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--- exercises:2016_uzh_cmest:first_simulation_run [2016/09/21 11:12] – [Part I: Login] tmueller
+++ exercises:2016_uzh_cmest:login [2016/09/22 09:08] – [Make module loading persistent] tmueller
@@ Line 1: / Line 1: @@
-====== Your first simulation ======
+====== First Login ======
-In this exercise you will learn how to run your first calculation.
+In this exercise you will learn how to login and run commands on our infrastructure.
 ===== Part I: Login =====
@@ Line 64: / Line 64: @@
 <code>
-$ cp2k.popt --help
+$ cp2k.sopt --help
 </code>
@@ Line 70: / Line 70: @@
 <code>
- cp2k.popt [-c|--check] [-e|--echo] [-h|--help] [--html-manual]
+ cp2k.sopt [-c|--check] [-e|--echo] [-h|--help] [--html-manual]
            [-i] <input_file>
            [-mpi-mapping|--mpi-mapping] <method>
@@ Line 78: / Line 78: @@
  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 149: / Line 149: @@
+===== Part III: Advanced account configuration =====
+==== Make module loading persistent ====
+Upon login, the shell (''bash'' in our case) executes a number of files if they exist. One of them is the ''.bashrc''. To prepare it for management using the the ''module'' command, simply execute the following **once**:
+<code>
+$ echo 'module load ' >> ~/.bashrc
+</code>
+after that you can add and remove modules to be loaded at startup using ''module initadd'' or ''module initrm''.
+To add ''vmd'' and ''cp2k'', run for example:
+<code>
+$ module initadd vmd
+$ module initadd cp2k/r17408_2016_09_19
+</code>
+to remove ''vmd'' again from the list of modules to load:
+<code>
+$ module initrm vmd
+</code>
+Alternatively you can of course simply edit ''.bashrc'' using your favorite editor and add a line like ''module load vmd cp2k/r17408_2016_09_19'' by yourself.