From 3e89b270fdf842defffd1e91127b86bc6c26cf25 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Fri, 13 Oct 2017 13:25:02 -0400
Subject: [PATCH] Update Colvars to version 2017-10-11
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Notable features are the umbrella-integration based free energy estimator for
eABF, and the traditional thermodynamic integration estimator now available
for umbrella sampling, SMD, metadynamics.  Also included are several small fixes.

Below is a list of relevant commits in the Colvars repository since the last update.

321d06a 2017-10-10 Add macros to manage colvarscript commands [Giacomo Fiorin]
26c3bec 2017-10-09 Document coming availability of Lepton in LAMMPS [Giacomo Fiorin]
cc8f249 2017-10-04 Clarify that SMP depends on code build [Giacomo Fiorin]
0b2ffac 2017-10-04 Summarize colvar definition options, clarify some details [Giacomo Fiorin]
28002e0 2017-10-01 Separate writing of restart file from other output (e.g. PMFs) [Giacomo Fiorin]
92f7c1d 2017-10-01 Deprecate colvarsTrajAppend [Giacomo Fiorin]
12a707f 2017-09-26 Accurate Jacobian calculation for RMSD variants [Jérôme Hénin]
fe389c9 2017-09-21 Allow subtractAppliedForce with extended-L again [Jérôme Hénin]
c050ce0 2017-09-18 Silence compiler warnings, remove Tabs [Giacomo Fiorin]
cb41905 2017-01-11 Add base class for TI estimator in other biases than ABF [Giacomo Fiorin]
a1bc676 2017-09-14 Avoid writing to unopened traj file [Jérôme Hénin]
b58d8cd 2017-09-08 Function to check for overlapping groups [Jérôme Hénin]
1e5efec 2017-09-07 Check for overlapping groups in coordNum [Jérôme Hénin]
03a61a4 2017-04-06 Add UI-based estimator [fhh2626]
ae43754 2017-08-17 Fix outputCenters parsing [Josh Vermaas]
1619e0e 2017-08-14 Delete static feature arrays in cvm destructor [Jérôme Hénin]
---
 doc/src/PDF/colvars-refman-lammps.pdf         | Bin 570258 -> 579411 bytes
 lib/colvars/Makefile.common                   |   3 +-
 lib/colvars/Makefile.deps                     |  11 +-
 lib/colvars/colvar.cpp                        |  23 +-
 lib/colvars/colvar.h                          |  15 +-
 lib/colvars/colvar_UIestimator.h              | 736 ++++++++++++++++++
 lib/colvars/colvaratoms.cpp                   |  12 +
 lib/colvars/colvaratoms.h                     |  10 +
 lib/colvars/colvarbias.cpp                    | 264 ++++++-
 lib/colvars/colvarbias.h                      |  56 ++
 lib/colvars/colvarbias_abf.cpp                |  61 +-
 lib/colvars/colvarbias_abf.h                  |   7 +
 lib/colvars/colvarbias_meta.cpp               |  48 +-
 lib/colvars/colvarbias_meta.h                 |  10 +-
 lib/colvars/colvarbias_restraint.cpp          |  98 ++-
 lib/colvars/colvarbias_restraint.h            |  11 +-
 lib/colvars/colvarcomp.h                      |   7 +-
 lib/colvars/colvarcomp_coordnums.cpp          |   6 +
 lib/colvars/colvarcomp_distances.cpp          |  13 +-
 lib/colvars/colvardeps.cpp                    |  23 +-
 lib/colvars/colvardeps.h                      |  10 +-
 lib/colvars/colvargrid.h                      |   9 +
 lib/colvars/colvarmodule.cpp                  | 114 +--
 lib/colvars/colvarmodule.h                    |  15 +-
 lib/colvars/colvarproxy.cpp                   | 103 ++-
 lib/colvars/colvarproxy.h                     |   8 +
 lib/colvars/colvars_version.h                 |   2 +-
 lib/colvars/colvarscript.cpp                  |  44 +-
 lib/colvars/colvarscript.h                    | 232 +++++-
 lib/colvars/colvartypes.h                     |   2 +-
 src/USER-COLVARS/colvarproxy_lammps.cpp       |  92 +--
 src/USER-COLVARS/colvarproxy_lammps.h         |  22 +-
 src/USER-COLVARS/colvarproxy_lammps_version.h |   2 +-
 src/USER-COLVARS/fix_colvars.cpp              |   1 +
 34 files changed, 1795 insertions(+), 275 deletions(-)
 create mode 100644 lib/colvars/colvar_UIestimator.h

diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf
index ad15752107cc006471cc4b3e7a400aa1658f26e2..ef1ed3b54577643d29722a9a176cf5b683d75006 100644
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diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common
index 5e2f0f268e..e3fa4662e6 100644
--- a/lib/colvars/Makefile.common
+++ b/lib/colvars/Makefile.common
@@ -59,8 +59,7 @@ LEPTON_OBJS = \
 COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_OBJS)
 
 %.o: %.cpp
-	$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) \
-	-Ilepton/include -DLEPTON -c -o $@ $<
+	$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) -Ilepton/include -DLEPTON -c -o $@ $<
 
 $(COLVARS_LIB):	Makefile.deps $(COLVARS_OBJS)
 	$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) $(LEPTON_OBJS)
diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps
index fec7b2be12..e0c768dbc9 100644
--- a/lib/colvars/Makefile.deps
+++ b/lib/colvars/Makefile.deps
@@ -14,7 +14,7 @@ $(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \
  lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
  lepton/include/lepton/Exception.h \
  lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarbias_abf.h colvarbias.h colvargrid.h
+ colvarbias_abf.h colvarbias.h colvargrid.h colvar_UIestimator.h
 $(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \
  colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
  colvarbias_alb.h colvar.h colvarparse.h colvardeps.h \
@@ -39,7 +39,8 @@ $(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \
  lepton/include/lepton/ExpressionTreeNode.h \
  lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
  lepton/include/lepton/Exception.h \
- lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h
+ lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
+ colvargrid.h
 $(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \
  colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvar.h colvarparse.h colvardeps.h \
@@ -198,9 +199,9 @@ $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \
  lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
  lepton/include/lepton/Exception.h \
  lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
- colvarbias.h colvarbias_abf.h colvargrid.h colvarbias_alb.h \
- colvarbias_histogram.h colvarbias_meta.h colvarbias_restraint.h \
- colvarscript.h colvaratoms.h
+ colvarbias.h colvarbias_abf.h colvargrid.h colvar_UIestimator.h \
+ colvarbias_alb.h colvarbias_histogram.h colvarbias_meta.h \
+ colvarbias_restraint.h colvarscript.h colvaratoms.h colvarcomp.h
 $(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \
  colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
  colvarparse.h
diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp
index d23bd852aa..d1a398ce4d 100644
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@@ -1008,6 +1008,8 @@ int colvar::calc()
 
 int colvar::calc_cvcs(int first_cvc, size_t num_cvcs)
 {
+  colvarproxy *proxy = cvm::main()->proxy;
+
   int error_code = COLVARS_OK;
   if (cvm::debug())
     cvm::log("Calculating colvar \""+this->name+"\", components "+
@@ -1018,14 +1020,18 @@ int colvar::calc_cvcs(int first_cvc, size_t num_cvcs)
     return error_code;
   }
 
-  if (cvm::step_relative() > 0) {
-    // Total force depends on Jacobian derivative from previous timestep
+  if ((cvm::step_relative() > 0) && (!proxy->total_forces_same_step())){
+    // Use Jacobian derivative from previous timestep
     error_code |= calc_cvc_total_force(first_cvc, num_cvcs);
   }
   // atom coordinates are updated by the next line
   error_code |= calc_cvc_values(first_cvc, num_cvcs);
   error_code |= calc_cvc_gradients(first_cvc, num_cvcs);
   error_code |= calc_cvc_Jacobians(first_cvc, num_cvcs);
+  if (proxy->total_forces_same_step()){
+    // Use Jacobian derivative from this timestep
+    error_code |= calc_cvc_total_force(first_cvc, num_cvcs);
+  }
 
   if (cvm::debug())
     cvm::log("Done calculating colvar \""+this->name+"\".\n");
@@ -1043,6 +1049,7 @@ int colvar::collect_cvc_data()
 
   if (cvm::step_relative() > 0) {
     // Total force depends on Jacobian derivative from previous timestep
+    // collect_cvc_total_forces() uses the previous value of jd
     error_code |= collect_cvc_total_forces();
   }
   error_code |= collect_cvc_values();
@@ -1471,9 +1478,15 @@ cvm::real colvar::update_forces_energy()
     // Coupling force is a slow force, to be applied to atomic coords impulse-style
     f *= cvm::real(time_step_factor);
 
-    // The total force acting on the extended variable is f_ext
-    // This will be used in the next timestep
-    ft_reported = f_ext;
+    if (is_enabled(f_cv_subtract_applied_force)) {
+      // Report a "system" force without the biases on this colvar
+      // that is, just the spring force
+      ft_reported = (-0.5 * ext_force_k) * this->dist2_lgrad(xr, x);
+    } else {
+      // The total force acting on the extended variable is f_ext
+      // This will be used in the next timestep
+      ft_reported = f_ext;
+    }
 
     // leapfrog: starting from x_i, f_i, v_(i-1/2)
     vr  += (0.5 * dt) * f_ext / ext_mass;
diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h
index dfa9e093a5..20dad2771b 100644
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@@ -60,7 +60,10 @@ public:
 
   /// \brief Current actual value (not extended DOF)
   colvarvalue const & actual_value() const;
-
+  
+  /// \brief Force constant of the spring
+  cvm::real const & force_constant() const;
+   
   /// \brief Current velocity (previously set by calc() or by read_traj())
   colvarvalue const & velocity() const;
 
@@ -96,6 +99,12 @@ public:
   {
     return cv_features;
   }
+  static void delete_features() {
+    for (size_t i=0; i < cv_features.size(); i++) {
+      delete cv_features[i];
+    }
+    cv_features.clear();
+  }
 
   /// Implements possible actions to be carried out
   /// when a given feature is enabled
@@ -592,6 +601,10 @@ public:
   }
 };
 
+inline cvm::real const & colvar::force_constant() const
+{
+  return ext_force_k;
+}
 
