From d605cfcb78e84ab605dca2021028f29553d4a54a Mon Sep 17 00:00:00 2001
From: Davide Tisi <davide.tisi93@gmail.com>
Date: Sun, 1 Dec 2024 00:53:46 +0100
Subject: [PATCH] An example for RPC+MTS dynamics in i-PI

Adapted from https://github.com/i-pi/piqm2023-tutorial/tree/main/02-rpc_mts

---------

Co-authored-by: Michele Ceriotti <michele.ceriotti@epfl.ch>
Co-authored-by: Michele Ceriotti <michele.ceriotti@gmail.com>
---
 docs/src/software/chemiscope.sec            |   1 +
 docs/src/software/i-pi.sec                  |   1 +
 docs/src/topics/nqes.sec                    |   1 +
 docs/src/topics/sampling.sec                |   1 +
 examples/pi-mts-rpc/README.rst              |  30 +
 examples/pi-mts-rpc/data/h2o_md.xml         |  31 +
 examples/pi-mts-rpc/data/h2o_mts.xml        |  40 ++
 examples/pi-mts-rpc/data/h2o_pimd.xml       | 182 +++++
 examples/pi-mts-rpc/data/h2o_rpc-mts.xml    | 194 ++++++
 examples/pi-mts-rpc/data/h2o_rpc.xml        | 190 ++++++
 examples/pi-mts-rpc/data/water_32.pdb       |  98 +++
 examples/pi-mts-rpc/environment.yml         |  14 +
 examples/pi-mts-rpc/mts-rpc.py              | 717 ++++++++++++++++++++
 examples/pi-mts-rpc/pimd-mts-integrator.png | Bin 0 -> 45118 bytes
 examples/pi-mts-rpc/pimd-mts-pots.png       | Bin 0 -> 44000 bytes
 examples/pi-mts-rpc/pimd-mts-rpc copy.png   | Bin 0 -> 35677 bytes
 examples/pi-mts-rpc/pimd-mts-rpc.png        | Bin 0 -> 35677 bytes
 examples/pi-mts-rpc/rpc-4.png               | Bin 0 -> 24298 bytes
 18 files changed, 1500 insertions(+)
 create mode 100644 examples/pi-mts-rpc/README.rst
 create mode 100644 examples/pi-mts-rpc/data/h2o_md.xml
 create mode 100644 examples/pi-mts-rpc/data/h2o_mts.xml
 create mode 100644 examples/pi-mts-rpc/data/h2o_pimd.xml
 create mode 100644 examples/pi-mts-rpc/data/h2o_rpc-mts.xml
 create mode 100644 examples/pi-mts-rpc/data/h2o_rpc.xml
 create mode 100644 examples/pi-mts-rpc/data/water_32.pdb
 create mode 100644 examples/pi-mts-rpc/environment.yml
 create mode 100644 examples/pi-mts-rpc/mts-rpc.py
 create mode 100644 examples/pi-mts-rpc/pimd-mts-integrator.png
 create mode 100644 examples/pi-mts-rpc/pimd-mts-pots.png
 create mode 100644 examples/pi-mts-rpc/pimd-mts-rpc copy.png
 create mode 100644 examples/pi-mts-rpc/pimd-mts-rpc.png
 create mode 100644 examples/pi-mts-rpc/rpc-4.png

diff --git a/docs/src/software/chemiscope.sec b/docs/src/software/chemiscope.sec
index 8ded4143..0726bfbd 100644
--- a/docs/src/software/chemiscope.sec
+++ b/docs/src/software/chemiscope.sec
@@ -17,3 +17,4 @@ repository <https://github.com/lab-cosmo/chemiscope>`_.
 - examples/pi-metad/pi-metad
 - examples/path-integrals/path-integrals
 - examples/thermostats/thermostats
+- examples/pi-mts-rpc/mts-rpc
diff --git a/docs/src/software/i-pi.sec b/docs/src/software/i-pi.sec
index 10c69f63..1ff3be9b 100644
--- a/docs/src/software/i-pi.sec
+++ b/docs/src/software/i-pi.sec
@@ -12,3 +12,4 @@ it on the `ipi-code website <http://ipi-code.org>`_, the `documentation pages
 - examples/path-integrals/path-integrals
 - examples/pi-metad/pi-metad
 - examples/heat-capacity/heat-capacity
+- examples/pi-mts-rpc/mts-rpc
diff --git a/docs/src/topics/nqes.sec b/docs/src/topics/nqes.sec
index e4dc826e..4bf7be1e 100644
--- a/docs/src/topics/nqes.sec
+++ b/docs/src/topics/nqes.sec
@@ -9,3 +9,4 @@ statistical sampling to compute accurate statistical and dynamical properties.
 - examples/path-integrals/path-integrals
 - examples/pi-metad/pi-metad
 - examples/heat-capacity/heat-capacity
+- examples/pi-mts-rpc/mts-rpc
diff --git a/docs/src/topics/sampling.sec b/docs/src/topics/sampling.sec
index 8c20d470..6364ce25 100644
--- a/docs/src/topics/sampling.sec
+++ b/docs/src/topics/sampling.sec
@@ -10,3 +10,4 @@ set of configurations of an atomistic system.
 - examples/pi-metad/pi-metad
 - examples/batch-cp2k/reference-trajectory
 - examples/heat-capacity/heat-capacity
+- examples/pi-mts-rpc/mts-rpc
diff --git a/examples/pi-mts-rpc/README.rst b/examples/pi-mts-rpc/README.rst
new file mode 100644
index 00000000..350d9e90
--- /dev/null
+++ b/examples/pi-mts-rpc/README.rst
@@ -0,0 +1,30 @@
+Multiple time stepping and ring-polymer contraction
+===================================================
+
+This notebook provides an introduction to two closely-related techniques,
+that are geared towards reducing the cost of calculations by separating
+slowly-varying (and computationally-expensive) components of the potential
+energy from the fast-varying (and hopefully cheaper) ones.
+
+The first is named `multiple time stepping`, and is a well-established technique
+to avoid evaluating the slowly-varying components at every time step of a MD simulation.
+It was first introduced in `LAMMPS <https://lammps.org>`_.
+`M. Tuckerman, B. J. Berne, and G. J. Martyna, JCP 97(3), 1990 (1992) <https://doi.org/10.1063/1.463137>`_
+and can be applied to classical simulations,
+typically to avoid the evaluation of long-range electrostatics in classical potentials. 
+
+The second is named `ring polymer contraction`, first introduced in 
+`T. E. Markland and D. E. Manolopoulos, JCP 129(2), 024105 (2008) <https://doi.org/10.1063/1.2953308>`_
+can be seen as performing a similar simplification `in imaginary time`,
+evaluating the expensive part of the potential on a smaller number of PI replicas. 
+
+The techniques can be combined, which reduces even further the computational effort.
+This dual approach, which was introduced in
+`V. Kapil, J. VandeVondele, and M. Ceriotti, JCP 144(5), 054111 (2016) <(https://doi.org/10.1063/1.4941091>`_
+and `O. Marsalek and T. E. Markland, JCP 144(5), (2016) <https://doi.org/10.1063/1.4941093>`_,
+is the one that we will discuss here, allowing us to showcase two advanced features of i-PI.
+It is worth stressing that MTS and/or RPC can be used very conveniently together with
+machine-learning potentials
+(see e.g. `V. Kapil, J. Behler, and M. Ceriotti, JCP 145(23), 234103 (2016 <https://doi.org/10.1063/1.4971438>`_ 
+for an early application). 
