OSC is refreshing the software stack for Owens and Ruby on September 4, 2018. This will be done by a rolling reboot. During the software refresh, some default versions are updated to be more up-to-date. Information about the old and new default versions, as well as all available versions of each software package will be included on the corresponding OSC software webpage. See https://www.osc.edu/supercomputing/software-list.
Summary of Changes
- New versions of the compilers and MPI have been installed and will become the defaults. Libraries will be rebuilt with the new default compilers and MPI. The newest stable version of each library will be used in most cases.
- For software applications, the latest installed version will become the default in most cases, but the current default version will be kept and can be requested explicitly. New versions of some applications will be installed (which is done by request).
Impact on User-Built Software
If you compile and link your own software you need to be particularly aware of the changes in the default modules. You will probably need to either rebuild your software or explicitly load the compiler and MPI modules that you built your code with before you run the code.
module load modules/au2016 . This environment was the default environment at login on Owens and Ruby until 9/4/2018. If your code is built with compilers other than Intel compiler, you can explicitly load the old default module using the command module load name/version . Please refer to Compilers/MPI or the corresponding OSC software webpage (See https://www.osc.edu/supercomputing/software-list) for more information.Details
Compilers/MPI
The following table gives details about the default versions for compilers and MPI implementations . The versions refer to actual module names, except where otherwise noted. Intel 17.0.7 and gnu 4.8.5 is also available with mvapich2 2.3.
| Software | Old default | new default | notes |
|---|---|---|---|
| intel | 16.0.3 | 18.0.3 | |
| gnu | 4.8.4 | 7.3.0 | Module default is not system default |
| pgi | 16.5.0 | 18.4 | |
| mvapich2 | 2.2 | 2.3 | ***compiler-dependent |
| intelmpi | 5.1.3 | 2018.3 | Intel compiler only |
| openmpi | 1.10-hpcx | 3.1.0-hpcx | Owens only |
Libraries
The following libraries will be rebuilt for the new default compiler/mvapich2 versions and also for gnu/4.8.5 and intel/17.0.7 with the new version of mvapich2 2.3.
| software | old default | new default | notes |
|---|---|---|---|
| boost | 1.63.0 | 1.67.0 | Intel and gnu compilers only, no mpi |
| fftw3 | 3.3.5 | 3.3.8 | |
| hdf5 | 1.8.17 | 1.10.2 | serial & parallel |
| metis | 5.1.0 | 5.1.0 | |
| mkl | 11.3.3 | 2018.0.3 | Interfaces not built. Contact oschelp@osc.edu if you need them. |
| netcdf | 4.3.3.1 | 4.6.1 | serial & parallel, with Fortran & C++ interfaces |
| parmetis | 4.0.3 | 4.0.3 | |
| scalapack | 2.0.2 | 2.0.2 | |
| ncarg | 6.3.0 | 6.5.0 | Intel and gnu compilers only. Ownes only. |
Applications
The following table gives details about the upcoming changes to software applications. All software names and version numbers refer to actual module names.
| Software | Old default | New default | Notes |
|---|---|---|---|
| cmake | 3.7.2 | 3.11.4 | |
| python | 3.6 | 3.6-conda5.2 | 2.7-conda5.2 is also available. |
| git | 1.9.4 | 2.18.0 | |
| cuda | 8.0.44 | 9.2.88 | |
| R | 3.2.0 | 3.5.0 | Owens only |
| arm-ddt | 7.0 | 18.2.1 | |
| arm-map | 7.0 | 18.2.1 | |
| arm-pr | 7.0 | 18.2.1 | |
| virtualgl | 2.5 | 2.5.2 | |
| darshan | 3.1.2 | 3.1.6 | Owens only |
| siesta | 4.0 | 4.0.2 | Owens only |
| siesta-par | 4.0 | 4.0.2 | Owens only |
| lammps | 14May16 | ||
| gromacs | 5.1.2 | 2018.2 | Owens only |
| namd | 2.12 | ||
| amber | 16 | ||
| paraview | 4.4.0 | 5.5.2 | |
| qchem | 4.4.1 | 5.1.1 | |
| schrodinger | 16 | 2018.3 | Owens only |
| abaqus | 2016 | 2018 | Owens only |
| turbomole | 7.1 | 7.2.1 | Owens only |
| ansys | 17.2 | 19.1 | Owens only |
| comsol | 52a | 53a | Owens only |
| starccm | 11.06.011 | 13.02.011 | Owens only |
| turbovnc | 2.1.1 | 2.1.90 | |
| matlab | r2016b | r2018a | |
| gaussian | g09e01 | g16a03 | |
| nwchem | 6.6 | 6.8 | Owens only |
| turbovnc | 2.1.1 | 2.1.90 |