 inline colvarvalue const & colvar::value() const
 {
diff --git a/lib/colvars/colvar_UIestimator.h b/lib/colvars/colvar_UIestimator.h
new file mode 100644
index 0000000000..2fb250b71d
--- /dev/null
+++ b/lib/colvars/colvar_UIestimator.h
@@ -0,0 +1,736 @@
+// -*- c++ -*-
+
+// This file is part of the Collective Variables module (Colvars).
+// The original version of Colvars and its updates are located at:
+// https://github.com/colvars/colvars
+// Please update all Colvars source files before making any changes.
+// If you wish to distribute your changes, please submit them to the
+// Colvars repository at GitHub.
+
+#ifndef COLVAR_UIESTIMATOR_H
+#define COLVAR_UIESTIMATOR_H
+
+#include <cmath>
+#include <vector>
+#include <iostream>
+#include <fstream>
+#include <string>
+
+#include <typeinfo>
+
+// only for colvar module!
+// when integrated into other code, just remove this line and "...cvm::backup_file(...)"
+#include "colvarmodule.h"
+
+namespace UIestimator {
+    const int Y_SIZE = 21;            // defines the range of extended CV with respect to a given CV
+                                      // For example, CV=10, width=1, Y_SIZE=21, then eCV=[0-20], having a size of 21
+    const int HALF_Y_SIZE = 10;
+    const int EXTENDED_X_SIZE = HALF_Y_SIZE;
+    const double EPSILON = 0.000001;   // for comparison of float numbers
+
+    class n_matrix {   // Stores the distribution matrix of n(x,y)
+
+    public:
+        n_matrix() {}
+        n_matrix(const std::vector<double> & lowerboundary,   // lowerboundary of x
+            const std::vector<double> & upperboundary,   // upperboundary of
+            const std::vector<double> & width,           // width of x
+            const int y_size) {          // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered
+
+            int i;
+
+            this->lowerboundary = lowerboundary;
+            this->upperboundary = upperboundary;
+            this->width = width;
+            this->dimension = lowerboundary.size();
+            this->y_size = y_size;     // keep in mind the internal (spare) matrix is stored in diagonal form
+            this->y_total_size = int(pow(y_size, dimension) + EPSILON);
+
+            // the range of the matrix is [lowerboundary, upperboundary]
+            x_total_size = 1;
+            for (i = 0; i < dimension; i++) {
+                x_size.push_back(int((upperboundary[i] - lowerboundary[i]) / width[i] + EPSILON));
+                x_total_size *= x_size[i];
+            }
+
+            // initialize the internal matrix
+            matrix.reserve(x_total_size);
+            for (i = 0; i < x_total_size; i++) {
+                matrix.push_back(std::vector<int>(y_total_size, 0));
+            }
+
+            temp.resize(dimension);
+        }
+
+        int inline get_value(const std::vector<double> & x, const std::vector<double> & y) {
+            return matrix[convert_x(x)][convert_y(x, y)];
+        }
+
+        void inline set_value(const std::vector<double> & x, const std::vector<double> & y, const int value) {
+            matrix[convert_x(x)][convert_y(x,y)] = value;
+        }
+
+        void inline increase_value(const std::vector<double> & x, const std::vector<double> & y, const int value) {
+            matrix[convert_x(x)][convert_y(x,y)] += value;
+        }
+
+    private:
+        std::vector<double> lowerboundary;
+        std::vector<double> upperboundary;
+        std::vector<double> width;
+        int dimension;
+        std::vector<int> x_size;       // the size of x in each dimension
+        int x_total_size;              // the size of x of the internal matrix
+        int y_size;                    // the size of y in each dimension
+        int y_total_size;              // the size of y of the internal matrix
+
+        std::vector<std::vector<int> > matrix;  // the internal matrix
+
+        std::vector<int> temp;         // this vector is used in convert_x and convert_y to save computational resource
+
+        int i, j;
+
+        int convert_x(const std::vector<double> & x) {       // convert real x value to its interal index
+            for (i = 0; i < dimension; i++) {
+                temp[i] = int((x[i] - lowerboundary[i]) / width[i] + EPSILON);
+            }
+
+            int index = 0;
+            for (i = 0; i < dimension; i++) {
+                if (i + 1 < dimension) {
+                    int x_temp = 1;
+                    for (j = i + 1; j < dimension; j++)
+                        x_temp *= x_size[j];
+                    index += temp[i] * x_temp;
+                }
+                else
+                    index += temp[i];
+            }
+            return index;
+        }
+
+        int convert_y(const std::vector<double> & x, const std::vector<double> & y) {       // convert real y value to its interal index
+
+            int i;
+
+            for (i = 0; i < dimension; i++) {
+                temp[i] = round((round(y[i] / width[i] + EPSILON) - round(x[i] / width[i] + EPSILON)) + (y_size - 1) / 2 + EPSILON);
+            }
+
+            int index = 0;
+            for (i = 0; i < dimension; i++) {
+                if (i + 1 < dimension)
+                    index += temp[i] * int(pow(y_size, dimension - i - 1) + EPSILON);
+                else
+                    index += temp[i];
+            }
+            return index;
+        }
+
+        double round(double r) {
+            return (r > 0.0) ? floor(r + 0.5) : ceil(r - 0.5);
+        }
+    };
+
+    // vector, store the sum_x, sum_x_square, count_y
+    template <typename T>
+    class n_vector {
+
+    public:
+        n_vector() {}
+        n_vector(const std::vector<double> & lowerboundary,   // lowerboundary of x
+            const std::vector<double> & upperboundary,   // upperboundary of
+            const std::vector<double> & width,                // width of x
+            const int y_size,           // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered
+            const T & default_value) {         //   the default value of T
+
+            this->width = width;
+            this->dimension = lowerboundary.size();
+
+            x_total_size = 1;
+            for (int i = 0; i < dimension; i++) {
+                this->lowerboundary.push_back(lowerboundary[i] - (y_size - 1) / 2 * width[i] - EPSILON);
+                this->upperboundary.push_back(upperboundary[i] + (y_size - 1) / 2 * width[i] + EPSILON);
+
+                x_size.push_back(int((this->upperboundary[i] - this->lowerboundary[i]) / this->width[i] + EPSILON));
+                x_total_size *= x_size[i];
+            }
+
+            // initialize the internal vector
+            vector.resize(x_total_size, default_value);
+
+            temp.resize(dimension);
+        }
+
+        const T inline get_value(const std::vector<double> & x) {
+            return vector[convert_x(x)];
+        }
+
+        void inline set_value(const std::vector<double> & x, const T value) {
+            vector[convert_x(x)] = value;
+        }
+
+        void inline increase_value(const std::vector<double> & x, const T value) {
+            vector[convert_x(x)] += value;
+        }
+    private:
+        std::vector<double> lowerboundary;
+        std::vector<double> upperboundary;
+        std::vector<double> width;
+        int dimension;
+        std::vector<int> x_size;       // the size of x in each dimension
+        int x_total_size;              // the size of x of the internal matrix
+
+        std::vector<T> vector;  // the internal vector
+
+        std::vector<int> temp;         // this vector is used in convert_x and convert_y to save computational resource
+
+        int convert_x(const std::vector<double> & x) {       // convert real x value to its interal index
+
+            int i, j;
+
+            for (i = 0; i < dimension; i++) {
+                temp[i] = int((x[i] - lowerboundary[i]) / width[i] + EPSILON);
+            }
+
+            int index = 0;
+            for (i = 0; i < dimension; i++) {
+                if (i + 1 < dimension) {
+                    int x_temp = 1;
+                    for (j = i + 1; j < dimension; j++)
+                        x_temp *= x_size[j];
+                    index += temp[i] * x_temp;
+                }
+                else
+                    index += temp[i];
+            }
+            return index;
+        }
+    };
+
+    class UIestimator {     // the implemension of UI estimator
+
+    public:
+        UIestimator() {}
+
+        //called when (re)start an eabf simulation
+        UIestimator(const std::vector<double> & lowerboundary,
+            const std::vector<double> & upperboundary,
+            const std::vector<double> & width,
+            const std::vector<double> & krestr,                // force constant in eABF
+            const std::string & output_filename,              // the prefix of output files
+            const int output_freq,
+            const bool restart,                              // whether restart from a .count and a .grad file
+            const std::vector<std::string> & input_filename,   // the prefixes of input files
+            const double temperature) {
+
+            // initialize variables
+            this->lowerboundary = lowerboundary;
+            this->upperboundary = upperboundary;
+            this->width = width;
+            this->krestr = krestr;
+            this->output_filename = output_filename;
+            this->output_freq = output_freq;
+            this->restart = restart;
+            this->input_filename = input_filename;
+            this->temperature = temperature;
+
+            int i, j;
+
+            dimension = lowerboundary.size();
+
+            for (i = 0; i < dimension; i++) {
+                sum_x.push_back(n_vector<double>(lowerboundary, upperboundary, width, Y_SIZE, 0.0));
+                sum_x_square.push_back(n_vector<double>(lowerboundary, upperboundary, width, Y_SIZE, 0.0));
+
+                x_av.push_back(n_vector<double>(lowerboundary, upperboundary, width, Y_SIZE, 0.0));
+                sigma_square.push_back(n_vector<double>(lowerboundary, upperboundary, width, Y_SIZE, 0.0));
+            }
+
+            count_y = n_vector<int>(lowerboundary, upperboundary, width, Y_SIZE, 0);
+            distribution_x_y = n_matrix(lowerboundary, upperboundary, width, Y_SIZE);
+
+            grad = n_vector<std::vector<double> >(lowerboundary, upperboundary, width, 1, std::vector<double>(dimension, 0.0));
+            count = n_vector<int>(lowerboundary, upperboundary, width, 1, 0);
+
+            written = false;
+            written_1D = false;
+
+            if (dimension == 1) {
+                std::vector<double> upperboundary_temp = upperboundary;
+                upperboundary_temp[0] = upperboundary[0] + width[0];
+                oneD_pmf = n_vector<double>(lowerboundary, upperboundary_temp, width, 1, 0.0);
+            }
+
+            if (restart == true) {
+                input_grad = n_vector<std::vector<double> >(lowerboundary, upperboundary, width, 1, std::vector<double>(dimension, 0.0));
+                input_count = n_vector<int>(lowerboundary, upperboundary, width, 1, 0);
+
+                // initialize input_Grad and input_count
+                // the loop_flag is a n-dimensional vector, increae from lowerboundary to upperboundary when looping
+                std::vector<double> loop_flag(dimension, 0);
+                for (i = 0; i < dimension; i++) {
+                    loop_flag[i] = lowerboundary[i];
+                }
+
+                i = 0;
+                while (i >= 0) {
+                    for (j = 0; j < dimension; j++) {
+                        input_grad.set_value(loop_flag, std::vector<double>(dimension,0));
+                    }
+                    input_count.set_value(loop_flag, 0);
+
+                    // iterate over any dimensions
+                    i = dimension - 1;
+                    while (i >= 0) {
+                        loop_flag[i] += width[i];
+                        if (loop_flag[i] > upperboundary[i] - width[i] + EPSILON) {
+                            loop_flag[i] = lowerboundary[i];
+                            i--;
+                        }
+                        else
+                            break;
+                    }
+                }
+                read_inputfiles(input_filename);
+            }
+        }
+
+        ~UIestimator() {}
+
+        // called from MD engine every step
+        bool update(const int step, std::vector<double> x, std::vector<double> y) {
+
+            int i;
+
+            if (step % output_freq == 0) {
+                calc_pmf();
+                write_files();
+                //write_interal_data();
+            }
+
+            for (i = 0; i < dimension; i++) {
+                // for dihedral RC, it is possible that x = 179 and y = -179, should correct it
+                // may have problem, need to fix
+                if (x[i] > 150 && y[i] < -150) {
+                    y[i] += 360;
+                }
+                if (x[i] < -150 && y[i] > 150) {
+                    y[i] -= 360;
+                }
+
+                if (x[i] < lowerboundary[i] - EXTENDED_X_SIZE * width[i] + EPSILON || x[i] > upperboundary[i] + EXTENDED_X_SIZE * width[i] - EPSILON \
+                    || y[i] - x[i] < -HALF_Y_SIZE * width[i] + EPSILON || y[i] - x[i] > HALF_Y_SIZE * width[i] - EPSILON \
+                    || y[i] - lowerboundary[i] < -HALF_Y_SIZE * width[i] + EPSILON || y[i] - upperboundary[i] > HALF_Y_SIZE * width[i] - EPSILON)
+                    return false;
+            }
+
+            for (i = 0; i < dimension; i++) {
+                sum_x[i].increase_value(y, x[i]);
+                sum_x_square[i].increase_value(y, x[i] * x[i]);
+            }
+            count_y.increase_value(y, 1);
+
+            for (i = 0; i < dimension; i++) {
+                // adapt colvars precision
+                if (x[i] < lowerboundary[i] + EPSILON || x[i] > upperboundary[i] - EPSILON)
+                    return false;
+            }
+            distribution_x_y.increase_value(x, y, 1);
+
+            return true;
+        }
+
+        // update the output_filename
+        void update_output_filename(const std::string& filename) {
+            output_filename = filename;
+        }
+
+    private:
+        std::vector<n_vector<double> > sum_x;                        // the sum of x in each y bin
+        std::vector<n_vector<double> > sum_x_square;                 // the sum of x in each y bin
+        n_vector<int> count_y;                              // the distribution of y
+        n_matrix distribution_x_y;   // the distribution of <x, y> pair
+
+        int dimension;
+
+        std::vector<double> lowerboundary;
+        std::vector<double> upperboundary;
+        std::vector<double> width;
+        std::vector<double> krestr;
+        std::string output_filename;
+        int output_freq;
+        bool restart;
+        std::vector<std::string> input_filename;
+        double temperature;
+
+        n_vector<std::vector<double> > grad;
+        n_vector<int> count;
+
+        n_vector<double> oneD_pmf;
+
+        n_vector<std::vector<double> > input_grad;
+        n_vector<int> input_count;
+
+        // used in double integration
+        std::vector<n_vector<double> > x_av;
+        std::vector<n_vector<double> > sigma_square;
+