+
diff --git a/examples/pi-mts-rpc/data/h2o_md.xml b/examples/pi-mts-rpc/data/h2o_md.xml
new file mode 100644
index 00000000..a4398f19
--- /dev/null
+++ b/examples/pi-mts-rpc/data/h2o_md.xml
@@ -0,0 +1,31 @@
+<simulation verbosity='medium'>
+  <output prefix='md'>
+    <properties filename='out' stride='4'> [step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, potential{electronvolt}, kinetic_md{electronvolt}, pressure_md{megapascal} ] </properties>
+    <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
+    <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
+  </output>
+  <total_steps> 10000 </total_steps>
+  <ffsocket mode='unix' name='qtip4pf' pbc='false'>
+      <address>qtip4pf-md</address>
+  </ffsocket>  
+  <system>
+    <initialize nbeads='1'>
+      <file mode='pdb' units='angstrom'> data/water_32.pdb </file>
+      <velocities mode='thermal' units='kelvin'> 300 </velocities>
+    </initialize>
+    <forces>
+      <force forcefield='qtip4pf'></force>
+    </forces>
+    <ensemble>
+      <temperature units='kelvin'> 300 </temperature>
+    </ensemble>
+    <motion mode='dynamics'>
+      <dynamics mode='nvt'>
+          <timestep units='femtosecond'> 0.5 </timestep>
+          <thermostat mode="svr">
+             <tau units="femtosecond"> 400 </tau>
+          </thermostat>
+      </dynamics>
+    </motion>
+  </system>
+</simulation>
diff --git a/examples/pi-mts-rpc/data/h2o_mts.xml b/examples/pi-mts-rpc/data/h2o_mts.xml
new file mode 100644
index 00000000..45231cc7
--- /dev/null
+++ b/examples/pi-mts-rpc/data/h2o_mts.xml
@@ -0,0 +1,40 @@
+<simulation verbosity='medium'>
+  <output prefix='mts'>
+    <properties filename='out' stride='1'> [step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, potential{electronvolt}, kinetic_md{electronvolt}, pressure_md{megapascal}, pot_component{electronvolt}(0), pot_component{electronvolt}(1) ] </properties>
+    <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
+    <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
+  </output>
+  <total_steps> 2500 </total_steps>
+  <ffsocket mode='unix' name='qtip4pf' pbc='false'>
+      <address>qtip4pf-mts-full</address>
+  </ffsocket>
+  <ffsocket mode='unix' name='qtip4pf-sr' pbc='false'>
+      <address>qtip4pf-mts-sr</address>
+  </ffsocket>
+  <system>
+      <initialize nbeads='1'>
+      <file mode='pdb' units='angstrom'> data/water_32.pdb </file>    
+      <velocities mode='thermal' units='kelvin'> 300 </velocities>
+    </initialize>
+    <forces>
+      <force forcefield='qtip4pf'>
+        <mts_weights>[1,0]</mts_weights>
+      </force>
+      <force forcefield='qtip4pf-sr'>
+        <mts_weights>[-1,1]</mts_weights>
+      </force>
+    </forces>
+    <ensemble>
+      <temperature units='kelvin'> 300 </temperature>
+    </ensemble>
+    <motion mode='dynamics'>
+      <dynamics mode='nvt'>
+          <timestep units='femtosecond'> 2.0 </timestep>
+          <nmts>[1,4]</nmts>
+          <thermostat mode="svr">
+             <tau units="femtosecond"> 400 </tau>
+          </thermostat>
+      </dynamics>
+    </motion>
+  </system>
+</simulation>
diff --git a/examples/pi-mts-rpc/data/h2o_pimd.xml b/examples/pi-mts-rpc/data/h2o_pimd.xml
new file mode 100644
index 00000000..a50d887e
--- /dev/null
+++ b/examples/pi-mts-rpc/data/h2o_pimd.xml
@@ -0,0 +1,182 @@
+<simulation verbosity='medium'>
+  <output prefix='pimd'>
+    <properties filename='out' stride='8'> [step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, potential{electronvolt}, kinetic_cv{electronvolt}, pressure_cv{megapascal}] </properties>
+    <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
+    <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
+  </output>
+  <total_steps> 10000 </total_steps>
+  <ffsocket mode='unix' name='qtip4pf' pbc='false'>
+      <address>qtip4pf</address>
+  </ffsocket>
+  <system>
+    <initialize nbeads='8'>
+      <file mode='pdb' units='angstrom'> data/water_32.pdb </file>    
+      <velocities mode='thermal' units='kelvin'> 300 </velocities>
+    </initialize>
+    <forces>
+      <force forcefield='qtip4pf'/>
+    </forces>
+    <ensemble>
+      <temperature units='kelvin'> 300 </temperature>
+    </ensemble>
+    <motion mode='dynamics'>
+      <dynamics mode='nvt'>
+          <timestep units='femtosecond'> 0.5 </timestep>
+          <thermostat mode='nm_gle'>
+    <A shape='(8,9,9)'>
+[
+   1.300513766690e-2,    9.078220950722e-6,    8.180522706851e-6,    1.196620464216e-5,    1.108609196233e-4,   -8.941338246404e-4,    7.817382329484e-3,   -1.206049888192e-2,   -5.215913547478e-2, 
+  -9.756343549369e-6,    2.131200614277e-7,    2.972243541454e-6,   -4.459298032276e-6,    2.177011229810e-7,    4.960251269751e-7,   -2.083064995647e-6,   -7.004617074013e-6,    2.299410255689e-5, 
+  -1.851243089560e-6,   -2.972243541454e-6,    1.956991859501e-6,    1.742357040415e-6,   -2.082265548357e-6,   -1.760771137012e-6,   -3.733162998255e-6,   -3.711884630223e-5,   -3.625483838477e-5, 
+   1.492481502899e-5,    4.459298032276e-6,   -1.742357040415e-6,    5.092476869103e-6,    2.033910859306e-6,    5.856365217540e-7,   -3.020170664006e-6,    1.868034354962e-5,   -5.049113665348e-6, 
+   1.059383195368e-4,   -2.177011229810e-7,    2.082265548357e-6,   -2.033910859306e-6,    5.467813757620e-5,   -6.684243951800e-6,   -9.770331146786e-7,   -2.159991642805e-4,    4.667176340213e-4, 
+  -7.611448585233e-4,   -4.960251269751e-7,    1.760771137012e-6,   -5.856365217540e-7,    6.684243951800e-6,    6.616597356640e-4,   -1.637891086976e-6,   -2.056652206438e-4,    2.960975881160e-4, 
+   7.659946833472e-3,    2.083064995647e-6,    3.733162998255e-6,    3.020170664006e-6,    9.770331146786e-7,    1.637891086976e-6,    6.390977118535e-3,   -6.246090363901e-5,    5.054994461623e-4, 
+  -1.078245092236e-2,    7.004617074013e-6,    3.711884630223e-5,   -1.868034354962e-5,    2.159991642805e-4,    2.056652206438e-4,    6.246090363901e-5,    1.730397061203e-1,    1.004651317366e-4, 
+  -5.467410217589e-2,   -2.299410255689e-5,    3.625483838477e-5,    5.049113665348e-6,   -4.667176340213e-4,   -2.960975881160e-4,   -5.054994461623e-4,   -1.004651317366e-4,    1.795223909984e+0, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -8.599261067301e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0, 
+  -2.359998783547e-4,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    2.213939678738e-4,    3.824048480235e-3, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -3.824048480235e-3,   1.901910560775e-14, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -8.599261067301e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0, 
+  -2.359998783547e-4,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    2.213939678738e-4,    3.824048480235e-3, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -3.824048480235e-3,   1.901910560775e-14, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
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+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
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+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4
+]
+    </C>
+  </thermostat>
+      </dynamics>
+    </motion>
+  </system>
+</simulation>
diff --git a/examples/pi-mts-rpc/data/h2o_rpc-mts.xml b/examples/pi-mts-rpc/data/h2o_rpc-mts.xml
new file mode 100644
index 00000000..01e9bf47
--- /dev/null
+++ b/examples/pi-mts-rpc/data/h2o_rpc-mts.xml
@@ -0,0 +1,194 @@
+<simulation verbosity='medium'>
+  <output prefix='rpc-mts'>
+    <properties filename='out' stride='4'> [step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, potential{electronvolt}, kinetic_cv{electronvolt}, pressure_cv{megapascal}, pot_component{electronvolt}(0), pot_component{electronvolt}(1), pot_component{electronvolt}(2) ] </properties>
+    <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
+    <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
+  </output>
