Packages and Compilers installed on Tezpur
Compilers
We have compilers from several vendors Intel, Portland Group installed on Tezpur. Although in some cases multiple versions of a single vendor's compiler are available, our compiler of choice would be the latest stable release from that vendor.
Packages (libraries, applications, etc.)
For users' convenience several of our libraries (MPICH, HDF5, etc.) have been compiled with several compilers. The naming convention used is to append an appropriate suffix to the version string, e.g. mvapich compiled with intel 9.1 compilers would be located under /usr/local/packages/mvapich-0.98-intel9.1.
Setting up your path, etc.
Let's say you want to use the intel C/C++ compiler. The softenv
entry in the table below is '+intel-cc-9.1'. Here are the steps you
follow.
Step 1: Add /usr/local/packages/softenv-1.4.2/bin to
your PATH variable and export it. Ideally you would do this
in your .cshrc or .bashrc. Using the softenv command, a user may view the list of available packages.
Step 2: To utilize the intel C/C++ compiler, you need to add +intel-cc-9.1 to the .soft file in your home directory.
To update the environment when modifying this file, one simply uses the resoft command
resoft
or log out and login again.
| application |
|---|
| Name | version | softenv | docs | description |
|---|
| Apache Ant | 1.6.5. | +apache-ant-1.6.5 | [docs] | A portable compilation utility written in java. |
| CPMD | 3.11.1. | +cpmd-3.11.1 | [docs] | A parallelized plane wave/pseudopotential implementation of Density Functional Theory. |
| Gaussian | 03. | +gaussian-03 | [docs] | Gaussian predicts energies, molecular structures, etc. starting from basic laws of quantum mechanics. |
| Gnuplot | 4.2.0-gcc3.4.6. | +gnuplot-4.2.0-gcc3.4.6 | [docs] | A portable command-line driven interactive data and plotting utility. |
| NAMD | 2.6_Linux-i686-TCP. | +NAMD_2.6_Linux-i686-TCP | [docs] | A computational biochemistry package. |
| 2.6_Linux-i686. | +NAMD_2.6_Linux-i686 |
| TAU | 2.16-gcc3.4.6. | +tau-2.16-gcc3.4.6 | [docs] | A portable profiling and tracing toolkit for performance analysis of parallel programs written in Fortran, C, C++, Java, Python. |
| compiler |
|---|
| Name | version | softenv | docs | description |
|---|
| GNU Compilers | 4.2.0. | +gnu-4.2.0 | [docs] | Free compilers from GNU. |
| Intel C/C++ Compiler | 9.1. | +intel-cc-9.1 | [docs] | The compilers for C/C++ from Intel. |
| Intel Compilers | Latest. | @intel-compilers | | A pointer to the latest installed intel compilers. |
| Intel Fortran Compilers | 9.1. | +intel-fc-9.1 | [docs] | The Fortran compilers from Intel. |
| Java 2 SDK | 1.4.2_12. | +j2sdk1.4.2_12 | [docs] | The Java 2 Software Development Kit contains the compiler and virtual machine runtime for java. |
| The Portland Group Compilers | 6.0. | +portland-6.0 | [docs] | Portland Group's high-performance compilers and tools. |
| 6.1. | +portland-6.1 |
| library |
|---|
| Name | version | softenv | docs | description |
|---|
| Atlas | gcc3.4.6. | +atlas | [docs] | Automatically Tuned Linear Algebra Software |
| BLACS | 1.1-gnu. | +blacs-mvapich-gnu | [docs] | Basic Linear Algebra Communication Subprograms |
| 1.1-intel9.1. | +blacs-mvapich2-intel9.1 |
| GSL | 1.9-gcc. | +gsl-1.9-gcc | [docs] | The GNU Scientific Library. |
| 1.9-intel9.1. | +gsl-1.9-intel9.1 |
| HDF5 | 1.6.5_gnu. | +hdf5-1.6.5_gnu | [docs] | Hierarchical Data Format is software for converting, visualizing, and storing data in a portable way. |
| 1.6.5_intel9.1. | +hdf5-1.6.5_intel9.1 |
| Intel Math Kernel Library | 9.0 | +mkl-9.0 | [docs] | Highly optimized thread-safe math routines for high performance computing. |
| Latest. | +intel-mkl | A pointer to the latest version. |
| LAPACK | 3.1.1-g77. | +lapack-3.1.1-g77 | [docs] | Linear Algebra PACKage |
| 3.1.1-intel9.1. | +lapack-3.1.1-intel9.1 |
| Mvapich | 0.98-gcc. | +mvapich-0.98-gcc | [docs] | Mvapich is a free, portable implementation of the message passing libraries. |
| 0.98-intel9.1. | +mvapich-0.98-intel9.1 |
| 0.98-pgi6.1. | +mvapich-0.98-pgi6.1 |
| LATEST | +mvapich |
| Mvapich2 | 0.98-gcc. | +mvapich2-0.98-gcc | [docs] | Mvapich2 is a free, portable implementation of the message passing libraries. |
| 0.98-intel9.1. | +mvapich2-0.98-intel9.1 |
| 0.98-pgi6.1. | +mvapich2-0.98-pgi6.1 |
| NWChem | 5.0. | +nwchem-5.0 | [docs] | A computational chemistry package. |
| NetCDF | 3.5.1-gnu. | +netcdf-3.6.2-pgi | [docs] | NetCDF stands for Network Common Data Form and is an interface/implementation of a library for storing data. |
| 3.6.2. | +netcdf-3.6.2-intel.9.1 |
| Open Babel | 2.1.0-gcc3.4.6. | +openbabel-2.1.0-gcc3.4.6 | [docs] | Openbabl is a continuation of the 'babel' program used to convert file formats used by chemists. |
| PETSc | 2.2.1-gnu-mvapich. | +petsc-2.2.1-gnu-mvapich | [docs] | PETSc is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations. |
| 2.3.3-gnu-mvapich. | +petsc-2.3.3-gnu-mvapich |
| 2.3.3-gnu-openmp. | +petsc-2.3.3-gnu-openmp |
| 2.3.3-intel9.1-mvapich. | +petsc-2.3.3-intel9.1-mvapich |
| ScaLAPACK | 1.8-gnu. | +scalapack-mvapich2-gnu | [docs] | The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines redesigned for distributed memory MIMD parallel computers |
| 1.8-intel9.1. | +scalapack-mvapich-intel9.1 |