+        bool written;
+        bool written_1D;
+
+        // calculate gradients from the internal variables
+        void calc_pmf() {
+            int norm;
+            int i, j, k;
+
+            std::vector<double> loop_flag(dimension, 0);
+            for (i = 0; i < dimension; i++) {
+                loop_flag[i] = lowerboundary[i] - HALF_Y_SIZE * width[i];
+            }
+
+            i = 0;
+            while (i >= 0) {
+                norm = count_y.get_value(loop_flag) > 0 ? count_y.get_value(loop_flag) : 1;
+                for (j = 0; j < dimension; j++) {
+                    x_av[j].set_value(loop_flag, sum_x[j].get_value(loop_flag) / norm);
+                    sigma_square[j].set_value(loop_flag, sum_x_square[j].get_value(loop_flag) / norm - x_av[j].get_value(loop_flag) * x_av[j].get_value(loop_flag));
+                }
+
+                // iterate over any dimensions
+                i = dimension - 1;
+                while (i >= 0) {
+                    loop_flag[i] += width[i];
+                    if (loop_flag[i] > upperboundary[i] + HALF_Y_SIZE * width[i] - width[i] + EPSILON) {
+                        loop_flag[i] = lowerboundary[i] - HALF_Y_SIZE * width[i];
+                        i--;
+                    }
+                    else
+                        break;
+                }
+            }
+
+            // double integration
+            std::vector<double> av(dimension, 0);
+            std::vector<double> diff_av(dimension, 0);
+
+            std::vector<double> loop_flag_x(dimension, 0);
+            std::vector<double> loop_flag_y(dimension, 0);
+            for (i = 0; i < dimension; i++) {
+                loop_flag_x[i] = lowerboundary[i];
+                loop_flag_y[i] = loop_flag_x[i] - HALF_Y_SIZE * width[i];
+            }
+
+            i = 0;
+            while (i >= 0) {
+                norm = 0;
+                for (k = 0; k < dimension; k++) {
+                    av[k] = 0;
+                    diff_av[k] = 0;
+                    loop_flag_y[k] = loop_flag_x[k] - HALF_Y_SIZE * width[k];
+                }
+
+                int j = 0;
+                while (j >= 0) {
+                    norm += distribution_x_y.get_value(loop_flag_x, loop_flag_y);
+                    for (k = 0; k < dimension; k++) {
+                        if (sigma_square[k].get_value(loop_flag_y) > EPSILON || sigma_square[k].get_value(loop_flag_y) < -EPSILON)
+                            av[k] += distribution_x_y.get_value(loop_flag_x, loop_flag_y) * ( (loop_flag_x[k] + 0.5 * width[k]) - x_av[k].get_value(loop_flag_y)) / sigma_square[k].get_value(loop_flag_y);
+
+                        diff_av[k] += distribution_x_y.get_value(loop_flag_x, loop_flag_y) * (loop_flag_x[k] - loop_flag_y[k]);
+                    }
+
+                    // iterate over any dimensions
+                    j = dimension - 1;
+                    while (j >= 0) {
+                        loop_flag_y[j] += width[j];
+                        if (loop_flag_y[j] > loop_flag_x[j] + HALF_Y_SIZE * width[j] - width[j] + EPSILON) {
+                            loop_flag_y[j] = loop_flag_x[j] - HALF_Y_SIZE * width[j];
+                            j--;
+                        }
+                        else
+                            break;
+                    }
+                }
+
+                std::vector<double> grad_temp(dimension, 0);
+                for (k = 0; k < dimension; k++) {
+                    diff_av[k] /= (norm > 0 ? norm : 1);
+                    av[k] = cvm::boltzmann() * temperature * av[k] / (norm > 0 ? norm : 1);
+                    grad_temp[k] = av[k] - krestr[k] * diff_av[k];
+                }
+                grad.set_value(loop_flag_x, grad_temp);
+                count.set_value(loop_flag_x, norm);
+
+                // iterate over any dimensions
+                i = dimension - 1;
+                while (i >= 0) {
+                    loop_flag_x[i] += width[i];
+                    if (loop_flag_x[i] > upperboundary[i] - width[i] + EPSILON) {
+                        loop_flag_x[i] = lowerboundary[i];
+                        i--;
+                    }
+                    else
+                        break;
+                }
+            }
+        }
+
+
+        // calculate 1D pmf
+        void calc_1D_pmf()
+        {
+            std::vector<double> last_position(1, 0);
+            std::vector<double> position(1, 0);
+
+            double min = 0;
+            double dG = 0;
+            double i;
+
+            oneD_pmf.set_value(lowerboundary, 0);
+            last_position = lowerboundary;
+            for (i = lowerboundary[0] + width[0]; i < upperboundary[0] + EPSILON; i += width[0]) {
+                position[0] = i + EPSILON;
+                if (restart == false || input_count.get_value(last_position) == 0) {
+                    dG = oneD_pmf.get_value(last_position) + grad.get_value(last_position)[0] * width[0];
+                }
+                else {
+                    dG = oneD_pmf.get_value(last_position) + ((grad.get_value(last_position)[0] * count.get_value(last_position) + input_grad.get_value(last_position)[0] * input_count.get_value(last_position)) / (count.get_value(last_position) + input_count.get_value(last_position))) * width[0];
+                }
+                if (dG < min)
+                    min = dG;
+                oneD_pmf.set_value(position, dG);
+                last_position[0] = i + EPSILON;
+            }
+
+            for (i = lowerboundary[0]; i < upperboundary[0] + EPSILON; i += width[0]) {
+                position[0] = i + EPSILON;
+                oneD_pmf.set_value(position, oneD_pmf.get_value(position) - min);
+            }
+        }
+
+        // write 1D pmf
+        void write_1D_pmf() {
+            std::string pmf_filename = output_filename + ".UI.pmf";
+
+            // only for colvars module!
+            if (written_1D) cvm::backup_file(pmf_filename.c_str());
+
+            std::ostream* ofile_pmf = cvm::proxy->output_stream(pmf_filename.c_str());
+
+            std::vector<double> position(1, 0);
+            for (double i = lowerboundary[0]; i < upperboundary[0] + EPSILON; i += width[0]) {
+                *ofile_pmf << i << " ";
+                position[0] = i + EPSILON;
+                *ofile_pmf << oneD_pmf.get_value(position) << std::endl;
+            }
+            cvm::proxy->close_output_stream(pmf_filename.c_str());
+
+            written_1D = true;
+        }
+
+        // write heads of the output files
+        void writehead(std::ostream& os) const {
+            os << "# " << dimension << std::endl;
+            for (int i = 0; i < dimension; i++) {
+                os << "# " << lowerboundary[i] << " " << width[i] << " " << int((upperboundary[i] - lowerboundary[i]) / width[i] + EPSILON) << " " << 0 << std::endl;
+            }
+            os << std::endl;
+        }
+
+        // write interal data, used for testing
+        void write_interal_data() {
+            std::string internal_filename = output_filename + ".UI.internal";
+
+            std::ostream* ofile_internal = cvm::proxy->output_stream(internal_filename.c_str());
+
+            std::vector<double> loop_flag(dimension, 0);
+            for (int i = 0; i < dimension; i++) {
+                loop_flag[i] = lowerboundary[i];
+            }
+
+            int n = 0;
+            while (n >= 0) {
+                for (int j = 0; j < dimension; j++) {
+                    *ofile_internal << loop_flag[j] + 0.5 * width[j] << " ";
+                }
+
+                for (int k = 0; k < dimension; k++) {
+                    *ofile_internal << grad.get_value(loop_flag)[k] << " ";
+                }
+
+                std::vector<double> ii(dimension,0);
+                for (double i = loop_flag[0] - 10; i < loop_flag[0] + 10 + EPSILON; i+= width[0]) {
+                    for (double j = loop_flag[1] - 10; j< loop_flag[1] + 10 + EPSILON; j+=width[1]) {
+                        ii[0] = i;
+                        ii[1] = j;
+                        *ofile_internal << i <<" "<<j<<" "<< distribution_x_y.get_value(loop_flag,ii)<< " ";
+                    }
+                }
+                *ofile_internal << std::endl;
+
+                // iterate over any dimensions
+                n = dimension - 1;
+                while (n >= 0) {
+                    loop_flag[n] += width[n];
+                    if (loop_flag[n] > upperboundary[n] - width[n] + EPSILON) {
+                        loop_flag[n] = lowerboundary[n];
+                        n--;
+                    }
+                    else
+                        break;
+                }
+            }
+            cvm::proxy->close_output_stream(internal_filename.c_str());
+        }
+
+        // write output files
+        void write_files() {
+            std::string grad_filename = output_filename + ".UI.grad";
+            std::string hist_filename = output_filename + ".UI.hist.grad";
+            std::string count_filename = output_filename + ".UI.count";
+
+            int i, j;
+//
+            // only for colvars module!
+            if (written) cvm::backup_file(grad_filename.c_str());
+            //if (written) cvm::backup_file(hist_filename.c_str());
+            if (written) cvm::backup_file(count_filename.c_str());
+
+            std::ostream* ofile = cvm::proxy->output_stream(grad_filename.c_str());
+            std::ostream* ofile_hist = cvm::proxy->output_stream(hist_filename.c_str(), std::ios::app);
+            std::ostream* ofile_count = cvm::proxy->output_stream(count_filename.c_str());
+
+            writehead(*ofile);
+            writehead(*ofile_hist);
+            writehead(*ofile_count);
+
+            if (dimension == 1) {
+                calc_1D_pmf();
+                write_1D_pmf();
+            }
+
+            std::vector<double> loop_flag(dimension, 0);
+            for (i = 0; i < dimension; i++) {
+                loop_flag[i] = lowerboundary[i];
+            }
+
+            i = 0;
+            while (i >= 0) {
+                for (j = 0; j < dimension; j++) {
+                    *ofile << loop_flag[j] + 0.5 * width[j] << " ";
+                    *ofile_hist << loop_flag[j] + 0.5 * width[j] << " ";
+                    *ofile_count << loop_flag[j] + 0.5 * width[j] << " ";
+                }
+
+                if (restart == false) {
+                    for (j = 0; j < dimension; j++) {
+                        *ofile << grad.get_value(loop_flag)[j] << " ";
+                        *ofile_hist << grad.get_value(loop_flag)[j] << " ";
+                    }
+                    *ofile << std::endl;
+                    *ofile_hist << std::endl;
+                    *ofile_count << count.get_value(loop_flag) << " " <<std::endl;
+                }
+                else {
+                    double final_grad = 0;
+                    for (j = 0; j < dimension; j++) {
+                        int total_count_temp = (count.get_value(loop_flag) + input_count.get_value(loop_flag));
+                        if (input_count.get_value(loop_flag) == 0)
+                            final_grad = grad.get_value(loop_flag)[j];
+                        else
+                            final_grad = ((grad.get_value(loop_flag)[j] * count.get_value(loop_flag) + input_grad.get_value(loop_flag)[j] * input_count.get_value(loop_flag)) / total_count_temp);
+                        *ofile << final_grad << " ";
+                        *ofile_hist << final_grad << " ";
+                    }
+                    *ofile << std::endl;
+                    *ofile_hist << std::endl;
+                    *ofile_count << (count.get_value(loop_flag) + input_count.get_value(loop_flag)) << " " <<std::endl;
+                }
+
+                // iterate over any dimensions
+                i = dimension - 1;
+                while (i >= 0) {
+                    loop_flag[i] += width[i];
+                    if (loop_flag[i] > upperboundary[i] - width[i] + EPSILON) {
+                        loop_flag[i] = lowerboundary[i];
+                        i--;
+                        *ofile << std::endl;
+                        *ofile_hist << std::endl;
+                        *ofile_count << std::endl;
+                    }
+                    else
+                        break;
+                }
+            }
+            cvm::proxy->close_output_stream(grad_filename.c_str());
+            cvm::proxy->close_output_stream(hist_filename.c_str());
+            cvm::proxy->close_output_stream(count_filename.c_str());
+
+            written = true;
+        }
+
+        // read input files
+        void read_inputfiles(const std::vector<std::string> input_filename)
+        {
+            char sharp;
+            double nothing;
+            int dimension_temp;
+            int i, j, k, l, m;
+
+            std::vector<double> loop_bin_size(dimension, 0);
+            std::vector<double> position_temp(dimension, 0);
+            std::vector<double> grad_temp(dimension, 0);
+            int count_temp = 0;
+            for (i = 0; i < int(input_filename.size()); i++) {
+                int size = 1 , size_temp = 0;
+
+                std::string count_filename = input_filename[i] + ".UI.count";
+                std::string grad_filename = input_filename[i] + ".UI.grad";
+
+                std::ifstream count_file(count_filename.c_str(), std::ios::in);
+                std::ifstream grad_file(grad_filename.c_str(), std::ios::in);
+
+                count_file >> sharp >> dimension_temp;
+                grad_file >> sharp >> dimension_temp;
+
+                for (j = 0; j < dimension; j++) {
+                    count_file >> sharp >> nothing >> nothing >> size_temp >> nothing;
+                    grad_file >> sharp >> nothing >> nothing >> nothing >> nothing;
+                    size *= size_temp;
+                }
+
+                for (j = 0; j < size; j++) {
+                    do {
+                        for (k = 0; k < dimension; k++) {
+                            count_file >> position_temp[k];
+                            grad_file >> nothing;
+                        }
+
+                        for (l = 0; l < dimension; l++) {
+                            grad_file >> grad_temp[l];
+                        }
+                        count_file >> count_temp;
+                    }
+                    while (position_temp[i] < lowerboundary[i] - EPSILON || position_temp[i] > upperboundary[i] + EPSILON);
+
+                    if (count_temp == 0) {
+                        continue;
+                    }
+
+                    for (m = 0; m < dimension; m++) {
+                        grad_temp[m] = (grad_temp[m] * count_temp + input_grad.get_value(position_temp)[m] * input_count.get_value(position_temp)) / (count_temp + input_count.get_value(position_temp));
+                    }
+                    input_grad.set_value(position_temp, grad_temp);
+                    input_count.increase_value(position_temp, count_temp);
+                }
+
+                count_file.close();
+                grad_file.close();
+            }
+        }
+    };
+};
+
+#endif
diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp
index 9b4a922e3f..d2a0f0a807 100644
--- a/lib/colvars/colvaratoms.cpp
+++ b/lib/colvars/colvaratoms.cpp
@@ -817,6 +817,18 @@ int cvm::atom_group::create_sorted_ids(void)
 }
 