+  <total_steps> 5000 </total_steps>
+  <ffsocket mode='unix' name='qtip4pf' pbc='false'>
+      <address>qtip4pf-full</address>
+  </ffsocket>
+  <ffsocket mode='unix' name='qtip4pf-sr' pbc='false'>
+      <address>qtip4pf-sr</address>
+  </ffsocket>  
+  <system>
+    <initialize nbeads='8'>
+      <file mode='pdb' units='angstrom'> data/water_32.pdb </file>
+      <velocities mode='thermal' units='kelvin'> 300 </velocities>
+    </initialize>
+    <forces>
+      <force forcefield='qtip4pf' nbeads='2'>
+         <mts_weights>[1,0]</mts_weights>
+      </force>
+      <force forcefield='qtip4pf-sr' nbeads='2' weight='-1'>
+         <mts_weights>[1,0]</mts_weights>
+      </force>
+      <force forcefield='qtip4pf-sr' nbeads='8'>
+         <mts_weights>[0,1]</mts_weights>
+      </force>
+    </forces>
+    <ensemble>
+      <temperature units='kelvin'> 300 </temperature>
+    </ensemble>
+    <motion mode='dynamics'>
+      <dynamics mode='nvt'>
+          <timestep units='femtosecond'> 1.0 </timestep>
+          <nmts>[1,2]</nmts>
+          <thermostat mode='nm_gle'>
+    <A shape='(8,9,9)'>
+[
+   1.300513766690e-2,    9.078220950722e-6,    8.180522706851e-6,    1.196620464216e-5,    1.108609196233e-4,   -8.941338246404e-4,    7.817382329484e-3,   -1.206049888192e-2,   -5.215913547478e-2, 
+  -9.756343549369e-6,    2.131200614277e-7,    2.972243541454e-6,   -4.459298032276e-6,    2.177011229810e-7,    4.960251269751e-7,   -2.083064995647e-6,   -7.004617074013e-6,    2.299410255689e-5, 
+  -1.851243089560e-6,   -2.972243541454e-6,    1.956991859501e-6,    1.742357040415e-6,   -2.082265548357e-6,   -1.760771137012e-6,   -3.733162998255e-6,   -3.711884630223e-5,   -3.625483838477e-5, 
+   1.492481502899e-5,    4.459298032276e-6,   -1.742357040415e-6,    5.092476869103e-6,    2.033910859306e-6,    5.856365217540e-7,   -3.020170664006e-6,    1.868034354962e-5,   -5.049113665348e-6, 
+   1.059383195368e-4,   -2.177011229810e-7,    2.082265548357e-6,   -2.033910859306e-6,    5.467813757620e-5,   -6.684243951800e-6,   -9.770331146786e-7,   -2.159991642805e-4,    4.667176340213e-4, 
+  -7.611448585233e-4,   -4.960251269751e-7,    1.760771137012e-6,   -5.856365217540e-7,    6.684243951800e-6,    6.616597356640e-4,   -1.637891086976e-6,   -2.056652206438e-4,    2.960975881160e-4, 
+   7.659946833472e-3,    2.083064995647e-6,    3.733162998255e-6,    3.020170664006e-6,    9.770331146786e-7,    1.637891086976e-6,    6.390977118535e-3,   -6.246090363901e-5,    5.054994461623e-4, 
+  -1.078245092236e-2,    7.004617074013e-6,    3.711884630223e-5,   -1.868034354962e-5,    2.159991642805e-4,    2.056652206438e-4,    6.246090363901e-5,    1.730397061203e-1,    1.004651317366e-4, 
+  -5.467410217589e-2,   -2.299410255689e-5,    3.625483838477e-5,    5.049113665348e-6,   -4.667176340213e-4,   -2.960975881160e-4,   -5.054994461623e-4,   -1.004651317366e-4,    1.795223909984e+0, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -8.599261067301e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0, 
+  -2.359998783547e-4,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    2.213939678738e-4,    3.824048480235e-3, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -3.824048480235e-3,   1.901910560775e-14, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -8.599261067301e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0, 
+  -2.359998783547e-4,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    2.213939678738e-4,    3.824048480235e-3, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -3.824048480235e-3,   1.901910560775e-14, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -8.599261067301e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0, 
+  -2.359998783547e-4,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    2.213939678738e-4,    3.824048480235e-3, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -3.824048480235e-3,   1.901910560775e-14, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
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+    </A>
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+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4
+]
+    </C>
+  </thermostat>
+      </dynamics>
+    </motion>
+  </system>
+</simulation>
diff --git a/examples/pi-mts-rpc/data/h2o_rpc.xml b/examples/pi-mts-rpc/data/h2o_rpc.xml
new file mode 100644
index 00000000..d7f1f6c7
--- /dev/null
+++ b/examples/pi-mts-rpc/data/h2o_rpc.xml
@@ -0,0 +1,190 @@
+<simulation verbosity='medium'>
+  <output prefix='rpc'>
+    <properties filename='out' stride='8'> [step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, potential{electronvolt}, kinetic_cv{electronvolt}, pressure_cv{megapascal}, pot_component{electronvolt}(0), pot_component{electronvolt}(1), pot_component{electronvolt}(2) ] </properties>
+    <trajectory filename='pos' stride='100' format='xyz' cell_units='angstrom'> positions{angstrom} </trajectory>
+    <checkpoint filename='checkpoint' stride='1000' overwrite='True'/>
+  </output>
+  <total_steps> 10000 </total_steps>
+  <ffsocket mode='unix' name='qtip4pf' pbc='false'>
+      <address>qtip4pf-full</address>
+  </ffsocket>
+  <ffsocket mode='unix' name='qtip4pf-sr' pbc='false'>
+      <address>qtip4pf-sr</address>
+  </ffsocket>    
+  <system>
+    <initialize nbeads='8'>
+      <file mode='pdb' units='angstrom'> data/water_32.pdb </file>
+      <velocities mode='thermal' units='kelvin'> 300 </velocities>
+    </initialize>
+    <forces>
+      <force forcefield='qtip4pf' nbeads='2'>
+      </force>
+      <force forcefield='qtip4pf-sr' nbeads='2' weight='-1'>
+      </force>
+      <force forcefield='qtip4pf-sr' nbeads='8'>
+      </force>
+    </forces>
+    <ensemble>
+      <temperature units='kelvin'> 300 </temperature>
+    </ensemble>
+    <motion mode='dynamics'>
+      <dynamics mode='nvt'>
+          <timestep units='femtosecond'> 0.5 </timestep>
+          <thermostat mode='nm_gle'>
+    <A shape='(8,9,9)'>
+[
+   1.300513766690e-2,    9.078220950722e-6,    8.180522706851e-6,    1.196620464216e-5,    1.108609196233e-4,   -8.941338246404e-4,    7.817382329484e-3,   -1.206049888192e-2,   -5.215913547478e-2, 
+  -9.756343549369e-6,    2.131200614277e-7,    2.972243541454e-6,   -4.459298032276e-6,    2.177011229810e-7,    4.960251269751e-7,   -2.083064995647e-6,   -7.004617074013e-6,    2.299410255689e-5, 
+  -1.851243089560e-6,   -2.972243541454e-6,    1.956991859501e-6,    1.742357040415e-6,   -2.082265548357e-6,   -1.760771137012e-6,   -3.733162998255e-6,   -3.711884630223e-5,   -3.625483838477e-5, 
+   1.492481502899e-5,    4.459298032276e-6,   -1.742357040415e-6,    5.092476869103e-6,    2.033910859306e-6,    5.856365217540e-7,   -3.020170664006e-6,    1.868034354962e-5,   -5.049113665348e-6, 
+   1.059383195368e-4,   -2.177011229810e-7,    2.082265548357e-6,   -2.033910859306e-6,    5.467813757620e-5,   -6.684243951800e-6,   -9.770331146786e-7,   -2.159991642805e-4,    4.667176340213e-4, 
+  -7.611448585233e-4,   -4.960251269751e-7,    1.760771137012e-6,   -5.856365217540e-7,    6.684243951800e-6,    6.616597356640e-4,   -1.637891086976e-6,   -2.056652206438e-4,    2.960975881160e-4, 
+   7.659946833472e-3,    2.083064995647e-6,    3.733162998255e-6,    3.020170664006e-6,    9.770331146786e-7,    1.637891086976e-6,    6.390977118535e-3,   -6.246090363901e-5,    5.054994461623e-4, 
+  -1.078245092236e-2,    7.004617074013e-6,    3.711884630223e-5,   -1.868034354962e-5,    2.159991642805e-4,    2.056652206438e-4,    6.246090363901e-5,    1.730397061203e-1,    1.004651317366e-4, 
+  -5.467410217589e-2,   -2.299410255689e-5,    3.625483838477e-5,    5.049113665348e-6,   -4.667176340213e-4,   -2.960975881160e-4,   -5.054994461623e-4,   -1.004651317366e-4,    1.795223909984e+0, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -8.599261067301e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0, 
