAM3、HYCOM、POP、ROMS、LIS

Basic science

FPEG、Open CFD、Elmer

Visualization

ParaView、GMT

Computational Finance

QuantLib

Category

Self-development Software

Grid Middleware

SCE, Scgrid Portal

Basic Parallel

PSEPS、PMDFFT、DFT、ADG

Materials Science

Getstructure、MPI-PSSP

Bioinformatics

MPI_SiClone、Para_AltSplice、Para_MEME、Para_Weeder、P_InsPecT

Environmental Science

FGOALS、 RIEMS、CUACE/dust、GRAPES、IAP-AGCM、IAP-LICOM…

Computational Chemistry

GridMol、SCChem，Xian_CI 、CCSD-EOM、3D 、BDF、HONPAS

visualization

GrADs_Web、LURR_TimeView、LURR_SpaceView、GeoModel、GlobalVis

Earth Science

MPI_LURR