 
+int cvm::atom_group::overlap(const atom_group &g1, const atom_group &g2){
+  for (cvm::atom_const_iter ai1 = g1.begin(); ai1 != g1.end(); ai1++) {
+    for (cvm::atom_const_iter ai2 = g2.begin(); ai2 != g2.end(); ai2++) {
+      if (ai1->id == ai2->id) {
+        return (ai1->id + 1); // 1-based index to allow boolean usage
+      }
+    }
+  }
+  return 0;
+}
+
+
 void cvm::atom_group::center_ref_pos()
 {
   ref_pos_cog = cvm::atom_pos(0.0, 0.0, 0.0);
diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h
index 6113fb38a9..71c587e230 100644
--- a/lib/colvars/colvaratoms.h
+++ b/lib/colvars/colvaratoms.h
@@ -214,6 +214,12 @@ public:
   {
     return ag_features;
   }
+  static void delete_features() {
+    for (size_t i=0; i < ag_features.size(); i++) {
+      delete ag_features[i];
+    }
+    ag_features.clear();
+  }
 
 protected:
 
@@ -280,6 +286,10 @@ public:
   /// Allocates and populates the sorted list of atom ids
   int create_sorted_ids(void);
 
+  /// Detect whether two groups share atoms
+  /// If yes, returns 1-based number of a common atom; else, returns 0
+  static int overlap(const atom_group &g1, const atom_group &g2);
+
   /// \brief When updating atomic coordinates, translate them to align with the
   /// center of mass of the reference coordinates
   bool b_center;
diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp
index 636727ca39..902ea4605d 100644
--- a/lib/colvars/colvarbias.cpp
+++ b/lib/colvars/colvarbias.cpp
@@ -10,6 +10,7 @@
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarbias.h"
+#include "colvargrid.h"
 
 
 colvarbias::colvarbias(char const *key)
@@ -31,12 +32,14 @@ int colvarbias::init(std::string const &conf)
 {
   colvarparse::init(conf);
 
+  size_t i = 0;
+
   if (name.size() == 0) {
 
     // first initialization
 
     cvm::log("Initializing a new \""+bias_type+"\" instance.\n");
-    rank = cvm::num_biases_type(bias_type);
+    rank = cvm::main()->num_biases_type(bias_type);
     get_keyval(conf, "name", name, bias_type+cvm::to_str(rank));
 
     {
@@ -62,7 +65,7 @@ int colvarbias::init(std::string const &conf)
                      INPUT_ERROR);
           return INPUT_ERROR;
         }
-        for (size_t i = 0; i < colvar_names.size(); i++) {
+        for (i = 0; i < colvar_names.size(); i++) {
           add_colvar(colvar_names[i]);
         }
       }
@@ -148,6 +151,13 @@ int colvarbias::clear()
 }
 
 
+int colvarbias::clear_state_data()
+{
+  // no mutable content to delete for base class
+  return COLVARS_OK;
+}
+
+
 int colvarbias::add_colvar(std::string const &cv_name)
 {
   if (colvar *cv = cvm::colvar_by_name(cv_name)) {
@@ -164,6 +174,8 @@ int colvarbias::add_colvar(std::string const &cv_name)
     colvar_forces.back().is_derivative(); // colvar constraints are not applied to the force
     colvar_forces.back().reset();
 
+    previous_colvar_forces.push_back(colvar_forces.back());
+
     cv->biases.push_back(this); // add back-reference to this bias to colvar
 
     if (is_enabled(f_cvb_apply_force)) {
@@ -204,7 +216,8 @@ int colvarbias::update()
 
 void colvarbias::communicate_forces()
 {
-  for (size_t i = 0; i < num_variables(); i++) {
+  size_t i = 0;
+  for (i = 0; i < num_variables(); i++) {
     if (cvm::debug()) {
       cvm::log("Communicating a force to colvar \""+
                variables(i)->name+"\".\n");
@@ -216,6 +229,9 @@ void colvarbias::communicate_forces()
     // aware of this bias' time_step_factor
     variables(i)->add_bias_force(cvm::real(time_step_factor) * colvar_forces[i]);
   }
+  for (i = 0; i < num_variables(); i++) {
+    previous_colvar_forces[i] = colvar_forces[i];
+  }
 }
 
 
@@ -389,6 +405,248 @@ std::ostream & colvarbias::write_traj(std::ostream &os)
   return os;
 }
 
+
+
+colvarbias_ti::colvarbias_ti(char const *key)
+  : colvarbias(key)
+{
+  provide(f_cvb_calc_ti_samples);
+  ti_avg_forces = NULL;
+  ti_count = NULL;
+}
+
+
+colvarbias_ti::~colvarbias_ti()
+{
+  colvarbias_ti::clear_state_data();
+}
+
+
+int colvarbias_ti::clear_state_data()
+{
+  if (ti_avg_forces != NULL) {
+    delete ti_avg_forces;
+    ti_avg_forces = NULL;
+  }
+  if (ti_count != NULL) {
+    delete ti_count;
+    ti_count = NULL;
+  }
+  return COLVARS_OK;
+}
+
+
+int colvarbias_ti::init(std::string const &conf)
+{
+  int error_code = COLVARS_OK;
+
+  get_keyval_feature(this, conf, "writeTISamples",
+                     f_cvb_write_ti_samples,
+                     is_enabled(f_cvb_write_ti_samples));
+
+  get_keyval_feature(this, conf, "writeTIPMF",
+                     f_cvb_write_ti_pmf,
+                     is_enabled(f_cvb_write_ti_pmf));
+
+  if ((num_variables() > 1) && is_enabled(f_cvb_write_ti_pmf)) {
+    return cvm::error("Error: only 1-dimensional PMFs can be written "
+                      "on the fly.\n"
+                      "Consider using writeTISamples instead and "
+                      "post-processing the sampled free-energy gradients.\n",
+                      COLVARS_NOT_IMPLEMENTED);
+  } else {
+    error_code |= init_grids();
+  }
+
+  if (is_enabled(f_cvb_write_ti_pmf)) {
+    enable(f_cvb_write_ti_samples);
+  }
+
+  if (is_enabled(f_cvb_calc_ti_samples)) {
+    std::vector<std::string> const time_biases =
+      cvm::main()->time_dependent_biases();
+    if (time_biases.size() > 0) {
+      if ((time_biases.size() > 1) || (time_biases[0] != this->name)) {
+        for (size_t i = 0; i < num_variables(); i++) {
+          if (! variables(i)->is_enabled(f_cv_subtract_applied_force)) {
+            return cvm::error("Error: cannot collect TI samples while other "
+                              "time-dependent biases are active and not all "
+                              "variables have subtractAppliedForces on.\n",
+                              INPUT_ERROR);
+          }
+        }
+      }
+    }
+  }
+
+  return error_code;
+}
+
+
+int colvarbias_ti::init_grids()
+{
+  if (is_enabled(f_cvb_calc_ti_samples)) {
+    if (ti_avg_forces == NULL) {
+      ti_bin.resize(num_variables());
+      ti_system_forces.resize(num_variables());
+      for (size_t icv = 0; icv < num_variables(); icv++) {
+        ti_system_forces[icv].type(variables(icv)->value());
+        ti_system_forces[icv].is_derivative();
+        ti_system_forces[icv].reset();
+      }
+      ti_avg_forces = new colvar_grid_gradient(colvars);
+      ti_count = new colvar_grid_count(colvars);
+      ti_avg_forces->samples = ti_count;
+      ti_count->has_parent_data = true;
+    }
+  }
+
+  return COLVARS_OK;
+}
+
+
+int colvarbias_ti::update()
+{
+  return update_system_forces(NULL);
+}
+
+
+int colvarbias_ti::update_system_forces(std::vector<colvarvalue> const
+                                        *subtract_forces)
+{
+  if (! is_enabled(f_cvb_calc_ti_samples)) {
+    return COLVARS_OK;
+  }
+
+  has_data = true;
+
+  if (cvm::debug()) {
+    cvm::log("Updating system forces for bias "+this->name+"\n");
+  }
+
+  // Collect total colvar forces from the previous step
+  size_t i;
+  if (cvm::step_relative() > 0) {
+    if (ti_avg_forces->index_ok(ti_bin)) {
+      for (i = 0; i < num_variables(); i++) {
+        if (variables(i)->is_enabled(f_cv_subtract_applied_force)) {
+          // this colvar is already subtracting all applied forces
+          ti_system_forces[i] = variables(i)->total_force();
+        } else {
+          ti_system_forces[i] = variables(i)->total_force() -
+            ((subtract_forces != NULL) ?
+             (*subtract_forces)[i] : previous_colvar_forces[i]);
+        }
+      }
+      ti_avg_forces->acc_value(ti_bin, ti_system_forces);
+    }
+  }
+
+  // Set the index to be used in the next iteration, when total forces come in
+  for (i = 0; i < num_variables(); i++) {
+    ti_bin[i] = ti_avg_forces->current_bin_scalar(i);
+  }
+
+  return COLVARS_OK;
+}
+
+
+std::string const colvarbias_ti::get_state_params() const
+{
+  return std::string("");
+}
+
+
+int colvarbias_ti::set_state_params(std::string const &state_conf)
+{
+  return COLVARS_OK;
+}
+
+
+std::ostream & colvarbias_ti::write_state_data(std::ostream &os)
+{
+  if (! is_enabled(f_cvb_calc_ti_samples)) {
+    return os;
+  }
+  os << "\nhistogram\n";
+  ti_count->write_raw(os);
+  os << "\nsystem_forces\n";
+  ti_avg_forces->write_raw(os);
+  return os;
+}
+
+
+std::istream & colvarbias_ti::read_state_data(std::istream &is)
+{
+  if (! is_enabled(f_cvb_calc_ti_samples)) {
+    return is;
+  }
+  if (cvm::debug()) {
+    cvm::log("Reading state data for the TI estimator.\n");
+  }
+  if (! read_state_data_key(is, "histogram")) {
+    return is;
+  }
+  if (! ti_count->read_raw(is)) {
+    return is;
+  }
+  if (! read_state_data_key(is, "system_forces")) {
+    return is;
+  }
+  if (! ti_avg_forces->read_raw(is)) {
+    return is;
+  }
+  if (cvm::debug()) {
+    cvm::log("Done reading state data for the TI estimator.\n");
+  }
+  return is;
+}
+
+
+int colvarbias_ti::write_output_files()
+{
+  if (!has_data) {
+    // nothing to write
+    return COLVARS_OK;
+  }
+
+  std::string const ti_output_prefix = cvm::output_prefix()+"."+this->name;
+
+  std::ostream *os = NULL;
+
+  if (is_enabled(f_cvb_write_ti_samples)) {
+    std::string const ti_count_file_name(ti_output_prefix+".ti.count");
+    os = cvm::proxy->output_stream(ti_count_file_name);
+    if (os) {
+      ti_count->write_multicol(*os);
+      cvm::proxy->close_output_stream(ti_count_file_name);
+    }
+
+    std::string const ti_grad_file_name(ti_output_prefix+".ti.grad");
+    os = cvm::proxy->output_stream(ti_grad_file_name);
+    if (os) {
+      ti_avg_forces->write_multicol(*os);
+      cvm::proxy->close_output_stream(ti_grad_file_name);
+    }
+  }
+
+  if (is_enabled(f_cvb_write_ti_pmf)) {
+    std::string const pmf_file_name(ti_output_prefix+".ti.pmf");
+    cvm::log("Writing TI PMF to file \""+pmf_file_name+"\".\n");
+    os = cvm::proxy->output_stream(pmf_file_name);
+    if (os) {
+      // get the FE gradient
+      ti_avg_forces->multiply_constant(-1.0);
+      ti_avg_forces->write_1D_integral(*os);
+      ti_avg_forces->multiply_constant(-1.0);
+      cvm::proxy->close_output_stream(pmf_file_name);
+    }
+  }
+
+  return COLVARS_OK;
+}
+
+
 // Static members
 
 std::vector<colvardeps::feature *> colvarbias::cvb_features;
diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h
index a147cd3210..083b9d7303 100644
--- a/lib/colvars/colvarbias.h
+++ b/lib/colvars/colvarbias.h
@@ -109,6 +109,9 @@ public:
   /// \brief Delete everything
   virtual int clear();
 
+  /// \brief Delete only the allocatable data (save memory)
+  virtual int clear_state_data();
+
   /// Destructor
   virtual ~colvarbias();
 
@@ -183,6 +186,12 @@ public:
   {
     return cvb_features;
   }
+  static void delete_features() {
+    for (size_t i=0; i < cvb_features.size(); i++) {
+      delete cvb_features[i];
+    }
+    cvb_features.clear();
+  }
 
 protected:
 
@@ -194,6 +203,9 @@ protected:
   /// \brief Current forces from this bias to the variables
   std::vector<colvarvalue> colvar_forces;
 