+  -2.359998783547e-4,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    2.213939678738e-4,    3.824048480235e-3, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -3.824048480235e-3,   1.901910560775e-14, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -8.599261067301e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0, 
+  -2.359998783547e-4,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    2.213939678738e-4,    3.824048480235e-3, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -3.824048480235e-3,   1.901910560775e-14, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
+  -6.025944009049e-3,    9.524825144389e-2,    9.895941549918e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,   -9.895941549918e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -1.114278530598e-2,    0.000000000000e+0,    0.000000000000e+0,    1.498494261775e-2,    4.243187259028e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -4.243187259028e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0, 
+  -4.769695568139e-3,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    3.538265733926e-2,    8.599261067301e-3,    0.000000000000e+0,    0.000000000000e+0, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -8.599261067301e-3,   1.901910560775e-14,    0.000000000000e+0,    0.000000000000e+0, 
+  -2.359998783547e-4,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    2.213939678738e-4,    3.824048480235e-3, 
+   0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,    0.000000000000e+0,   -3.824048480235e-3,   1.901910560775e-14, 
+   8.489960919145e-6,    6.025944009049e-3,    0.000000000000e+0,    1.114278530598e-2,    0.000000000000e+0,    4.769695568139e-3,    0.000000000000e+0,    2.359998783547e-4,    0.000000000000e+0, 
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+    </A>
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+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4, 
+   2.716660441800e+3,   -1.377262812600e+3,   -3.230955534000e+3,    8.797307079000e+2,    7.316818068000e+2,   -2.529871486200e+2,   -4.178612304000e+2,   -1.268511427800e+3,   -6.491442033000e+2, 
+  -1.377262812600e+3,    2.985489723000e+4,    5.304130467000e-8,   -5.592914814000e+0,    5.005717866000e+2,   -5.964681483000e+1,    1.082485908000e+2,   -8.374107552000e+1,   -1.180549616100e+0, 
+  -3.230955534000e+3,    5.303864016000e-8,    2.788746876000e+4,   -1.167431188200e+3,   -4.374848556000e+3,   -1.245713694600e+2,   -1.348170443400e+3,    3.055047561000e+0,   -4.162808811000e+2, 
+   8.797307079000e+2,   -5.592914814000e+0,   -1.167431188200e+3,    1.251518517600e+3,    1.287060458100e-8,    6.010762974000e+1,   -2.536939750800e+2,   -9.410029386000e+2,   -4.321031592000e+2, 
+   7.316818068000e+2,    5.005717866000e+2,   -4.374848556000e+3,    1.287057127500e-8,    3.172945215000e+3,    1.251818073900e+2,   -7.957865121000e+1,    4.794642717000e+2,   -1.026745706700e+3, 
+  -2.529871486200e+2,   -5.964681483000e+1,   -1.245713694600e+2,    6.010762974000e+1,    1.251818073900e+2,    5.290717836000e+3,    1.052580470700e-8,   -1.737498433200e+2,   -4.904155806000e+0, 
+  -4.178612304000e+2,    1.082485908000e+2,   -1.348170443400e+3,   -2.536939750800e+2,   -7.957865121000e+1,    1.052520518700e-8,    5.058945498000e+3,    1.102813321500e+1,   -4.171435149000e+2, 
+  -1.268511427800e+3,   -8.374107552000e+1,    3.055047561000e+0,   -9.410029386000e+2,    4.794642717000e+2,   -1.737498433200e+2,    1.102813321500e+1,    6.455023428000e+4,    3.193551711000e-7, 
+  -6.491442033000e+2,   -1.180549616100e+0,   -4.162808811000e+2,   -4.321031592000e+2,   -1.026745706700e+3,   -4.904155806000e+0,   -4.171435149000e+2,    3.193552068000e-7,    6.451017255000e+4
+]
+    </C>
+  </thermostat>
+      </dynamics>
+    </motion>
+  </system>
+</simulation>
diff --git a/examples/pi-mts-rpc/data/water_32.pdb b/examples/pi-mts-rpc/data/water_32.pdb
new file mode 100644
index 00000000..014e40ff
--- /dev/null
+++ b/examples/pi-mts-rpc/data/water_32.pdb
@@ -0,0 +1,98 @@
+CRYST1   10.260   10.260   10.260  90.00  90.00  90.00 P 1
+ATOM      1    O 1       1       3.756   4.710   9.494  0.00  0.00           O  
+ATOM      2    H 1       1       4.604   4.272   9.671  0.00  0.00           H  
+ATOM      3    H 1       1       3.998   5.320   8.788  0.00  0.00           H  
+ATOM      4    O 1       1       9.933   8.841   0.366  0.00  0.00           O  
+ATOM      5    H 1       1      10.132   8.196   1.120  0.00  0.00           H  
+ATOM      6    H 1       1       9.368   8.449  -0.316  0.00  0.00           H  
+ATOM      7    O 1       1       0.321   1.492   5.796  0.00  0.00           O  
+ATOM      8    H 1       1      -0.287   1.993   5.241  0.00  0.00           H  
+ATOM      9    H 1       1       0.791   2.061   6.364  0.00  0.00           H  
+ATOM     10    O 1       1       8.035   9.735   4.307  0.00  0.00           O  
+ATOM     11    H 1       1       7.203   9.789   4.847  0.00  0.00           H  
+ATOM     12    H 1       1       8.636   9.307   4.920  0.00  0.00           H  
+ATOM     13    O 1       1       5.663   9.082   0.660  0.00  0.00           O  
+ATOM     14    H 1       1       6.378   9.721   0.814  0.00  0.00           H  
+ATOM     15    H 1       1       5.213   8.991   1.552  0.00  0.00           H  
+ATOM     16    O 1       1       8.130   0.215   1.201  0.00  0.00           O  
+ATOM     17    H 1       1       8.196  -0.065   2.118  0.00  0.00           H  
+ATOM     18    H 1       1       8.938  -0.161   0.818  0.00  0.00           H  
+ATOM     19    O 1       1       8.177   4.165   0.716  0.00  0.00           O  
+ATOM     20    H 1       1       7.895   5.066   0.840  0.00  0.00           H  
+ATOM     21    H 1       1       7.722   3.562   1.341  0.00  0.00           H  
+ATOM     22    O 1       1       6.341   3.256   9.678  0.00  0.00           O  
+ATOM     23    H 1       1       7.133   3.423  10.189  0.00  0.00           H  
+ATOM     24    H 1       1       6.507   2.398   9.350  0.00  0.00           H  
+ATOM     25    O 1       1       0.136   7.798   2.738  0.00  0.00           O  
+ATOM     26    H 1       1      -0.006   8.300   3.584  0.00  0.00           H  
+ATOM     27    H 1       1       0.314   6.905   2.966  0.00  0.00           H  
+ATOM     28    O 1       1       5.027   2.563   6.169  0.00  0.00           O  
+ATOM     29    H 1       1       5.538   3.336   6.262  0.00  0.00           H  
+ATOM     30    H 1       1       5.313   2.031   6.922  0.00  0.00           H  
+ATOM     31    O 1       1       7.164   2.542   2.418  0.00  0.00           O  
+ATOM     32    H 1       1       6.248   2.467   2.667  0.00  0.00           H  
+ATOM     33    H 1       1       7.384   1.681   2.057  0.00  0.00           H  
+ATOM     34    O 1       1       3.336   9.051   3.265  0.00  0.00           O  
+ATOM     35    H 1       1       2.818   8.341   2.787  0.00  0.00           H  
+ATOM     36    H 1       1       2.733   9.794   3.398  0.00  0.00           H  
+ATOM     37    O 1       1       1.476   1.420   0.819  0.00  0.00           O  
+ATOM     38    H 1       1       1.060   0.568   0.631  0.00  0.00           H  
+ATOM     39    H 1       1       1.582   1.509   1.770  0.00  0.00           H  
+ATOM     40    O 1       1       1.222   4.946   3.218  0.00  0.00           O  
+ATOM     41    H 1       1       2.111   4.703   3.522  0.00  0.00           H  
+ATOM     42    H 1       1       1.342   4.956   2.245  0.00  0.00           H  
+ATOM     43    O 1       1       6.790   6.491   4.488  0.00  0.00           O  
+ATOM     44    H 1       1       7.083   5.755   5.074  0.00  0.00           H  
+ATOM     45    H 1       1       6.747   7.293   4.975  0.00  0.00           H  
+ATOM     46    O 1       1       9.330   3.465   4.430  0.00  0.00           O  
+ATOM     47    H 1       1       9.974   3.956   3.918  0.00  0.00           H  
+ATOM     48    H 1       1       8.583   3.143   3.966  0.00  0.00           H  
