exercises:2020_uzh_acpc2:installation
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exercises:2020_uzh_acpc2:installation [2020/04/07 08:05] – jglan | exercises:2020_uzh_acpc2:installation [2020/04/07 09:22] – jglan | ||
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< | < | ||
- | $ module load cp2k/r18057_2017_09_18 | + | $ module load cp2k/6.1-gcc-7.3.1-d43qc6l |
</ | </ | ||
Line 28: | Line 28: | ||
- | Now run the following command to verify that the CP2K executable is available: | + | you can run cp2k from any directory. To do this enter |
< | < | ||
- | $ cp2k.sopt --help | + | cp2k.popt --help |
</ | </ | ||
Line 70: | Line 69: | ||
</ | </ | ||
- | you can run cp2k from any directory. | + | Now, make a new directory, for instance called '' |
- | < | + | |
- | cp2k.sopt --help | + | |
- | </ | + | |
- | + | ||
- | Which should give you the output | + | |
+ | To download the file and extract the zip: | ||
< | < | ||
- | cp2k.sopt [-c|--check] [-e|--echo] [-h|--help] [--html-manual] | + | wget https:// |
- | [-i] < | + | |
- | | + | |
- | [-o] < | + | |
- | | + | |
- | | + | mv exercises:2019_uzh_acpc2: |
- | The easiest way is cp2k.sopt < | + | unzip argon.zip |
- | The following options can be used: | + | </ |
- | -i <input_file> : provides an input file name, if it is the last | + | <code> |
- | | + | cp2k.popt |
- | | + | |
- | + | ||
- | These switches skip the simulation, unless [-r|-run] is specified: | + | |
- | + | ||
- | --check, -c : performs a syntax check of the < | + | |
- | --echo, -e : echos the < | + | |
- | The input is also checked, but only a failure is reported | + | |
- | --help, -h : writes this message | + | |
- | --html-manual | + | |
- | in the current directory. The file index.html is a good | + | |
- | starting point for browsing | + | |
- | --license | + | |
- | --mpi-mapping | + | |
- | --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 | + | |
</ | </ | ||
- | Now, make a new directory, for instance | + | To run cp2k with MPI, for instance |
< | < | ||
- | cp2k.sopt -i argon.inp -o out_ex0.out | + | mpirun -n 2 cp2k.popt -i argon.inp -o out_ex0.out |
</ | </ | ||
+ | |||
You just ran a short Molecular Dynamics trajectory of liquid argon. | You just ran a short Molecular Dynamics trajectory of liquid argon. | ||
exercises/2020_uzh_acpc2/installation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1