+  /// \brief Forces last applied by this bias to the variables
+  std::vector<colvarvalue> previous_colvar_forces;
+
   /// \brief Current energy of this bias (colvar_forces should be obtained by deriving this)
   cvm::real                bias_energy;
 
@@ -209,4 +221,48 @@ protected:
 
 };
 
+
+class colvar_grid_gradient;
+class colvar_grid_count;
+
+/// \brief Base class for unconstrained thermodynamic-integration FE estimator
+class colvarbias_ti : public virtual colvarbias {
+public:
+
+  colvarbias_ti(char const *key);
+  virtual ~colvarbias_ti();
+
+  virtual int clear_state_data();
+
+  virtual int init(std::string const &conf);
+  virtual int init_grids();
+  virtual int update();
+
+  /// Subtract applied forces (either last forces or argument) from the total
+  /// forces
+  virtual int update_system_forces(std::vector<colvarvalue> const
+                                   *subtract_forces);
+
+  virtual std::string const get_state_params() const;
+  virtual int set_state_params(std::string const &state_conf);
+  virtual std::ostream & write_state_data(std::ostream &os);
+  virtual std::istream & read_state_data(std::istream &is);
+  virtual int write_output_files();
+
+protected:
+
+  /// \brief Forces exerted from the system to the associated variables
+  std::vector<colvarvalue> ti_system_forces;
+
+  /// Averaged system forces
+  colvar_grid_gradient *ti_avg_forces;
+
+  /// Histogram of sampled data
+  colvar_grid_count *ti_count;
+
+  /// Because total forces may be from the last simulation step,
+  /// store the index of the variables then
+  std::vector<int> ti_bin;
+};
+
 #endif
diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp
index a96fc21d64..5f5fe14978 100644
--- a/lib/colvars/colvarbias_abf.cpp
+++ b/lib/colvars/colvarbias_abf.cpp
@@ -14,6 +14,8 @@
 
 colvarbias_abf::colvarbias_abf(char const *key)
   : colvarbias(key),
+    b_UI_estimator(false),
+    b_CZAR_estimator(false),
     system_force(NULL),
     gradients(NULL),
     samples(NULL),
@@ -159,6 +161,7 @@ int colvarbias_abf::init(std::string const &conf)
 
   // Data for eABF z-based estimator
   if (b_extended) {
+    get_keyval(conf, "CZARestimator", b_CZAR_estimator, true);
     // CZAR output files for stratified eABF
     get_keyval(conf, "writeCZARwindowFile", b_czar_window_file, false,
                colvarparse::parse_silent);
@@ -187,8 +190,38 @@ int colvarbias_abf::init(std::string const &conf)
     read_gradients_samples();
   }
 
-  cvm::log("Finished ABF setup.\n");
+  // if extendedLangrangian is on, then call UI estimator
+  if (b_extended) {
+    get_keyval(conf, "UIestimator", b_UI_estimator, false);
+
+    if (b_UI_estimator) {
+    std::vector<double> UI_lowerboundary;
+    std::vector<double> UI_upperboundary;
+    std::vector<double> UI_width;
+    std::vector<double> UI_krestr;
+
+    bool UI_restart = (input_prefix.size() > 0);
+
+    for (size_t i = 0; i < colvars.size(); i++)
+    {
+      UI_lowerboundary.push_back(colvars[i]->lower_boundary);
+      UI_upperboundary.push_back(colvars[i]->upper_boundary);
+      UI_width.push_back(colvars[i]->width);
+      UI_krestr.push_back(colvars[i]->force_constant());
+    }
+      eabf_UI = UIestimator::UIestimator(UI_lowerboundary,
+                                         UI_upperboundary,
+                                         UI_width,
+                                         UI_krestr,                // force constant in eABF
+                                         output_prefix,              // the prefix of output files
+                                         cvm::restart_out_freq,
+                                         UI_restart,                    // whether restart from a .count and a .grad file
+                                         input_prefix,   // the prefixes of input files
+                                         cvm::temperature());
+    }
+  }
 
+  cvm::log("Finished ABF setup.\n");
   return COLVARS_OK;
 }
 
@@ -332,7 +365,7 @@ int colvarbias_abf::update()
   }
 
   // update the output prefix; TODO: move later to setup_output() function
-  if (cvm::num_biases_feature(colvardeps::f_cvb_calc_pmf) == 1) {
+  if (cvm::main()->num_biases_feature(colvardeps::f_cvb_calc_pmf) == 1) {
     // This is the only bias computing PMFs
     output_prefix = cvm::output_prefix();
   } else {
@@ -364,6 +397,20 @@ int colvarbias_abf::update()
     cvm::log("Prepared sample and gradient buffers at step "+cvm::to_str(cvm::step_absolute())+".");
   }
 
+  // update UI estimator every step
+  if (b_UI_estimator)
+  {
+    std::vector<double> x(colvars.size(),0);
+    std::vector<double> y(colvars.size(),0);
+    for (size_t i = 0; i < colvars.size(); i++)
+    {
+      x[i] = colvars[i]->actual_value();
+      y[i] = colvars[i]->value();
+    }
+    eabf_UI.update_output_filename(output_prefix);
+    eabf_UI.update(cvm::step_absolute(), x, y);
+  }
+
   return COLVARS_OK;
 }
 
@@ -479,8 +526,8 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app
     cvm::proxy->close_output_stream(pmf_out_name);
   }
 
-  if (z_gradients) {
-    // Write eABF-related quantities
+  if (b_CZAR_estimator) {
+    // Write eABF CZAR-related quantities
 
     std::string  z_samples_out_name = prefix + ".zcount";
 
@@ -588,7 +635,7 @@ void colvarbias_abf::read_gradients_samples()
       is.close();
     }
 
-    if (z_gradients) {
+    if (b_CZAR_estimator) {
       // Read eABF z-averaged data for CZAR
       cvm::log("Reading z-histogram from " + z_samples_in_name + " and z-gradient from " + z_gradients_in_name);
 
@@ -621,7 +668,7 @@ std::ostream & colvarbias_abf::write_state_data(std::ostream& os)
   os << "\ngradient\n";
   gradients->write_raw(os, 8);
 
-  if (z_gradients) {
+  if (b_CZAR_estimator) {
     os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format
     os << "\nz_samples\n";
     z_samples->write_raw(os, 8);
@@ -655,7 +702,7 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is)
     return is;
   }
 
-  if (z_gradients) {
+  if (b_CZAR_estimator) {
 
     if (! read_state_data_key(is, "z_samples")) {
       return is;
diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h
index 41a5475fa7..1defe72268 100644
--- a/lib/colvars/colvarbias_abf.h
+++ b/lib/colvars/colvarbias_abf.h
@@ -17,6 +17,7 @@
 
 #include "colvarbias.h"
 #include "colvargrid.h"
+#include "colvar_UIestimator.h"
 
 typedef cvm::real* gradient_t;
 
@@ -50,6 +51,12 @@ private:
   /// Write CZAR output file for stratified eABF (.zgrad)
   bool      b_czar_window_file;
   size_t    history_freq;
+  /// Umbrella Integration estimator of free energy from eABF
+  UIestimator::UIestimator eabf_UI;
+  // Run UI estimator?
+  bool b_UI_estimator;
+  // Run CZAR estimator?
+  bool b_CZAR_estimator;
 
   /// Cap applied biasing force?
   bool                    cap_force;
diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp
index 66806fc9fc..b0d154dfc9 100644
--- a/lib/colvars/colvarbias_meta.cpp
+++ b/lib/colvars/colvarbias_meta.cpp
@@ -33,7 +33,7 @@
 
 
 colvarbias_meta::colvarbias_meta(char const *key)
-  : colvarbias(key)
+  : colvarbias(key), colvarbias_ti(key)
 {
   new_hills_begin = hills.end();
   hills_traj_os = NULL;
@@ -44,6 +44,7 @@ colvarbias_meta::colvarbias_meta(char const *key)
 int colvarbias_meta::init(std::string const &conf)
 {
   colvarbias::init(conf);
+  colvarbias_ti::init(conf);
 
   enable(f_cvb_calc_pmf);
 
@@ -104,7 +105,7 @@ int colvarbias_meta::init(std::string const &conf)
       get_keyval(conf, "dumpFreeEnergyFile", dump_fes, true, colvarparse::parse_silent);
     if (get_keyval(conf, "saveFreeEnergyFile", dump_fes_save, false, colvarparse::parse_silent)) {
       cvm::log("Option \"saveFreeEnergyFile\" is deprecated, "
-               "please use \"keepFreeEnergyFile\" instead.");
+               "please use \"keepFreeEnergyFiles\" instead.");
     }
     get_keyval(conf, "keepFreeEnergyFiles", dump_fes_save, dump_fes_save);
 
@@ -230,15 +231,7 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf)
 
 colvarbias_meta::~colvarbias_meta()
 {
-  if (hills_energy) {
-    delete hills_energy;
-    hills_energy = NULL;
-  }
-
-  if (hills_energy_gradients) {
-    delete hills_energy_gradients;
-    hills_energy_gradients = NULL;
-  }
+  colvarbias_meta::clear_state_data();
 
   if (replica_hills_os) {
     cvm::proxy->close_output_stream(replica_hills_file);
@@ -250,13 +243,31 @@ colvarbias_meta::~colvarbias_meta()
     hills_traj_os = NULL;
   }
 
-  if(target_dist) {
+  if (target_dist) {
     delete target_dist;
     target_dist = NULL;
   }
 }
 
 
+int colvarbias_meta::clear_state_data()
+{
+  if (hills_energy) {
+    delete hills_energy;
+    hills_energy = NULL;
+  }
+
+  if (hills_energy_gradients) {
+    delete hills_energy_gradients;
+    hills_energy_gradients = NULL;
+  }
+
+  hills.clear();
+  hills_off_grid.clear();
+
+  return COLVARS_OK;
+}
+
 
 // **********************************************************************
 // Hill management member functions
@@ -336,6 +347,9 @@ int colvarbias_meta::update()
   // update base class
   error_code |= colvarbias::update();
 
+  // update the TI estimator (if defined)
+  error_code |= colvarbias_ti::update();
+
   // update grid definition, if needed
   error_code |= update_grid_params();
   // add new biasing energy/forces
@@ -1000,6 +1014,10 @@ void colvarbias_meta::update_replicas_registry()
           (replicas.back())->hills_energy           = new colvar_grid_scalar(colvars);
           (replicas.back())->hills_energy_gradients = new colvar_grid_gradient(colvars);
         }
+        if (is_enabled(f_cvb_calc_ti_samples)) {
+          (replicas.back())->enable(f_cvb_calc_ti_samples);
+          (replicas.back())->colvarbias_ti::init_grids();
+        }
       }
     }
   } else {
@@ -1374,6 +1392,8 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is)
     }
   }
 
+  colvarbias_ti::read_state_data(is);
+
   if (cvm::debug())
     cvm::log("colvarbias_meta::read_restart() done\n");
 
@@ -1474,7 +1494,7 @@ std::istream & colvarbias_meta::read_hill(std::istream &is)
 int colvarbias_meta::setup_output()
 {
   output_prefix = cvm::output_prefix();
-  if (cvm::num_biases_feature(colvardeps::f_cvb_calc_pmf) > 1) {
+  if (cvm::main()->num_biases_feature(colvardeps::f_cvb_calc_pmf) > 1) {
     // if this is not the only free energy integrator, append
     // this bias's name, to distinguish it from the output of the other
     // biases producing a .pmf file
@@ -1631,6 +1651,7 @@ std::ostream & colvarbias_meta::write_state_data(std::ostream& os)
     }
   }
 
+  colvarbias_ti::write_state_data(os);
   return os;
 }
 
@@ -1651,6 +1672,7 @@ int colvarbias_meta::write_state_to_replicas()
 
 int colvarbias_meta::write_output_files()
 {
+  colvarbias_ti::write_output_files();
   if (dump_fes) {
     write_pmf();
   }
diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h
index 249f7342bc..78b2d35d41 100644
--- a/lib/colvars/colvarbias_meta.h
+++ b/lib/colvars/colvarbias_meta.h
@@ -19,7 +19,10 @@
 #include "colvargrid.h"
 
 /// Metadynamics bias (implementation of \link colvarbias \endlink)
-class colvarbias_meta : public colvarbias {
+class colvarbias_meta 
+  : public virtual colvarbias, 
+    public virtual colvarbias_ti
+{
 
 public:
 
@@ -35,10 +38,13 @@ public:
   Communication comm;
 
   colvarbias_meta(char const *key);
+  virtual ~colvarbias_meta();
+
   virtual int init(std::string const &conf);
   virtual int init_well_tempered_params(std::string const &conf);
   virtual int init_ebmeta_params(std::string const &conf);
-  virtual ~colvarbias_meta();
+
+  virtual int clear_state_data();
 
   virtual int update();
   virtual int update_grid_params();
diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp
index 70beca29fa..23534f56eb 100644
--- a/lib/colvars/colvarbias_restraint.cpp
+++ b/lib/colvars/colvarbias_restraint.cpp
@@ -14,7 +14,7 @@
 
 
 colvarbias_restraint::colvarbias_restraint(char const *key)
-  : colvarbias(key)
+  : colvarbias(key), colvarbias_ti(key)
 {
 }
 