+ATOM     49    O 1       1       7.484   4.543   6.379  0.00  0.00           O  
+ATOM     50    H 1       1       7.604   4.450   7.328  0.00  0.00           H  
+ATOM     51    H 1       1       8.241   4.098   5.987  0.00  0.00           H  
+ATOM     52    O 1       1       0.448   5.701   8.219  0.00  0.00           O  
+ATOM     53    H 1       1       0.573   4.840   7.871  0.00  0.00           H  
+ATOM     54    H 1       1       0.720   5.651   9.123  0.00  0.00           H  
+ATOM     55    O 1       1       0.736   4.082   0.545  0.00  0.00           O  
+ATOM     56    H 1       1       1.032   3.147   0.501  0.00  0.00           H  
+ATOM     57    H 1       1      -0.250   3.978   0.476  0.00  0.00           H  
+ATOM     58    O 1       1       4.229   2.582   3.562  0.00  0.00           O  
+ATOM     59    H 1       1       4.650   2.364   4.424  0.00  0.00           H  
+ATOM     60    H 1       1       4.306   3.526   3.496  0.00  0.00           H  
+ATOM     61    O 1       1       3.749   5.318   3.591  0.00  0.00           O  
+ATOM     62    H 1       1       3.577   5.600   2.690  0.00  0.00           H  
+ATOM     63    H 1       1       4.519   5.812   3.831  0.00  0.00           H  
+ATOM     64    O 1       1       0.242   8.540   5.195  0.00  0.00           O  
+ATOM     65    H 1       1       0.243   9.452   5.454  0.00  0.00           H  
+ATOM     66    H 1       1       0.725   8.102   5.864  0.00  0.00           H  
+ATOM     67    O 1       1       6.065   0.243   8.171  0.00  0.00           O  
+ATOM     68    H 1       1       6.685  -0.360   8.559  0.00  0.00           H  
+ATOM     69    H 1       1       5.235  -0.020   8.586  0.00  0.00           H  
+ATOM     70    O 1       1       7.362   8.029   9.049  0.00  0.00           O  
+ATOM     71    H 1       1       6.719   7.831   8.312  0.00  0.00           H  
+ATOM     72    H 1       1       6.813   7.839   9.757  0.00  0.00           H  
+ATOM     73    O 1       1       1.971   1.171   3.631  0.00  0.00           O  
+ATOM     74    H 1       1       1.520   1.399   4.474  0.00  0.00           H  
+ATOM     75    H 1       1       2.821   1.577   3.533  0.00  0.00           H  
+ATOM     76    O 1       1       7.674   6.605   2.134  0.00  0.00           O  
+ATOM     77    H 1       1       7.143   6.490   2.918  0.00  0.00           H  
+ATOM     78    H 1       1       8.563   6.681   2.409  0.00  0.00           H  
+ATOM     79    O 1       1       2.769   7.384   7.275  0.00  0.00           O  
+ATOM     80    H 1       1       2.353   8.088   7.748  0.00  0.00           H  
+ATOM     81    H 1       1       2.249   6.554   7.408  0.00  0.00           H  
+ATOM     82    O 1       1       2.253   2.791   7.349  0.00  0.00           O  
+ATOM     83    H 1       1       2.718   3.230   8.076  0.00  0.00           H  
+ATOM     84    H 1       1       2.955   2.671   6.707  0.00  0.00           H  
+ATOM     85    O 1       1       3.652   9.953   9.290  0.00  0.00           O  
+ATOM     86    H 1       1       4.114   9.509   9.983  0.00  0.00           H  
+ATOM     87    H 1       1       3.199  10.639   9.784  0.00  0.00           H  
+ATOM     88    O 1       1       5.263   6.708   7.589  0.00  0.00           O  
+ATOM     89    H 1       1       4.318   7.082   7.707  0.00  0.00           H  
+ATOM     90    H 1       1       5.455   7.057   6.733  0.00  0.00           H  
+ATOM     91    O 1       1       3.507   6.721   1.020  0.00  0.00           O  
+ATOM     92    H 1       1       4.097   7.303   0.607  0.00  0.00           H  
+ATOM     93    H 1       1       3.586   5.984   0.419  0.00  0.00           H  
+ATOM     94    O 1       1       5.455   9.196   5.888  0.00  0.00           O  
+ATOM     95    H 1       1       5.473   9.602   6.758  0.00  0.00           H  
+ATOM     96    H 1       1       4.549   9.238   5.484  0.00  0.00           H  
+END
diff --git a/examples/pi-mts-rpc/environment.yml b/examples/pi-mts-rpc/environment.yml
new file mode 100644
index 00000000..1b93d895
--- /dev/null
+++ b/examples/pi-mts-rpc/environment.yml
@@ -0,0 +1,14 @@
+channels:
+  - conda-forge
+dependencies:
+  - python=3.11
+  - pip
+  - gfortran
+  - make
+  - pip:
+    - numpy
+    - ase==3.22.1
+    - chemiscope>=0.8
+    - git+https://github.com/i-pi/i-pi.git@main#egg=ipi
+    - ipi  
+    - matplotlib
diff --git a/examples/pi-mts-rpc/mts-rpc.py b/examples/pi-mts-rpc/mts-rpc.py
new file mode 100644
index 00000000..1026a502
--- /dev/null
+++ b/examples/pi-mts-rpc/mts-rpc.py
@@ -0,0 +1,717 @@
+"""
+Multiple time stepping and ring-polymer contraction
+===================================================
+
+:Authors: Davide Tisi `@DavideTisi <https://github.com/DavideTisi>`_ and
+    Michele Ceriotti `@ceriottm <https://github.com/ceriottm>`_
+
+
+This notebook provides an introduction to multiple time stepping and
+ring polymer contraction, two closely-related techniques,
+that are geared towards reducing the cost of calculations by separating
+slowly-varying (and computationally-expensive) components of the potential
+energy from the fast-varying (and hopefully cheaper) ones.
+
+The first, `multiple time stepping` or MTS, is a well-established technique
+to avoid evaluating the slowly-varying components at every time step of a MD simulation.
+It was first introduced in
+`M. Tuckerman, B. J. Berne, and G. J. Martyna,
+JCP 97(3), 1990 (1992) <https://doi.org/10.1063/1.463137>`_
+and can be applied to classical simulations,
+typically to avoid the evaluation of long-range electrostatics in classical
+empirical potentials.
+
+The second, named `ring polymer contraction`, was first introduced in
+`T. E. Markland and D. E. Manolopoulos, JCP 129(2),
+024105 (2008) <https://doi.org/10.1063/1.2953308>`_ and
+can be seen as performing a similar simplification `in imaginary time`,
+evaluating the expensive part of the potential on a smaller number
+of PI replicas.
+
+The techniques can be combined, which reduces even further the
+computational effort, which is the case we demonstrate in this
+notebook. This dual approach was introduced in
+`V. Kapil, J. VandeVondele, and M. Ceriotti, JCP 144(5),
+054111 (2016) <(https://doi.org/10.1063/1.4941091>`_
+and `O. Marsalek and T. E. Markland, JCP 144(5),
+(2016) <https://doi.org/10.1063/1.4941093>`_.
+It is worth stressing that MTS and/or RPC can also be used very conveniently
+together with machine-learning potentials
+(see e.g. `V. Kapil, J. Behler, and M. Ceriotti, JCP 145(23),
+234103 (2016 <https://doi.org/10.1063/1.4971438>`_ or
+`K. Rossi et al., JCTC 16(8), 5139 (2020)
+<http://doi.org/10.1021/acs.jctc.0c00362>`_
+for early applications).
+
+If you need an introduction to path integral simulations,
+or to the use of `i-PI <http://ipi-code.org>`_, which is the
+software which will be used to perform simulations, you can see
+`this introductory recipe
+<https://atomistic-cookbook.org/examples/path-integrals/path-integrals.html>`_.
+"""
+
+import os
+import subprocess
+import time
+import warnings
+
+import chemiscope
+import ipi
+import matplotlib.pyplot as plt
+import numpy as np
+
+
+if hasattr(__import__("builtins"), "get_ipython"):
+    get_ipython().run_line_magic("matplotlib", "inline")  # noqa: F821
+
+# sphinx_gallery_thumbnail_number = 2
+
+# %%
+# Multiple time stepping in real and imaginary time
+# -------------------------------------------------
+#
+# The core underlying assumption in these techniques is that the potential
+# can be decomposed into a short-range/fast-varying/computationally-cheap
+# part :math:`V_\mathrm{sr}` and a long-range/slow-varying/computationally-expensive
+# part :math:`V_\mathrm{lr}`.  This is usually written as
+# :math:`V=V_\mathrm{sr} +V_\mathrm{lr}`, although in many cases :math:`V_\mathrm{sr}`
+# is a cheap approximation of the potential, and :math:`V_\mathrm{lr}`
+# is taken to be the difference between this potential and the full one.
