Packages and Compilers installed on Santaka
Compilers
We have compilers from vendors Intel, and Portland Group installed on Santaka. 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. mpich compiled with intel 9.1 compilers would be located under /usr/local/packages/mpich-1.2.7_intel9.1.
Setting up your path, etc.
Let's say you want to use the Intel 9.1 Fortran compiler. The softenv
entry in the table below is '+intel-fc-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.
Step 2: Type the command
addenv +intel-fc-9.1
You will then see an appropriate list of commands to
setup your environment to use that package. You can
append this output to your .cshrc or .bashrc.
| application |
|---|
| Name | version | softenv | docs | description |
|---|
| Gaussian | 03 | +gaussian-03 | [docs] |
Gaussian predicts energies, molecular structures, etc. starting
from basic laws of quantum mechanics.
|
| compiler |
|---|
| Name | version | softenv | docs | description |
|---|
| GNU Compilers | 3.4.3 | +gnu-3.4.3 | [docs] | Free compilers from GNU. |
| 4.0.0 | +gnu-4.0.0 | Free compilers from GNU.
This version includes gfortran, a fortran 95 compiler.
|
| Intel C/C++ Compilers | 9.0 | +intel-cc-9.0 | [docs] | The 9.0 C compiler from Intel |
| 9.1 | +intel-cc-9.1 | The 9.1 C compiler from Intel |
| Intel Fortran Compiler | 9.0 | +intel-fc-9.0 | [docs] | The 9.0 fortran compiler from Intel |
| 9.1 | +intel-fc-9.1 | The 9.1 fortran compiler from Intel |
| Portland Group Compilers | 6.1 | +portland-6.1 | [docs] | The Portland Group Compilers |
| library |
|---|
| Name | version | softenv | docs | description |
|---|
| HDF5 | 1.6.4-intel9.0 | +hdf5-1.6.4-intel9.0 | [docs] |
Hierarchical Data Format is software for converting,
visualizing, and storing data in a portable way.
|
| Intel Math Kernel Library | 6.1 | +mkl-6.1 | [web] | Highly optimized thread-safe math routines for
high performance computing. |
| Mpich | 1.2.7-intel9.0 | +mpich-1.2.7-intel9.0 | [cct docs] [source] | Mpich is an implementation of MPI |
| 1.2.7-gnu | +mpich-1.2.7-gnu |
| 1.2.7-intel9.1 | +mpich-1.2.7-intel9.1 |
| ScaLAPACK | 1.7-gnu3.2.3 | +scalapack-1.7-gnu3.2.3 | [docs] |
Parallel Dense Linear Algebra library
Package configure options:
SLmake.inc and BLACS/Bmake.inc
|
| 1.7-intel9.0 | +scalapack-1.7-intel9.0 |