@@ -24,6 +24,8 @@ int colvarbias_restraint::init(std::string const &conf)
   colvarbias::init(conf);
   enable(f_cvb_apply_force);
 
+  colvarbias_ti::init(conf);
+
   if (cvm::debug())
     cvm::log("Initializing a new restraint bias.\n");
 
@@ -86,7 +88,7 @@ std::ostream & colvarbias_restraint::write_traj(std::ostream &os)
 
 
 colvarbias_restraint_centers::colvarbias_restraint_centers(char const *key)
-  : colvarbias(key), colvarbias_restraint(key)
+  : colvarbias(key), colvarbias_ti(key), colvarbias_restraint(key)
 {
 }
 
@@ -145,7 +147,7 @@ int colvarbias_restraint_centers::change_configuration(std::string const &conf)
 
 
 colvarbias_restraint_k::colvarbias_restraint_k(char const *key)
-  : colvarbias(key), colvarbias_restraint(key)
+  : colvarbias(key), colvarbias_ti(key), colvarbias_restraint(key)
 {
   force_k = -1.0;
 }
@@ -237,6 +239,7 @@ int colvarbias_restraint_moving::set_state_params(std::string const &conf)
 
 colvarbias_restraint_centers_moving::colvarbias_restraint_centers_moving(char const *key)
   : colvarbias(key),
+    colvarbias_ti(key),
     colvarbias_restraint(key),
     colvarbias_restraint_centers(key),
     colvarbias_restraint_moving(key)
@@ -284,14 +287,17 @@ int colvarbias_restraint_centers_moving::init(std::string const &conf)
                                  target_centers[i],
                                  0.5);
     }
+
+    get_keyval(conf, "outputAccumulatedWork", b_output_acc_work,
+               b_output_acc_work); // TODO this conflicts with stages
+
   } else {
     target_centers.clear();
-    return COLVARS_OK;
   }
 
+  // Output restraint centers even when they do not change; some NAMD REUS
+  // scripts expect this behavior
   get_keyval(conf, "outputCenters", b_output_centers, b_output_centers);
-  get_keyval(conf, "outputAccumulatedWork", b_output_acc_work,
-             b_output_acc_work); // TODO this conflicts with stages
 
   return COLVARS_OK;
 }
@@ -475,6 +481,7 @@ std::ostream & colvarbias_restraint_centers_moving::write_traj(std::ostream &os)
 
 colvarbias_restraint_k_moving::colvarbias_restraint_k_moving(char const *key)
   : colvarbias(key),
+    colvarbias_ti(key),
     colvarbias_restraint(key),
     colvarbias_restraint_k(key),
     colvarbias_restraint_moving(key)
@@ -712,6 +719,7 @@ std::ostream & colvarbias_restraint::write_state(std::ostream &os)
 
 colvarbias_restraint_harmonic::colvarbias_restraint_harmonic(char const *key)
   : colvarbias(key),
+    colvarbias_ti(key),
     colvarbias_restraint(key),
     colvarbias_restraint_centers(key),
     colvarbias_restraint_moving(key),
@@ -743,17 +751,22 @@ int colvarbias_restraint_harmonic::init(std::string const &conf)
 
 int colvarbias_restraint_harmonic::update()
 {
+  int error_code = COLVARS_OK;
+
+  // update the TI estimator (if defined)
+  error_code |= colvarbias_ti::update();
+
   // update parameters (centers or force constant)
-  colvarbias_restraint_centers_moving::update();
-  colvarbias_restraint_k_moving::update();
+  error_code |= colvarbias_restraint_centers_moving::update();
+  error_code |= colvarbias_restraint_k_moving::update();
 
   // update restraint energy and forces
-  colvarbias_restraint::update();
+  error_code |= colvarbias_restraint::update();
 
   // update accumulated work using the current forces
-  colvarbias_restraint_centers_moving::update_acc_work();
+  error_code |= colvarbias_restraint_centers_moving::update_acc_work();
 
-  return COLVARS_OK;
+  return error_code;
 }
 
 
@@ -798,6 +811,18 @@ int colvarbias_restraint_harmonic::set_state_params(std::string const &conf)
 }
 
 
+std::ostream & colvarbias_restraint_harmonic::write_state_data(std::ostream &os)
+{
+  return colvarbias_ti::write_state_data(os);
+}
+
+
+std::istream & colvarbias_restraint_harmonic::read_state_data(std::istream &is)
+{
+  return colvarbias_ti::read_state_data(is);
+}
+
+
 std::ostream & colvarbias_restraint_harmonic::write_traj_label(std::ostream &os)
 {
   colvarbias_restraint::write_traj_label(os);
@@ -845,6 +870,7 @@ cvm::real colvarbias_restraint_harmonic::energy_difference(std::string const &co
 
 colvarbias_restraint_harmonic_walls::colvarbias_restraint_harmonic_walls(char const *key)
   : colvarbias(key),
+    colvarbias_ti(key),
     colvarbias_restraint(key),
     colvarbias_restraint_k(key),
     colvarbias_restraint_moving(key),
@@ -967,11 +993,15 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf)
 
 int colvarbias_restraint_harmonic_walls::update()
 {
-  colvarbias_restraint_k_moving::update();
+  int error_code = COLVARS_OK;
 
-  colvarbias_restraint::update();
+  error_code |= colvarbias_ti::update();
 
-  return COLVARS_OK;
+  error_code |= colvarbias_restraint_k_moving::update();
+
+  error_code |= colvarbias_restraint::update();
+
+  return error_code;
 }
 
 
@@ -1065,6 +1095,18 @@ int colvarbias_restraint_harmonic_walls::set_state_params(std::string const &con
 }
 
 
+std::ostream & colvarbias_restraint_harmonic_walls::write_state_data(std::ostream &os)
+{
+  return colvarbias_ti::write_state_data(os);
+}
+
+
+std::istream & colvarbias_restraint_harmonic_walls::read_state_data(std::istream &is)
+{
+  return colvarbias_ti::read_state_data(is);
+}
+
+
 std::ostream & colvarbias_restraint_harmonic_walls::write_traj_label(std::ostream &os)
 {
   colvarbias_restraint::write_traj_label(os);
@@ -1084,6 +1126,7 @@ std::ostream & colvarbias_restraint_harmonic_walls::write_traj(std::ostream &os)
 
 colvarbias_restraint_linear::colvarbias_restraint_linear(char const *key)
   : colvarbias(key),
+    colvarbias_ti(key),
     colvarbias_restraint(key),
     colvarbias_restraint_centers(key),
     colvarbias_restraint_moving(key),
@@ -1120,17 +1163,22 @@ int colvarbias_restraint_linear::init(std::string const &conf)
 
 int colvarbias_restraint_linear::update()
 {
+  int error_code = COLVARS_OK;
+
+  // update the TI estimator (if defined)
+  error_code |= colvarbias_ti::update();
+
   // update parameters (centers or force constant)
-  colvarbias_restraint_centers_moving::update();
-  colvarbias_restraint_k_moving::update();
+  error_code |= colvarbias_restraint_centers_moving::update();
+  error_code |= colvarbias_restraint_k_moving::update();
 
   // update restraint energy and forces
-  colvarbias_restraint::update();
+  error_code |= colvarbias_restraint::update();
 
   // update accumulated work using the current forces
-  colvarbias_restraint_centers_moving::update_acc_work();
+  error_code |= colvarbias_restraint_centers_moving::update_acc_work();
 
-  return COLVARS_OK;
+  return error_code;
 }
 
 
@@ -1196,6 +1244,18 @@ int colvarbias_restraint_linear::set_state_params(std::string const &conf)
 }
 
 
+std::ostream & colvarbias_restraint_linear::write_state_data(std::ostream &os)
+{
+  return colvarbias_ti::write_state_data(os);
+}
+
+
+std::istream & colvarbias_restraint_linear::read_state_data(std::istream &is)
+{
+  return colvarbias_ti::read_state_data(is);
+}
+
+
 std::ostream & colvarbias_restraint_linear::write_traj_label(std::ostream &os)
 {
   colvarbias_restraint::write_traj_label(os);
diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h
index 8c3a1537fc..b10649cab1 100644
--- a/lib/colvars/colvarbias_restraint.h
+++ b/lib/colvars/colvarbias_restraint.h
@@ -16,7 +16,8 @@
 /// see derived classes for specific types
 /// (implementation of \link colvarbias \endlink)
 class colvarbias_restraint
-  : public virtual colvarbias
+  : public virtual colvarbias,
+    public virtual colvarbias_ti
 {
 
 public:
@@ -95,7 +96,7 @@ protected:
 
 /// Options to change the restraint configuration over time (shared between centers and k moving)
 class colvarbias_restraint_moving
-  : public virtual colvarparse {
+  : public virtual colvarparse, public virtual colvardeps {
 public:
 
   colvarbias_restraint_moving(char const *key);
@@ -226,6 +227,8 @@ public:
   virtual int update();
   virtual std::string const get_state_params() const;
   virtual int set_state_params(std::string const &conf);
+  virtual std::ostream & write_state_data(std::ostream &os);
+  virtual std::istream & read_state_data(std::istream &os);
   virtual std::ostream & write_traj_label(std::ostream &os);
   virtual std::ostream & write_traj(std::ostream &os);
   virtual int change_configuration(std::string const &conf);
@@ -252,6 +255,8 @@ public:
   virtual void communicate_forces();
   virtual std::string const get_state_params() const;
   virtual int set_state_params(std::string const &conf);
+  virtual std::ostream & write_state_data(std::ostream &os);
+  virtual std::istream & read_state_data(std::istream &os);
   virtual std::ostream & write_traj_label(std::ostream &os);
   virtual std::ostream & write_traj(std::ostream &os);
 
@@ -292,6 +297,8 @@ public:
 
   virtual std::string const get_state_params() const;
   virtual int set_state_params(std::string const &conf);
+  virtual std::ostream & write_state_data(std::ostream &os);
+  virtual std::istream & read_state_data(std::istream &os);
   virtual std::ostream & write_traj_label(std::ostream &os);
   virtual std::ostream & write_traj(std::ostream &os);
 
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index 3c1ec2495c..b94d798be9 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -140,7 +140,12 @@ public:
   {
     return cvc_features;
   }
-
+  static void delete_features() {
+    for (size_t i=0; i < cvc_features.size(); i++) {
+      delete cvc_features[i];
+    }
+    cvc_features.clear();
+  }
 
   /// \brief Obtain data needed for the calculation for the backend
   virtual void read_data();
diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp
index 369d489e27..edfea96795 100644
--- a/lib/colvars/colvarcomp_coordnums.cpp
+++ b/lib/colvars/colvarcomp_coordnums.cpp
@@ -87,6 +87,12 @@ colvar::coordnum::coordnum(std::string const &conf)
   group1 = parse_group(conf, "group1");
   group2 = parse_group(conf, "group2");
 
+  if (int atom_number = cvm::atom_group::overlap(*group1, *group2)) {
+    cvm::error("Error: group1 and group2 share a common atom (number: " +
+      cvm::to_str(atom_number) + ")\n");
+    return;
+  }
+
   if (group1->b_dummy) {
     cvm::error("Error: only group2 is allowed to be a dummy atom\n");
     return;
diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp
index 18d154515a..ce8055843f 100644
--- a/lib/colvars/colvarcomp_distances.cpp
+++ b/lib/colvars/colvarcomp_distances.cpp
@@ -1066,8 +1066,9 @@ void colvar::rmsd::calc_force_invgrads()
 void colvar::rmsd::calc_Jacobian_derivative()
 {
   // divergence of the rotated coordinates (including only derivatives of the rotation matrix)
-  cvm::real divergence = 0.0;
+  cvm::real rotation_term = 0.0;
 
+  // The rotation term only applies is coordinates are rotated
   if (atoms->b_rotate) {
 
     // gradient of the rotation matrix
@@ -1104,7 +1105,7 @@ void colvar::rmsd::calc_Jacobian_derivative()
 
       for (size_t alpha = 0; alpha < 3; alpha++) {
         for (size_t beta = 0; beta < 3; beta++) {
-          divergence += grad_rot_mat[beta][alpha][alpha] * y[beta];
+          rotation_term += grad_rot_mat[beta][alpha][alpha] * y[beta];
         // Note: equation was derived for inverse rotation (see colvars paper)
         // so here the matrix is transposed
         // (eq would give   divergence += grad_rot_mat[alpha][beta][alpha] * y[beta];)
@@ -1112,7 +1113,13 @@ void colvar::rmsd::calc_Jacobian_derivative()
       }
     }
   }
-  jd.real_value = x.real_value > 0.0 ? (3.0 * atoms->size() - 4.0 - divergence) / x.real_value : 0.0;
+
+  // The translation term only applies is coordinates are centered
+  cvm::real translation_term = atoms->b_center ? 3.0 : 0.0;
+
+  jd.real_value = x.real_value > 0.0 ?
+    (3.0 * atoms->size() - 1.0 - translation_term - rotation_term) / x.real_value :
+    0.0;
 }
 
 
diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp
index 8f241a6255..ac906e7be7 100644
--- a/lib/colvars/colvardeps.cpp
+++ b/lib/colvars/colvardeps.cpp
@@ -413,15 +413,27 @@ void colvardeps::init_cvb_requires() {
     init_feature(f_cvb_apply_force, "apply force", f_type_user);
     f_req_children(f_cvb_apply_force, f_cv_gradient);
 