+#
+# .. figure:: pimd-mts-pots.png
+#    :align: center
+#    :width: 500px
+#
+#    A smooth and rough potential components combine to form the total potential
+#    energy function used in a simulation.
+
+# %%
+# The way this is realized in practice is by splitting the propagation of
+# Hamilton's equations into an inner loop that uses the fast/cheap force,
+# and an outer loop that applies the slow force, using a larger time step
+# (and therefore giving a larger "kick").
+#
+# .. math::
+#
+#   \begin{split}
+#   &p \leftarrow p + f_\mathrm{lr} \, dt/2 \\
+#   &\left.
+#   \begin{split}
+#   &p \leftarrow p + f_\mathrm{sr} \, dt/2M \\
+#   &q \leftarrow q + p \, dt/M \\
+#   &p \leftarrow p + f_\mathrm{sr} \, dt/2M \\
+#   \end{split}
+#   \right\} M\ \mathrm{times}\\
+#   &p \leftarrow p + f_\mathrm{lr} \, dt/2 \\
+#   \end{split}
+#
+# .. figure:: pimd-mts-integrator.png
+#    :align: center
+#    :width: 500px
+#
+#    Schematic representation of the application of slow and fast
+#    forces in a multiple time step molecular dynamics algorithm
+#
+# This approach can (and usually is) complemented by aggressive
+# thermostatting, which helps stabilize the dynamics in the
+# limit of large :math:`M`.
+# For a detailed discussion on how thermostatting aids
+# in this context, see:
+# `J. A. Morrone, T. E. Markland, M. Ceriotti, and B. J. Berne,
+# JCP 134(1), 14103 (2011) <https://doi.org/10.1063/1.3518369>`_
+
+# %%
+# The idea behind ring-polymer contraction is very similar:
+# it is unnecessary to evaluate on a very fine-grained discretization
+# of the path integral components of the potential that are slowly-varying.
+#
+# .. image:: pimd-mts-rpc.png
+#    :align: center
+#    :width: 500px
+#
+# As shown in the figure below, ring-polymer contraction
+# is realized by computing a Fourier interpolation of the bead positions,
+# :math:`\tilde{\mathbf{q}}^{(k)}`, and then evaluating the total potential
+# that enters the ring-polymer Hamiltonian as
+#
+# .. math::
+#
+#    V(\mathbf{q}) = \sum_{k=1}^P V_\mathrm{sr}(\mathbf{q}^{(k)}) + \frac{P}{P'}
+#      \sum_{k=1}^{P'} V_\mathrm{lr}(\tilde{\mathbf{q}}^{(k)})
+#
+# where :math:`P` and :math:`P'` indicate the full
+# and contracted discretizations of the path.
+#
+# .. figure:: rpc-4.png
+#    :align: center
+#    :width: 350px
+#
+#    An example of the successive degrees of contraction of a ring polymer
+#    containing 16 beads (gray), interpolated down to 8 and 4.
+#
+
+# %%
+# A reference calculation using PIGLET
+# ------------------------------------
+#
+# First, let's run a reference calculation without RPC or MTS.
+# These calculations will be performed using the q-TIP4P/f water model
+# (`S. Habershon, T. E. Markland, and D. E. Manolopoulos, JCP 131(2),
+# 24501 (2009) <https://doi.org/10.1063/1.3167790>`_)
+# that contains a Morse-potential anharmonic intra-molecular potential,
+# and an inter-molecular potential based on a Lennard-Jones term and a 4-point
+# electrostatic model (the venerable TIP4P idea).
+# It is fitted to reproduce experimental properties of water
+# `when performing PIMD calculations`
+# and it captures nicely several subtle effects while being cheap and easy-to-implement.
+# The input for this run is `h2o_pimd.xml`, and we will use the
+# `-m qtip4pf` option of `i-pi-driver` to compute the appropriate potential.
+# To make simulations run quickly, we use a small box containing only 32
+# water molecules, and use a `PIGLET` thermostat that yields converged
+# quantum properties with only 8 beads (cf.
+# `M. Ceriotti and D. E. Manolopoulos, Phys. Rev. Lett. 109(10), 100604
+# (2012) <https://doi.org/10.1103/PhysRevLett.109.100604>`_,
+# and also this `introduction to the PIGLET method
+# <https://atomistic-cookbook.org/examples/path-integrals/path-integrals.html#accelerating-pimd-with-a-piglet-thermostat>`_).
+# For simplicity, we use the constant-volume `NVT` ensemble, but you can easily
+# modify the input to perform constant-pressure simulations.
+#
+# The important parts of the simulation
+# - which we will modify to run a RPC/MTS simulation -
+# are the definition of the forcefield socket
+#
+
+# Open and read the XML file
+with open("data/h2o_pimd.xml", "r") as file:
+    lines = file.readlines()
+
+for line in lines[7:10]:
+    print(line, end="")
+
+# %%
+#
+# The important parts of the simulation
+# - which we will modify to run a RPC/MTS simulation -
+# are the definition of the forcefield socket,
+# with the corresponding force definition
+
+
+for line in lines[7:10]:
+    print(line, end="")
+
+print("\n[...]\n")
+
+for line in lines[15:18]:
+    print(line, end="")
+
+# %%
+# ... the definition of the number of beads
+
+print(lines[11], end="")
+
+# %%
+# ... and the time step
+
+print(lines[23], end="")
+
+# %%
+# The `<thermostat>` section contains PIGLET parameters generated using the
+# `GLE4MD website
+# <https://gle4md.org>`_
+# .
+
+# %%
+# Installing the Python driver
+# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+#
+# i-PI comes with a FORTRAN driver, which however has to be installed
+# from source. We use a utility function to compile it. Note that this requires
+# a functioning build system with `gfortran` and `make`.
+
+ipi.install_driver()
+
+# %%
+# Launch the i-PI simulation
+# ~~~~~~~~~~~~~~~~~~~~~~~~~~
+#
+# We are going to launch i-PI from here, and put it in background
+# and detach the processes from the
+# jupyter instance, so we can continue with the notebook.
+# On the the command line, this amounts to launching
+#
+# .. code-block:: bash
+#
+#    PYTHONUNBUFFERED=1 i-pi data/h2o_pimd.xml &> log.pimd &
+#    sleep 5
+#    for i in `seq 1 4`; do
+#        i-pi-driver -u -a qtip4pf -m qtip4pf -v &> log.driver.$i &
+#    done
+#
+# From a Python script, one can launch both i-PI and the driver
+# using the ``subprocess`` module:
+
+ipi_process = None
+if not os.path.exists("pimd.out"):
+    ipi_process = subprocess.Popen(["i-pi", "data/h2o_pimd.xml"])
+    time.sleep(5)  # wait for i-PI to start
+    lmp_process = [
+        subprocess.Popen(["i-pi-driver", "-u", "-a", "qtip4pf", "-m", "qtip4pf"])
+        for i in range(4)
+    ]
+
+# %%
+# If you run this in a notebook, you can go ahead and start loading
+# output files *before* i-PI and the driver have finished running, by
+# skipping this cell
+
+if ipi_process is not None:
+    ipi_process.wait()
+    for i in range(4):
+        lmp_process[i].wait()
+
+# %%
+# Multiple time stepping
+# ----------------------
+#
+# Let's now run a classical MD simulation, with and without multiple time stepping.
+# We use very conservative parameters and a weak thermostat, to be able to see the
+# difference in time scales between the full and short-range parts of the potential.
+# Let's first run a classical MD for reference. The input file is `data/h2o_md.xml`,
+# nothing exciting to see there.
+# The bash command this time would be:
+#
+# .. code-block:: bash
+#
+#    PYTHONUNBUFFERED=1 i-pi data/h2o_md.xml &> log.md &
+#    sleep 5
+#    i-pi-driver -u -a qtip4pf-md -m qtip4pf -v &> log.driver.$i &
+#
+# From Python:
+
+ipi_process = None
+if not os.path.exists("md.out"):
+    ipi_process = subprocess.Popen(["i-pi", "data/h2o_md.xml"])
+    time.sleep(5)  # wait for i-PI to start
+    lmp_process = subprocess.Popen(
+        ["i-pi-driver", "-u", "-a", "qtip4pf-md", "-m", "qtip4pf"]
+    )
+
+# %%
+# If you run this in a notebook, you can go ahead and start loading
+# output files *before* i-PI and the driver have finished running, by
+# skipping this cell
+
+if ipi_process is not None:
+    ipi_process.wait()
+    lmp_process.wait()
+
+# %%
+# Let's have a look at `h2o_mts.xml`, that provides the parameters
+# of the MTS calculation. We define two `ffsocket` sections:
+# one will be used with the `qtip4pf` driver and the other with `qtip4pf-sr`.
