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--- exercises:2020_uzh_acpc2:installation [2020/04/07 08:10] – [Module loading] jglan
+++ exercises:2020_uzh_acpc2:installation [2020/04/07 09:22] – jglan
@@ 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
 <code>
-$ cp2k.popt --help
+cp2k.popt --help
 </code>
@@ Line 45: / Line 44: @@
  starts the CP2K program, see <https://www.cp2k.org/>
- The easiest way is cp2k.popt <input_file>
+ The easiest way is cp2k.sopt <input_file>
  The following options can be used:
@@ Line 70: / Line 69: @@
 </code>
-you can run cp2k from any directory. To do this enter
+Now, make a new directory, for instance called ''exercise0''. Download and extract the file {{ :exercises:2019_uzh_acpc2:argon.zip |argon.inp}} into this directory and run cp2k by typing
-<code>
-cp2k.popt --help
-</code>
-Which should give you the output
+To download the file and extract the zip:
 <code>
- cp2k.sopt [-c|--check] [-e|--echo] [-h|--help] [--html-manual]
+wget https://www.cp2k.org/_media/exercises:2019_uzh_acpc2:argon.zip
-           [-i] <input_file>
-           [-mpi-mapping|--mpi-mapping] <method>
-           [-o] <output_file>
-           [-r|-run] [--xml]
- starts the CP2K program, see <https://www.cp2k.org/>
+mv exercises:2019_uzh_acpc2:argon.zip argon.zip
- The easiest way is cp2k.sopt <input_file>
+unzip argon.zip
- The following options can be used:
+</code>
-  -i <input_file>   : provides an input file name, if it is the last
+<code>
-                      argument, the -i flag is not needed
+cp2k.popt -i argon.inp -o out_ex0.out
-  -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
 </code>
-Now, make a new directory, for instance called ''exercise0''. Download and extract the file {{argon.zip|}} into this directory and run cp2k by typing
+To run cp2k with MPI, for instance with 2 CPU, one can use
 <code>
-cp2k.sopt -i argon.inp -o out_ex0.out
+mpirun -n 2 cp2k.popt -i argon.inp -o out_ex0.out
 </code>
 You just ran a short Molecular Dynamics trajectory of liquid argon.