-    init_feature(f_cvb_get_total_force, "obtain total force");
+    init_feature(f_cvb_get_total_force, "obtain total force", f_type_dynamic);
     f_req_children(f_cvb_get_total_force, f_cv_total_force);
 
     init_feature(f_cvb_history_dependent, "history-dependent", f_type_static);
 
+    init_feature(f_cvb_time_dependent, "time-dependent", f_type_static);
+
     init_feature(f_cvb_scalar_variables, "require scalar variables", f_type_static);
     f_req_children(f_cvb_scalar_variables, f_cv_scalar);
 
     init_feature(f_cvb_calc_pmf, "calculate a PMF", f_type_static);
+
+    init_feature(f_cvb_calc_ti_samples, "calculate TI samples", f_type_dynamic);
+    f_req_self(f_cvb_calc_ti_samples, f_cvb_get_total_force);
+    f_req_children(f_cvb_calc_ti_samples, f_cv_grid);
+
+    init_feature(f_cvb_write_ti_samples, "write TI samples ", f_type_user);
+    f_req_self(f_cvb_write_ti_samples, f_cvb_calc_ti_samples);
+
+    init_feature(f_cvb_write_ti_pmf, "write TI PMF", f_type_user);
+    f_req_self(f_cvb_write_ti_pmf, f_cvb_calc_ti_samples);
   }
 
   // Initialize feature_states for each instance
@@ -431,6 +443,9 @@ void colvardeps::init_cvb_requires() {
     // Most features are available, so we set them so
     // and list exceptions below
   }
+
+  // only compute TI samples when deriving from colvarbias_ti
+  feature_states[f_cvb_calc_ti_samples].available = false;
 }
 
 
@@ -504,9 +519,6 @@ void colvardeps::init_cv_requires() {
 
     init_feature(f_cv_subtract_applied_force, "subtract applied force from total force", f_type_user);
     f_req_self(f_cv_subtract_applied_force, f_cv_total_force);
-    // There is no well-defined way to implement f_cv_subtract_applied_force
-    // in the case of extended-Lagrangian colvars
-    f_req_exclude(f_cv_subtract_applied_force, f_cv_extended_Lagrangian);
 
     init_feature(f_cv_lower_boundary, "lower boundary", f_type_user);
     f_req_self(f_cv_lower_boundary, f_cv_scalar);
@@ -514,7 +526,7 @@ void colvardeps::init_cv_requires() {
     init_feature(f_cv_upper_boundary, "upper boundary", f_type_user);
     f_req_self(f_cv_upper_boundary, f_cv_scalar);
 
-    init_feature(f_cv_grid, "grid", f_type_user);
+    init_feature(f_cv_grid, "grid", f_type_dynamic);
     f_req_self(f_cv_grid, f_cv_lower_boundary);
     f_req_self(f_cv_grid, f_cv_upper_boundary);
 
@@ -693,7 +705,6 @@ void colvardeps::print_state() {
 }
 
 
-
 void colvardeps::add_child(colvardeps *child) {
 
   children.push_back(child);
diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h
index dfb10d00e4..bd892fbca8 100644
--- a/lib/colvars/colvardeps.h
+++ b/lib/colvars/colvardeps.h
@@ -180,8 +180,6 @@ public:
 
 protected:
 
-
-
   /// Parse a keyword and enable a feature accordingly
   bool get_keyval_feature(colvarparse *cvp,
                           std::string const &conf, char const *key,
@@ -229,10 +227,18 @@ public:
     f_cvb_get_total_force,
     /// \brief depends on simulation history
     f_cvb_history_dependent,
+    /// \brief depends on time
+    f_cvb_time_dependent,
     /// \brief requires scalar colvars
     f_cvb_scalar_variables,
     /// \brief whether this bias will compute a PMF
     f_cvb_calc_pmf,
+    /// \brief whether this bias will compute TI samples
+    f_cvb_calc_ti_samples,
+    /// \brief whether this bias will write TI samples
+    f_cvb_write_ti_samples,
+    /// \brief whether this bias should write the TI PMF
+    f_cvb_write_ti_pmf,
     f_cvb_ntot
   };
 
diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h
index 6f06cb1066..a01104dba8 100644
--- a/lib/colvars/colvargrid.h
+++ b/lib/colvars/colvargrid.h
@@ -1403,6 +1403,15 @@ public:
   /// Constructor from a vector of colvars
   colvar_grid_gradient(std::vector<colvar *>  &colvars);
 
+  /// \brief Accumulate the value
+  inline void acc_value(std::vector<int> const &ix, std::vector<colvarvalue> const &values) {
+    for (size_t imult = 0; imult < mult; imult++) {
+      data[address(ix) + imult] += values[imult].real_value;
+    }
+    if (samples)
+      samples->incr_count(ix);
+  }
+
   /// \brief Accumulate the gradient
   inline void acc_grad(std::vector<int> const &ix, cvm::real const *grads) {
     for (size_t imult = 0; imult < mult; imult++) {
diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp
index 780dc28afa..f293aac63f 100644
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@@ -22,7 +22,7 @@
 #include "colvarbias_restraint.h"
 #include "colvarscript.h"
 #include "colvaratoms.h"
-
+#include "colvarcomp.h"
 
 colvarmodule::colvarmodule(colvarproxy *proxy_in)
 {
@@ -274,9 +274,9 @@ int colvarmodule::parse_global_params(std::string const &conf)
   parse->get_keyval(conf, "colvarsRestartFrequency",
                     restart_out_freq, restart_out_freq);
 
-  // if this is true when initializing, it means
-  // we are continuing after a reset(): default to true
-  parse->get_keyval(conf, "colvarsTrajAppend", cv_traj_append, cv_traj_append);
+  // Deprecate append flag
+  parse->get_keyval(conf, "colvarsTrajAppend",
+                    cv_traj_append, cv_traj_append, colvarparse::parse_silent);
 
   parse->get_keyval(conf, "scriptedColvarForces", use_scripted_forces, false);
 
@@ -409,22 +409,12 @@ int colvarmodule::parse_biases(std::string const &conf)
     cvm::decrease_depth();
   }
 
-  size_t i;
-
-  size_t n_hist_dep_biases = 0;
-  std::vector<std::string> hist_dep_biases_names;
-  for (i = 0; i < biases.size(); i++) {
-    if (biases[i]->is_enabled(colvardeps::f_cvb_apply_force) &&
-        biases[i]->is_enabled(colvardeps::f_cvb_history_dependent)) {
-      n_hist_dep_biases++;
-      hist_dep_biases_names.push_back(biases[i]->name);
-    }
-  }
-  if (n_hist_dep_biases > 1) {
-    cvm::log("WARNING: there are "+cvm::to_str(n_hist_dep_biases)+
-             " history-dependent biases with non-zero force parameters:\n"+
-             cvm::to_str(hist_dep_biases_names)+"\n"+
-             "Please make sure that their forces do not counteract each other.\n");
+  std::vector<std::string> const time_biases = time_dependent_biases();
+  if (time_biases.size() > 1) {
+    cvm::log("WARNING: there are "+cvm::to_str(time_biases.size())+
+             " time-dependent biases with non-zero force parameters:\n"+
+             cvm::to_str(time_biases)+"\n"+
+             "Please ensure that their forces do not counteract each other.\n");
   }
 
   if (biases.size() || use_scripted_forces) {
@@ -441,7 +431,7 @@ int colvarmodule::parse_biases(std::string const &conf)
 }
 
 
-int colvarmodule::num_biases_feature(int feature_id)
+int colvarmodule::num_biases_feature(int feature_id) const
 {
   colvarmodule *cv = cvm::main();
   size_t n = 0;
@@ -456,7 +446,7 @@ int colvarmodule::num_biases_feature(int feature_id)
 }
 
 
-int colvarmodule::num_biases_type(std::string const &type)
+int colvarmodule::num_biases_type(std::string const &type) const
 {
   colvarmodule *cv = cvm::main();
   size_t n = 0;
@@ -471,6 +461,22 @@ int colvarmodule::num_biases_type(std::string const &type)
 }
 
 
+std::vector<std::string> const colvarmodule::time_dependent_biases() const
+{
+  size_t i;
+  std::vector<std::string> biases_names;
+  for (i = 0; i < biases.size(); i++) {
+    if (biases[i]->is_enabled(colvardeps::f_cvb_apply_force) &&
+        biases[i]->is_enabled(colvardeps::f_cvb_active) &&
+        (biases[i]->is_enabled(colvardeps::f_cvb_history_dependent) ||
+         biases[i]->is_enabled(colvardeps::f_cvb_time_dependent))) {
+      biases_names.push_back(biases[i]->name);
+    }
+  }
+  return biases_names;
+}
+
+
 int colvarmodule::catch_input_errors(int result)
 {
   if (result != COLVARS_OK || get_error()) {
@@ -673,8 +679,15 @@ int colvarmodule::calc()
   }
 
   // write restart files, if needed
-  if (restart_out_freq && restart_out_name.size()) {
-    error_code |= write_restart_files();
+  if (restart_out_freq && (cvm::step_relative() > 0) &&
+      ((cvm::step_absolute() % restart_out_freq) == 0) ) {
+    if (restart_out_name.size()) {
+      // Write restart file, if different from main output
+      error_code |= write_restart_file(restart_out_name);
+    } else {
+      error_code |= write_restart_file(output_prefix()+".colvars.state");
+    }
+    write_output_files();
   }
 
   return error_code;
@@ -916,21 +929,16 @@ int colvarmodule::calc_scripted_forces()
 }
 
 
-int colvarmodule::write_restart_files()
+int colvarmodule::write_restart_file(std::string const &out_name)
 {
-  if ( (cvm::step_relative() > 0) &&
-       ((cvm::step_absolute() % restart_out_freq) == 0) ) {
-    cvm::log("Writing the state file \""+
-             restart_out_name+"\".\n");
-    proxy->backup_file(restart_out_name);
-    std::ostream *restart_out_os = proxy->output_stream(restart_out_name);
-    if (!restart_out_os) return cvm::get_error();
-    if (!write_restart(*restart_out_os)) {
-      return cvm::error("Error: in writing restart file.\n", FILE_ERROR);
-    }
-    proxy->close_output_stream(restart_out_name);
+  cvm::log("Saving collective variables state to \""+out_name+"\".\n");
+  proxy->backup_file(out_name);
+  std::ostream *restart_out_os = proxy->output_stream(out_name);
+  if (!restart_out_os) return cvm::get_error();
+  if (!write_restart(*restart_out_os)) {
+    return cvm::error("Error: in writing restart file.\n", FILE_ERROR);
   }
-
+  proxy->close_output_stream(out_name);
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
@@ -1011,7 +1019,15 @@ colvarmodule::~colvarmodule()
 {
   if ((proxy->smp_thread_id() == COLVARS_NOT_IMPLEMENTED) ||
       (proxy->smp_thread_id() == 0)) {
+
+    // Delete contents of static arrays
+    colvarbias::delete_features();
+    colvar::delete_features();
+    colvar::cvc::delete_features();
+    atom_group::delete_features();
+
     reset();
+
     delete parse;
     parse = NULL;
     proxy = NULL;
@@ -1261,7 +1277,7 @@ continue the previous simulation.\n\n");
 to:\n\
 \""+ proxy->input_prefix()+".colvars.state\"\n");
     output_prefix() = output_prefix()+".tmp";
-    write_output_files();
+    write_restart_file(output_prefix()+".colvars.state");
     cvm::error("Exiting with error until issue is addressed.\n", FATAL_ERROR);
   }
 
@@ -1277,24 +1293,13 @@ int colvarmodule::backup_file(char const *filename)
 
 int colvarmodule::write_output_files()
 {
-  // if this is a simulation run (i.e. not a postprocessing), output data
-  // must be written to be able to restart the simulation
-  std::string const out_name =
-    (output_prefix().size() ?
-     std::string(output_prefix()+".colvars.state") :
-     std::string("colvars.state"));
-  cvm::log("Saving collective variables state to \""+out_name+"\".\n");
-
-  std::ostream * os = proxy->output_stream(out_name);
-  os->setf(std::ios::scientific, std::ios::floatfield);
-  this->write_restart(*os);
-  proxy->close_output_stream(out_name);
+  int error_code = COLVARS_OK;
 
   cvm::increase_depth();
   for (std::vector<colvar *>::iterator cvi = colvars.begin();
        cvi != colvars.end();
        cvi++) {
-    (*cvi)->write_output_files();
+    error_code |= (*cvi)->write_output_files();
   }
   cvm::decrease_depth();
 