+# Note the different names of the sockets (that have to match the `-a`
+# option in the invocation of the driver) and the internal labels that
+# will be referred to in the `<forces>` section.
+
+with open("data/h2o_mts.xml", "r") as file:
+    lines = file.readlines()
+
+for line in lines[7:13]:
+    print(line, end="")
+
+# %%
+# Each `<force>` block contains a `<mts_weights>` section.
+# This provides a list of weights that determine which force
+# components are active at each level of the MTS hierarchy.
+# These weights indicate that the smooth part (full minus short-range)
+# is active in the outer loop, and the short-range part is active in the inner
+# loop. Note that the implementation is smart enough to re-use the short-range
+# potential computed in the inner loop, multiplying it with a weight of -1 to
+# compute :math:`V_\mathrm{lr}=V-V_\mathrm{sr}`.
+
+for line in lines[18:26]:
+    print(line, end="")
+
+# %%
+# It remains to specify the MTS setup. We use an outer time step of 2 fs
+# (four times the typical time step for room temperature water)
+# and a splitting with `M=4`, so the fast forces are computed every 0.5 fs.
+
+for line in lines[31:33]:
+    print(line, end="")
+
+# %%
+# One final detail, is that we print out the two components of the potential.
+# This is achieved adding `pot_component{units}(idx)` to the `<properties>` field.
+# The index corresponds to the order by which the `<force>`
+# components are specified in the `<forces>` list.
+# NB: the time step in i-PI is the outer time step,
+# so it is not possible to access directly the value of
+# the potential for intermediate inner steps
+
+for line in lines[2]:
+    print(line, end="")
+
+# %%
+# Let's get the simulation going. Notice that we need two drivers,
+# computing the short and full potentials,
+# connected to the proper `<ffsocket>` on the i-PI side
+# The correct `bash` command are:
+#
+# .. code-block:: bash
+#
+#    PYTHONUNBUFFERED=1 i-pi data/h2o_mts.xml &> log.mts &
+#    sleep 5
+#    i-pi-driver -u -a qtip4pf-mts-full -m qtip4pf  &> log.driver.full &
+#    i-pi-driver -u -a qtip4pf-mts-sr -m qtip4pf-sr &> log.driver.sr &
+#    wait
+#
+# that involve launching both short-range and full potential models.
+# Similarly, in Python:
+
+ipi_process = None
+if not os.path.exists("mts.out"):
+    ipi_process = subprocess.Popen(["i-pi", "data/h2o_mts.xml"])
+    time.sleep(5)  # wait for i-PI to start
+    lmp_process0 = subprocess.Popen(
+        ["i-pi-driver", "-u", "-a", "qtip4pf-mts-full", "-m", "qtip4pf"]
+    )
+    lmp_process1 = subprocess.Popen(
+        ["i-pi-driver", "-u", "-a", "qtip4pf-mts-sr", "-m", "qtip4pf-sr"]
+    )
+
+# %%
+# If you run this in a notebook, you can go ahead and start loading
+# output files *before* i-PI and the drivers have finished running, by
+# skipping this cell
+
+if ipi_process is not None:
+    ipi_process.wait()
+    lmp_process0.wait()
+    lmp_process1.wait()
+
+# %%
+# Analysis of results
+# ~~~~~~~~~~~~~~~~~~~
+#
+# After having finished to run all simulation (might take a few minutes)
+# we can load the outputs
+
+md_output, md_desc = ipi.read_output("md.out")
+mts_output, mts_desc = ipi.read_output("mts.out")
+
+# %%
+# We can start looking at the behavior of the two components of the potential.
+# Even though this is hardly the best slow/fast mode splitting (usually
+# one also includes the Lennard-Jones and short-range Coulomb components
+# in :math:`V_\mathrm{sr}`)
+# it is clear that the intra-molecular potential varies faster than
+# the non-bonded components.
+# Running the whole simulation with a 2 fs time step would lead to major
+# instabilities in the trajectory.
+#
+
+fig, ax = plt.subplots(1, 1, constrained_layout=True, figsize=(5, 2.5))
+ax.plot(
+    mts_output["time"],
+    mts_output["pot_component(0)"]
+    - mts_output["pot_component(1)"]
+    - (mts_output["pot_component(0)"] - mts_output["pot_component(1)"])[50],
+    "b-",
+    label=r"$V_\mathrm{lr}$",
+)
+ax.plot(
+    mts_output["time"],
+    mts_output["pot_component(1)"] - mts_output["pot_component(1)"][50],
+    "r-",
+    label=r"$V_\mathrm{sr}$",
+)
+ax.set_xlabel(r"$t$ / ps")
+ax.set_ylabel(r"$U$ / eV")
+ax.set_xlim(0.1, 0.3)
+ax.set_ylim(-1, 1)
+ax.legend()
+
+# %%
+# This can be made clearer by computing the autocorrelation function,
+# and seeing that the long-range term is that showing a slow decay, while
+# the short-range one decays quickly to zero, rapidly oscillating
+
+
+# a simple wrapper to np.correlate to evaluate the autocorrelation function
+def autocorrelate(x, xbar=None, normalize=True):
+    """Computes the autocorrelation function of a trajectory.
+    It can be given the exact average as a parameter"""
+
+    if xbar is None:
+        xbar = x.mean()
+    acf = np.correlate(x - xbar, x - xbar, mode="same")
+    return acf[len(x) // 2 :] / (((x - xbar) * (x - xbar)).sum() if normalize else 1)
+
+
+acf_vsr = autocorrelate(mts_output["pot_component(1)"][50:])
+acf_vlr = autocorrelate(
+    (mts_output["pot_component(0)"] - mts_output["pot_component(1)"])[50:]
+)
+
+fig, ax = plt.subplots(1, 1, constrained_layout=True, figsize=(5, 2.5))
+ax.plot(
+    mts_output["time"][: len(acf_vsr)],
+    acf_vsr,
+    "r-",
+    label=r"$V_\mathrm{sr}$",
+)
+ax.plot(
+    mts_output["time"][: len(acf_vlr)],
+    acf_vlr,
+    "b-",
+    label=r"$V_\mathrm{lr}$",
+)
+ax.legend()
+ax.set_xlabel(r"$t$ / ps")
+ax.set_ylabel(r"$c_{VV}$")
+
+# %%
+# The equilibration is slow due to the weak thermostat, but the two
+# trajectories both equilibrate to 300 K. The difference in potential
+# energy is not significant, because of the slow convergence of
+# the potential energy in liquid water.
+
+fig, ax = plt.subplots(1, 2, constrained_layout=True, figsize=(8, 3))
+ax[1].plot(mts_output["time"], mts_output["potential"], "b-", label="MTS")
+ax[1].plot(md_output["time"], md_output["potential"], "c.", label="MD")
+ax[1].set_xlabel("t / ps")
+ax[1].set_ylabel("U / eV")
+ax[0].plot(mts_output["time"], mts_output["temperature"], "r-", label="MTS")
+ax[0].plot(md_output["time"], md_output["temperature"], "m.", label="MD")
+ax[0].set_xlabel("t / ps")
+ax[0].set_ylabel("T / K")
+ax[0].legend()
+ax[1].legend()
+
+# %%
+# RPC/MTS simulation
+# ------------------
+#
+# Now let's get to the full beast. The input for the RCP/MTS simulation is
+# `h2o_rpc-mts.xml`. The setup is rather subtle,
+# because we will use the F90 driver that implements the full
+# q-TIP4P/f potential (with `-m qtip4pf`) and the intra-molecular part
+# (with `-m qtip4pf-sr`). This means that we will have to compute
+# the slowly-varying part as :math:`V_\mathrm{full}-V_\mathrm{sr}`.
+# Let's look at the key sections in the input file. Much as for the
+# MTS setup, the simulation includes two `ffsocket` sections
+# - one will be used with the `qtip4pf` driver and the other with `qtip4pf-sr`.
