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--- exercises:2018_uzh_cmest:first_simulation_run [2018/09/17 12:52] – external edit 127.0.0.1
+++ exercises:2018_uzh_cmest:first_simulation_run [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 87: / Line 87: @@
 <code>
-$ cp2k.sopt -i energy.inp -o energy.out
+$ cp2k.popt -i energy.inp -o energy.out
 </code>
-<note tip>Alternatively you can run it using <code>$ cp2k.sopt -i energy.inp | tee energy.out</code> which will write the output simultaneously to a file ''energy.out'' and show it in the terminal.</note>
+<note tip>Alternatively you can run it using <code>$ cp2k.popt -i energy.inp | tee energy.out</code> which will write the output simultaneously to a file ''energy.out'' and show it in the terminal.</note>
 === 3. Step ===
@@ Line 160: / Line 160: @@
 <code>
-$ cp2k.sopt -i energy_dist2A.inp -o energy_dist2A.out
+$ cp2k.popt -i energy_dist2A.inp -o energy_dist2A.out
 </code>
@@ Line 278: / Line 278: @@
 for d in $(seq 2 0.1 4); do
   sed -e "s|4 0 0|${d} 0 0|" energy.inp > energy_${d}A.inp
-  cp2k.sopt -i energy_${d}A.inp -o energy_${d}A.out
+  cp2k.popt -i energy_${d}A.inp -o energy_${d}A.out
   awk '/Total FORCE_EVAL/ { print $9; }' energy_${d}A.out
 done
@@ Line 287: / Line 287: @@
   * ''sed -e "s|4 0 0|$d 0 0|" energy.inp'' looks for ''4 0 0'' in the file ''energy.inp'' (the original file from above) and replaces ''4 0 0'' by ''$d 0 0'' (that is: ''2.0'', ''2.1'', ''2.2'', ...)
   * ... and using ''> energy_${d}A.out'' we redirect the output of the ''sed'' command to new files ''energy_2.0A.out'', ''energy_2.1A.out'', etc.
-  * Then we run ''cp2k.sopt'' as shown before on those new input files and write the output to new output files as well
+  * Then we run ''cp2k.popt'' as shown before on those new input files and write the output to new output files as well
   * Using ''awk'' we extract the energy from the output file