true total timesteps

lab-cosmo · Nov 13, 2024 · 4f4d906 · 4f4d906
1 parent 2630674
commit 4f4d906
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Showing 6 changed files with 9 additions and 7 deletions.
diff --git a/examples/mts-rpc/data/h2o_md.xml b/examples/mts-rpc/data/h2o_md.xml
@@ -4,7 +4,7 @@
     <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
     <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
   </output>
-  <total_steps> 2000 </total_steps>
+  <total_steps> 10000 </total_steps>
   <ffsocket mode='unix' name='qtip4pf' pbc='false'>
       <address>qtip4pf-md</address>
   </ffsocket>  

diff --git a/examples/mts-rpc/data/h2o_mts.xml b/examples/mts-rpc/data/h2o_mts.xml
@@ -4,7 +4,7 @@
     <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
     <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
   </output>
-  <total_steps> 2000 </total_steps>
+  <total_steps> 2500 </total_steps>
   <ffsocket mode='unix' name='qtip4pf' pbc='false'>
       <address>qtip4pf-mts-full</address>
   </ffsocket>

diff --git a/examples/mts-rpc/data/h2o_pimd.xml b/examples/mts-rpc/data/h2o_pimd.xml
@@ -4,7 +4,7 @@
     <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
     <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
   </output>
-  <total_steps> 2000 </total_steps>
+  <total_steps> 10000 </total_steps>
   <ffsocket mode='unix' name='qtip4pf' pbc='false'>
       <address>qtip4pf</address>
   </ffsocket>

diff --git a/examples/mts-rpc/data/h2o_rpc-mts.xml b/examples/mts-rpc/data/h2o_rpc-mts.xml
@@ -4,7 +4,7 @@
     <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
     <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
   </output>
-  <total_steps> 2000 </total_steps>
+  <total_steps> 5000 </total_steps>
   <ffsocket mode='unix' name='qtip4pf' pbc='false'>
       <address>qtip4pf-full</address>
   </ffsocket>

diff --git a/examples/mts-rpc/data/h2o_rpc.xml b/examples/mts-rpc/data/h2o_rpc.xml
@@ -4,7 +4,7 @@
     <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
     <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
   </output>
-  <total_steps> 2000 </total_steps>
+  <total_steps> 10000 </total_steps>
   <ffsocket mode='unix' name='qtip4pf' pbc='false'>
       <address>qtip4pf-full</address>
   </ffsocket>

diff --git a/examples/mts-rpc/mts-rpc.py b/examples/mts-rpc/mts-rpc.py
@@ -2,7 +2,7 @@
 Multiple time stepping and ring-polymer contraction
 ===================================================
 
-:Authors: Michele Ceriotti `@ceriottm <https://github.com/ceriottm>` and
+:Authors: Michele Ceriotti `@ceriottm <https://github.com/ceriottm>`_ and
            Davide Tisi `@DavideTisi <https://github.com/DavideTisi>`_
 
 This notebook provides an introduction to two closely-related techniques,
@@ -623,7 +623,9 @@ def autocorrelate(x, xbar=None, normalize=True):
 
 # loads structures, discarding unused atom properties
 warnings.filterwarnings("ignore", ".*residuenumbers array.*")
-pi_frames = [pimdmooc.read_ipi_xyz("rpc-mts.pos_" + str(i) + ".xyz") for i in range(8)]
+pi_frames = [
+    pimdmooc.read_trajectory("rpc-mts.pos_" + str(i) + ".xyz") for i in range(8)
+]
 frames = []
 for idx_f in range(len(pi_frames[0])):
     f = pi_frames[0][idx_f]