+
+# Open and read the XML file
+with open("data/h2o_rpc-mts.xml", "r") as file:
+    lines = file.readlines()
+
+for line in lines[7:13]:
+    print(line, end="")
+
+# %%
+# The `<forces>` section is where the magic happens.
+# There are three components here.
+# The first computes a full `qtip4pf` potential,
+# and is computed on a contraction to 2 beads, as
+# indicated by the `nbeads='2'` attribute.
+# A second component is also evaluated on a
+# contracted ring polymer, and is used to subtract
+# the short-range component to leave the (smoother) long-range part.
+# This is achieved linking to the `qtip4pf-sr` forcefield,
+# and using the attribute `weight='-1'` to subtract the
+# term from the total potential.
+# Finally, there is another `qtip4pf-sr` component,
+# that is evaluated on the full `nbeads='8'` ring polymer.
+# The result is a RPC setup in which the smooth
+# (Lennard-Jones + Coulomb) part of the potential
+# is contracted on 2 replicas, and the fast part is
+# computed on 8 replicas, which (thanks to the use of
+# a PIGLET thermostat) is enough to achieve a good
+# degree of convergence for water at 300 K.
+#
+# Each `<force>` block also contains a `<mts_weights>` section,
+# which is different from that used for the MTS simulation, because
+# we now have a separate force component to subtract from the full
+# potential, which is computed on the contracted ring polymer.
+#
+
+for line in lines[18:29]:
+    print(line, end="")
+
+# %%
+# It remains to specify the MTS setup. In this case,
+# we use an outer time step of 1 fs (twice the typical
+# time step for room temperature water) and a splitting
+# with `M=2`, so the fast forces are computed every 0.5
+# fs. Compared to the classical MTS setup, we need a
+# finer-grained integration because of the ring-polymer
+# dynamics and because of the use of PIGLET, that requires
+# a short time step to integrate accurately the Generalized
+# Langevin equation. Still, even this splitting reduces by a
+# factor of 2 the evaluations of the long-range potential.
+#
+
+for line in lines[34:36]:
+    print(line, end="")
+
+# %%
+# Finally, we are ready to run! We launch i-PI, and then
+# execute two instances of the full potential
+# (using `-m qtip4pf` and the correct socket address)
+# and four instances of the short-range component,
+# that is evaluated on the full ring polymer.
+# This will take some time...
+# The correct `bash` commands are:
+#
+# .. code-block:: bash
+#
+#    PYTHONUNBUFFERED=1 i-pi h2o_rpc-mts.xml &> log.rpc-mts &
+#    sleep 5
+#    for i in `seq 1 2`; do
+#       i-pi-driver -u -a qtip4pf-full -m qtip4pf -v &> log.driver-full.$i &
+#    done
+#    for i in `seq 1 4`; do
+#       i-pi-driver -u -a qtip4pf-sr -m qtip4pf-sr -v &> log.driver-sr.$i &
+#    done
+#    wait
+#
+
+ipi_process = None
+if not os.path.exists("rpc-mts.out"):
+    ipi_process = subprocess.Popen(["i-pi", "data/h2o_rpc-mts.xml"])
+    time.sleep(5)  # wait for i-PI to start
+    lmp_process0 = [
+        subprocess.Popen(["i-pi-driver", "-u", "-a", "qtip4pf-full", "-m", "qtip4pf"])
+        for i in range(2)
+    ]
+    lmp_process1 = [
+        subprocess.Popen(["i-pi-driver", "-u", "-a", "qtip4pf-sr", "-m", "qtip4pf-sr"])
+        for i in range(4)
+    ]
+
+# %%
+# If you run this in a notebook, you can go ahead and start loading
+# output files *before* i-PI and the drivers have finished running, by
+# skipping this cell
+
+if ipi_process is not None:
+    ipi_process.wait()
+    lmp_process0[0].wait()
+    lmp_process0[1].wait()
+    for i in range(4):
+        lmp_process1[i].wait()
+
+# %%
+# Analysis of results
+# ~~~~~~~~~~~~~~~~~~~
+#
+# Let's read the results from the reference and RPC/MTS
+# simulations and analyze them
+#
+
+pimd_output, pimd_desc = ipi.read_output("pimd.out")
+rpcmts_output, rpcmts_desc = ipi.read_output("rpc-mts.out")
+
+# %%
+# Let's start looking at the long-range/contracted and short-range components
+# of the potential. Here the long-range part is the sum of the first two components
+# of the potential, since the second enters with a negative weight.
+# We don't see a clear time-scale separation here, because of the very
+# aggressive PIGLET thermostat, that adds noise on top of the physical dynamics.
+# This is not a major issue, because it only affects the dynamics of the momenta,
+# but it means we cannot easily check for time scale separation
+# when using advanced thermostatting schemes.
+#
+
+fig, ax = plt.subplots(1, 1, constrained_layout=True, figsize=(5, 2.5))
+ax.plot(
+    rpcmts_output["time"],
+    (rpcmts_output["pot_component(0)"] - rpcmts_output["pot_component(1)"])
+    - (rpcmts_output["pot_component(0)"] - rpcmts_output["pot_component(1)"])[10],
+    "b-",
+    label=r"$V_{\mathrm{lr}}$",
+)
+ax.plot(
+    rpcmts_output["time"],
+    rpcmts_output["pot_component(2)"] - rpcmts_output["pot_component(2)"][10],
+    "r-",
+    label=r"$V_{\mathrm{sr}}$",
+)
+ax.set_xlabel("t / ps")
+ax.set_ylabel("U / eV")
+ax.set_xlim(1.0, 1.5)
+ax.set_ylim(-2, 2)
+ax.legend()
+
+# %%
+# Simulations reach equilibrium faster than for the (weakly thermostatted)
+# classical simulation, and even though the agreement between PIMD and the
+# RPC+MTS run is not perfect, it is very good,
+# in comparison with the major discrepancy between classical and quantum averages.
+#
+
+fig, ax = plt.subplots(1, 2, constrained_layout=True, figsize=(8, 3))
+ax[0].plot(md_output["time"], md_output["potential"], "b-", label="MD")
+ax[0].plot(pimd_output["time"], pimd_output["potential"], "r-", label="PIMD")
+ax[0].plot(rpcmts_output["time"], rpcmts_output["potential"], "m.", label="RPC-MTS")
+ax[0].set_xlabel("t / ps")
+ax[0].set_ylabel("U / eV")
+ax[1].plot(md_output["time"], md_output["kinetic_md"], "b-", label="MD")
+ax[1].plot(pimd_output["time"], pimd_output["kinetic_cv"], "r-", label="PIMD")
+ax[1].plot(rpcmts_output["time"], rpcmts_output["kinetic_cv"], "m.", label="RPC-MTS")
+ax[1].set_xlabel("t / ps")
+ax[1].set_ylabel("K / eV")
+ax[0].legend()
+
+# %%
+# RPC+MTS simulations generate
+# a distribution of structures at the highest path integral
+# resolution, and can be used to compute all sorts of
+# structural properties.
+#
+
+# loads structures, discarding unused atom properties
+warnings.filterwarnings("ignore", ".*residuenumbers array.*")
+pi_frames = [ipi.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]
+    for k in range(1, 8):
+        f += pi_frames[k][idx_f]
+    f.info = {}
+    f.arrays = {"positions": f.positions, "numbers": f.numbers}
+    frames.append(f)
+
+
+chemiscope.show(
+    frames=frames,
+    properties={
+        "t": {
+            "values": rpcmts_output["time"][::25],
+            "units": "ps",
+            "target": "structure",
+        },
+        "U": {
+            "values": rpcmts_output["potential"][::25],
+            "units": "eV",
+            "target": "structure",
+        },
+        "K": {
+            "values": rpcmts_output["kinetic_cv"][::25],
+            "units": "eV",
+            "target": "structure",
+        },
+    },
+    settings=chemiscope.quick_settings(
+        x="t",
+        y="K",
+        color="U",
+        structure_settings={
+            "bonds": False,
+            "unitCell": True,
+        },
+        trajectory=True,
+    ),
+)
diff --git a/examples/pi-mts-rpc/pimd-mts-integrator.png b/examples/pi-mts-rpc/pimd-mts-integrator.png
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diff --git a/examples/pi-mts-rpc/pimd-mts-pots.png b/examples/pi-mts-rpc/pimd-mts-pots.png
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diff --git a/examples/pi-mts-rpc/pimd-mts-rpc copy.png b/examples/pi-mts-rpc/pimd-mts-rpc copy.png
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