exercises:2016_uzh_cmest:login
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Table of Contents
Your first simulation
In this exercise you will learn how to run your first calculation.
Part I: Login
As mentioned in the lecture, you absolutely need
- a X11-Server:
- a terminal emulator:
- on Linux: this can be one of Konsole, Gnome Terminal, Terminal, XTerm, …
- on Mac OS X/OSX/macOS Sierra: use the X-Windows terminal from XQuartz
- on Windows: use Putty
optionally you may want:
- a file transfer tool to copy files from/to the server
- a plain text editor to edit input files if you are uncomfortable with using
nano
,vim
oremacs
via SSH
Change the password of your account after your first login using:
$ passwd
Part II: Loading and running a program
Module loading
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
while using
$ 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 now list the loaded modules again, you will see that the list changed.
Run the following command to verify that the CP2K executable is now 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
The module loading is not persistent. You have to reload the modules every time you log back in.
Running a simulation using CP2K
exercises/2016_uzh_cmest/login.1474449569.txt.gz · Last modified: 2020/08/21 10:15 (external edit)