A few tweaks to the tests

lab-cosmo · Oct 17, 2023 · ddf4c8f · ddf4c8f
1 parent cd8609e
commit ddf4c8f
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Showing 3 changed files with 2,919 additions and 8 deletions.
diff --git a/...ples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml b/...ples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml
@@ -1,13 +1,13 @@
-<simulation>
+<simulation verbosity="medium">
   <output prefix="simulation">
-    <properties stride="1" filename="out"> [ step, time{picosecond}, conserved , cell_abcABC, volume, virial_md ] </properties>
+    <properties stride="2" filename="out"> [ step, time{picosecond}, conserved , cell_abcABC, volume, virial_md ] </properties>
     <trajectory stride="10" filename="xc" format="pdb" cell_units="angstrom"> x_centroid{angstrom}</trajectory>
     <checkpoint stride="2000"/>
   </output>
-  <total_steps> 100</total_steps>
+  <total_steps> 200</total_steps>
   <prng><seed>31415</seed></prng>
   <ffsocket name="lammps" mode="unix">
-    <address>lammps_ice</address>
+      <address>lammps_ice</address> <latency> 1e-3 </latency>
   </ffsocket>
   <system>
     <initialize nbeads="1">
@@ -30,7 +30,7 @@
           <hfix> [ offdiagonal ] </hfix>          
           </barostat>
           <thermostat mode="langevin">
-          <tau units="femtosecond"> 100 </tau>
+               <tau units="femtosecond"> 100 </tau>
           </thermostat>
           <timestep units="femtosecond"> 0.25 </timestep>
         </dynamics>

diff --git a/...ures/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/simulation.restart b/...ures/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/simulation.restart
@@ -1,4 +1,4 @@
-<simulation>
+<simulation verbosity='medium'>
    <prng>
       <seed>31415</seed>
       <state shape='(624)'>
@@ -131,16 +131,17 @@
       <set_pos>416</set_pos>
    </prng>
    <output prefix='simulation'>
-      <properties shape='(6)'>
+      <properties shape='(6)' stride='2'>
        [ step, time{picosecond}, conserved, cell_abcABC, volume, 
          virial_md ]
       </properties>
       <trajectory filename='xc' stride='10' format='pdb' cell_units='angstrom'>x_centroid{angstrom}</trajectory>
       <checkpoint stride='2000'>1</checkpoint>
    </output>
-   <total_steps>100</total_steps>
+   <total_steps>200</total_steps>
    <ffsocket mode='unix' name='lammps'>
       <address>lammps_ice</address>
+      <latency>  1.00000000e-03</latency>
    </ffsocket>
    <system>
       <forces>