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In this exercise you will learn how to run your first calculation.
As mentioned in the lecture, you absolutely need
optionally you may want:
sftp:tcopt3.chem.uzh.chas the address in your file browser and you should be able to login and browser your home directory
emacsvia SSH. Please note: It is important that your editor supports Unix line endings. If in doubt, use one of the mentioned editors on the server, or an advanced plain text editor like Atom (plus the line-ending-selector-unix plugin) or Notepad++ on your local machine.
Use the instructions giving in the lecture/available via OLAT to login on the server
Since there are numerous applications with different and possibly conflicting requirements, the module system is used. This means that only basic commands are available until explicitly loaded.
To list all available modules:
$ module avail
$ module list
gives the list of loaded moules.
To load the CP2K module used in this course, use:
$ module load cp2k/r17408_2016_09_19
When you list the loaded modules again at this point (see command above), you will notice that the list has changed.
Now run the following command to verify that the CP2K executable is available:
$ cp2k.popt --help
Which should give you the output
cp2k.popt [-c|--check] [-e|--echo] [-h|--help] [--html-manual] [-i] <input_file> [-mpi-mapping|--mpi-mapping] <method> [-o] <output_file> [-r|-run] [--xml] starts the CP2K program, see <https://www.cp2k.org/> The easiest way is cp2k.popt <input_file> The following options can be used: -i <input_file> : provides an input file name, if it is the last argument, the -i flag is not needed -o <output_file> : provides an output file name [default: screen] These switches skip the simulation, unless [-r|-run] is specified: --check, -c : performs a syntax check of the <input_file> --echo, -e : echos the <input_file>, and make all defaults explicit The input is also checked, but only a failure is reported --help, -h : writes this message --html-manual : writes a HTML reference manual of the CP2K input in the current directory. The file index.html is a good starting point for browsing --license : prints the CP2K license --mpi-mapping : applies a given MPI reordering to CP2K --run, -r : forces a CP2K run regardless of other specified flags --version, -v : prints the CP2K version and the SVN revision number --xml : dumps the whole CP2K input structure as a XML file xml2htm generates a HTML manual from this XML file
Another program we need for visualization is VMD.
Load the respective module (since there is only one version available, the shorthand
vmd can be used when specifying the module to load) and start it using:
Two new windows named
VMD Main and
VMD 1.9.2 … Display should open on your local machine while the server shows:
Info) VMD for LINUXAMD64, version 1.9.2 (December 29, 2014) Info) http://www.ks.uiuc.edu/Research/vmd/ Info) Email questions and bug reports to email@example.com Info) Please include this reference in published work using VMD: Info) Humphrey, W., Dalke, A. and Schulten, K., `VMD - Visual Info) Molecular Dynamics', J. Molec. Graphics 1996, 14.1, 33-38. Info) ------------------------------------------------------------- Info) Multithreading available, 32 CPUs detected. Info) Free system memory: 256213MB (99%) Warning) Detected a mismatch between CUDA runtime and GPU driver Warning) Check to make sure that GPU drivers are up to date. Info) No CUDA accelerator devices available. Warning) Detected X11 'Composite' extension: if incorrect display occurs Warning) try disabling this X server option. Most OpenGL drivers Warning) disable stereoscopic display when 'Composite' is enabled. libGL error: failed to load driver: swrast libGL error: Try again with LIBGL_DEBUG=verbose for more details. Info) OpenGL renderer: GeForce GTX 760 (192-bit)/PCIe/SSE2 Info) Features: STENCIL MSAA(4) MDE MTX NPOT PP PS Info) GLSL rendering mode is NOT available. Info) Textures: 2-D (16384x16384), 3-D (2048x2048x2048), Multitexture (4) Info) Dynamically loaded 2 plugins in directory: Info) /sw/build/generic/app/vmd/vmd-1.9.2/lib/vmd/plugins/LINUXAMD64/molfile vmd >
If you only get the output on the server but not the 2 windows there is something wrong with your setup and you should check the lecture notes again. You can exit VMD by either closing the
VMD Main or by giving the
quit command at the
vmd > prompt:
vmd > quit