Changeset d40189 for doc/userguide/userguide.xml

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

61cc0f

Parents:

cbbb6a

git-author:

Frederik Heber <frederik.heber@…> (04/28/19 22:01:20)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

OutputTemperature -> OutputEnergies, SaveTemperature -> SaveEnergies.

• added force and momentum calculation.
• TESTS: adapted test.ekin test file and integration/MolecularDynamics tests.
• DOCU: Adapted userguide for changed action.

File:

• doc/userguide/userguide.xml (modified) (1 diff)

doc/userguide/userguide.xml

@@ -2595 +2595 @@
           <para>Note that each atom has its own tracjectory storage and manages it in a clever way. That&apos;s why subsets of atoms may be time-integrated, while the other atoms will not get taken over on the time axis. They simply remain frozen during the integration.</para>
         </section>
-        <section xml:id="dynamics.save-temperature">
-          <title xml:id="dynamics.save-temperature.title">Save the temperature information</title>
+        <section xml:id="dynamics.save-energies">
+          <title xml:id="dynamics.save-energies.title">Save the temperature information</title>
           <para>For each present time step the temperature (i.e. the average velocity
-    per atom multiplied with its mass) will be stored to a file.</para>
-          <programlisting> ... --save-temperature temperature.dat</programlisting>
+    per atom multiplied with its mass), momentum and force will be stored to a file.</para>
+          <programlisting> ... --save-energies temperature.dat</programlisting>
           <para>That is <emphasis role="italic">temperature.dat</emphasis> contains two columns: the first contains the time step and the second column contains the temperature of the system in atomic units.</para>
         </section>