@@ -1302,8 +1307,8 @@ int colvarmodule::write_output_files()
   for (std::vector<colvarbias *>::iterator bi = biases.begin();
        bi != biases.end();
        bi++) {
-    (*bi)->write_output_files();
-    (*bi)->write_state_to_replicas();
+    error_code |= (*bi)->write_output_files();
+    error_code |= (*bi)->write_state_to_replicas();
   }
   cvm::decrease_depth();
 
@@ -1403,15 +1408,12 @@ std::ostream & colvarmodule::write_restart(std::ostream &os)
        cvi != colvars.end();
        cvi++) {
     (*cvi)->write_restart(os);
-    error_code |= (*cvi)->write_output_files();
   }
 
   for (std::vector<colvarbias *>::iterator bi = biases.begin();
        bi != biases.end();
        bi++) {
     (*bi)->write_state(os);
-    error_code |= (*bi)->write_state_to_replicas();
-    error_code |= (*bi)->write_output_files();
   }
   cvm::decrease_depth();
 
diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h
index 0f6efd14c4..3f13ae88cf 100644
--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@@ -293,10 +293,13 @@ private:
 public:
 
   /// Return how many biases have this feature enabled
-  static int num_biases_feature(int feature_id);
+  int num_biases_feature(int feature_id) const;
 
   /// Return how many biases are defined with this type
-  static int num_biases_type(std::string const &type);
+  int num_biases_type(std::string const &type) const;
+
+  /// Return the names of time-dependent biases with forces enabled
+  std::vector<std::string> const time_dependent_biases() const;
 
 private:
   /// Useful wrapper to interrupt parsing if any error occurs
@@ -334,9 +337,9 @@ public:
 
   /// Write all trajectory files
   int write_traj_files();
-  /// Write all restart files
-  int write_restart_files();
-  /// Write all FINAL output files
+  /// Write a state file useful to resume the simulation
+  int write_restart_file(std::string const &out_name);
+  /// Write all other output files
   int write_output_files();
   /// Backup a file before writing it
   static int backup_file(char const *filename);
@@ -580,7 +583,7 @@ public:
   /// from static functions in the colvarmodule class
   static colvarproxy *proxy;
 
-  /// \brief Accessor for the above
+  /// \brief Access the one instance of the Colvars module
   static colvarmodule *main();
 
 };
diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp
index fa24091d52..8160144c6b 100644
--- a/lib/colvars/colvarproxy.cpp
+++ b/lib/colvars/colvarproxy.cpp
@@ -10,6 +10,10 @@
 #include <sstream>
 #include <string.h>
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 #include "colvarmodule.h"
 #include "colvarproxy.h"
 #include "colvarscript.h"
@@ -40,6 +44,12 @@ bool colvarproxy_system::total_forces_enabled() const
 }
 
 
+bool colvarproxy_system::total_forces_same_step() const
+{
+  return false;
+}
+
+
 cvm::real colvarproxy_system::position_dist2(cvm::atom_pos const &pos1,
                                              cvm::atom_pos const &pos2)
 {
@@ -204,7 +214,13 @@ void colvarproxy_atom_groups::clear_atom_group(int index)
 
 colvarproxy_smp::colvarproxy_smp()
 {
-  b_smp_active = true;
+  b_smp_active = true; // May be disabled by user option
+  omp_lock_state = NULL;
+#if defined(_OPENMP)
+  if (smp_thread_id() == 0) {
+    omp_init_lock(reinterpret_cast<omp_lock_t *>(omp_lock_state));
+  }
+#endif
 }
 
 
@@ -213,60 +229,143 @@ colvarproxy_smp::~colvarproxy_smp() {}
 
 int colvarproxy_smp::smp_enabled()
 {
+#if defined(_OPENMP)
+  if (b_smp_active) {
+    return COLVARS_OK;
+  }
+  return COLVARS_ERROR;
+#else
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
 
 
 int colvarproxy_smp::smp_colvars_loop()
 {
+#if defined(_OPENMP)
+  colvarmodule *cv = cvm::main();
+  colvarproxy *proxy = cv->proxy;
+#pragma omp parallel for
+  for (size_t i = 0; i < cv->variables_active_smp()->size(); i++) {
+    colvar *x = (*(cv->variables_active_smp()))[i];
+    int x_item = (*(cv->variables_active_smp_items()))[i];
+    if (cvm::debug()) {
+      cvm::log("["+cvm::to_str(proxy->smp_thread_id())+"/"+
+               cvm::to_str(proxy->smp_num_threads())+
+               "]: calc_colvars_items_smp(), i = "+cvm::to_str(i)+", cv = "+
+               x->name+", cvc = "+cvm::to_str(x_item)+"\n");
+    }
+    x->calc_cvcs(x_item, 1);
+  }
+  return cvm::get_error();
+#else
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
 
 
 int colvarproxy_smp::smp_biases_loop()
 {
+#if defined(_OPENMP)
+  colvarmodule *cv = cvm::main();
+#pragma omp parallel
+  {
+#pragma omp for
+    for (size_t i = 0; i < cv->biases_active()->size(); i++) {
+      colvarbias *b = (*(cv->biases_active()))[i];
+      if (cvm::debug()) {
+        cvm::log("Calculating bias \""+b->name+"\" on thread "+
+                 cvm::to_str(smp_thread_id())+"\n");
+      }
+      b->update();
+    }
+  }
+  return cvm::get_error();
+#else
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
 
 
 int colvarproxy_smp::smp_biases_script_loop()
 {
+#if defined(_OPENMP)
+  colvarmodule *cv = cvm::main();
+#pragma omp parallel
+  {
+#pragma omp single nowait
+    {
+      cv->calc_scripted_forces();
+    }
+#pragma omp for
+    for (size_t i = 0; i < cv->biases_active()->size(); i++) {
+      colvarbias *b = (*(cv->biases_active()))[i];
+      if (cvm::debug()) {
+        cvm::log("Calculating bias \""+b->name+"\" on thread "+
+                 cvm::to_str(smp_thread_id())+"\n");
+      }
+      b->update();
+    }
+  }
+  return cvm::get_error();
+#else
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
 
 
+
+
 int colvarproxy_smp::smp_thread_id()
 {
+#if defined(_OPENMP)
+  return omp_get_thread_num();
+#else
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
 
 
 int colvarproxy_smp::smp_num_threads()
 {
+#if defined(_OPENMP)
+  return omp_get_max_threads();
+#else
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
 
 
 int colvarproxy_smp::smp_lock()
 {
+#if defined(_OPENMP)
+  omp_set_lock(reinterpret_cast<omp_lock_t *>(omp_lock_state));
+#endif
   return COLVARS_OK;
 }
 
 
 int colvarproxy_smp::smp_trylock()
 {
+#if defined(_OPENMP)
+  return omp_test_lock(reinterpret_cast<omp_lock_t *>(omp_lock_state)) ?
+    COLVARS_OK : COLVARS_ERROR;
+#else
   return COLVARS_OK;
+#endif
 }
 
 
 int colvarproxy_smp::smp_unlock()
 {
+#if defined(_OPENMP)
+  omp_unset_lock(reinterpret_cast<omp_lock_t *>(omp_lock_state));
+#endif
   return COLVARS_OK;
 }
 
 
 
-
 colvarproxy_replicas::colvarproxy_replicas() {}
 
 
diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h
index 95d13cd7e0..e51ddfbe3b 100644
--- a/lib/colvars/colvarproxy.h
+++ b/lib/colvars/colvarproxy.h
@@ -80,6 +80,9 @@ public:
 
   /// Are total forces being used?
   virtual bool total_forces_enabled() const;
+
+  /// Are total forces from the current step available?
+  virtual bool total_forces_same_step() const;
 };
 
 
@@ -372,6 +375,11 @@ public:
 
   /// Release the lock
   virtual int smp_unlock();
+
+protected:
+
+  /// Lock state for OpenMP
+  void *omp_lock_state;
 };
 
 
diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h
index 312c0fd1a0..9dfeb17898 100644
--- a/lib/colvars/colvars_version.h
+++ b/lib/colvars/colvars_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2017-08-06"
+#define COLVARS_VERSION "2017-10-11"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars
diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp
index 89302a16a2..9570acd832 100644
--- a/lib/colvars/colvarscript.cpp
+++ b/lib/colvars/colvarscript.cpp
@@ -11,7 +11,10 @@
 #include <stdlib.h>
 #include <string.h>
 
+#define COLVARSCRIPT_CPP
 #include "colvarscript.h"
+#undef COLVARSCRIPT_CPP
+
 #include "colvarproxy.h"
 #include "colvardeps.h"
 
@@ -21,6 +24,11 @@ colvarscript::colvarscript(colvarproxy *p)
    colvars(p->colvars),
    proxy_error(0)
 {
+  comm_help.resize(colvarscript::cv_n_commands);
+  comm_fns.resize(colvarscript::cv_n_commands);
+#define COLVARSCRIPT_INIT_FN
+#include "colvarscript.h"
+#undef COLVARSCRIPT_INIT_FN
 }
 
 
@@ -66,8 +74,7 @@ int colvarscript::run(int objc, unsigned char *const objv[])
   }
 
   if (objc < 2) {
-    result = help_string();
-    return COLVARS_OK;
+    return exec_command(cv_help, NULL, objc, objv);
   }
 
   std::string const cmd(obj_to_str(objv[1]));
@@ -167,17 +174,7 @@ int colvarscript::run(int objc, unsigned char *const objv[])
 
   /// Parse config from string
   if (cmd == "config") {
-    if (objc < 3) {
-      result = "Missing arguments\n" + help_string();
-      return COLVARSCRIPT_ERROR;
-    }
-    std::string const conf(obj_to_str(objv[2]));
-    if (colvars->read_config_string(conf) == COLVARS_OK) {
-      return COLVARS_OK;
-    } else {
-      result = "Error parsing configuration string";
-      return COLVARSCRIPT_ERROR;
-    }
+    return exec_command(cv_config, NULL, objc, objv);
   }
 
   /// Load an input state file
@@ -204,6 +201,8 @@ int colvarscript::run(int objc, unsigned char *const objv[])
     proxy->output_prefix() = obj_to_str(objv[2]);
     int error = 0;
     error |= colvars->setup_output();
+    error |= colvars->write_restart_file(colvars->output_prefix()+
+                                         ".colvars.state");
     error |= colvars->write_output_files();
     return error ? COLVARSCRIPT_ERROR : COLVARS_OK;
   }
@@ -255,6 +254,10 @@ int colvarscript::run(int objc, unsigned char *const objv[])
     }
   }
 
+  if (cmd == "help") {
+    return exec_command(cv_help, NULL, objc, objv);
+  }
+
   result = "Syntax error\n" + help_string();
   return COLVARSCRIPT_ERROR;
 }
@@ -295,7 +298,9 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[])
     // colvar destructor is tasked with the cleanup
     delete cv;
     // TODO this could be done by the destructors
-    colvars->write_traj_label(*(colvars->cv_traj_os));
+    if (colvars->cv_traj_os != NULL) {
+      colvars->write_traj_label(*(colvars->cv_traj_os));
+    }
     return COLVARS_OK;
   }
 
@@ -374,7 +379,6 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[])
 
 int colvarscript::proc_bias(colvarbias *b, int objc, unsigned char *const objv[]) {
 
-  std::string const key(obj_to_str(objv[0]));
   std::string const subcmd(obj_to_str(objv[2]));
 
   if (subcmd == "energy") {
@@ -425,7 +429,9 @@ int colvarscript::proc_bias(colvarbias *b, int objc, unsigned char *const objv[]
     // the bias destructor takes care of the cleanup at cvm level
     delete b;
     // TODO this could be done by the destructors
-    colvars->write_traj_label(*(colvars->cv_traj_os));
+    if (colvars->cv_traj_os != NULL) {
+      colvars->write_traj_label(*(colvars->cv_traj_os));
+    }
     return COLVARS_OK;
   }
 
@@ -528,7 +534,7 @@ int colvarscript::proc_features(colvardeps *obj,
 }
 
 
-std::string colvarscript::help_string()
+std::string colvarscript::help_string() const
 {
   std::string buf;
   buf = "Usage: cv <subcommand> [args...]\n\
@@ -538,7 +544,7 @@ Managing the Colvars module:\n\
   config <string>             -- read configuration from the given string\n\
   reset                       -- delete all internal configuration\n\
   delete                      -- delete this Colvars module instance\n\
-  version                     -- return version of colvars code\n\
+  version                     -- return version of Colvars code\n\
   \n\
 Input and output:\n\
   list                        -- return a list of all variables\n\
@@ -564,6 +570,8 @@ Accessing collective variables:\n\
   colvar <name> type          -- return the type of colvar <name>\n\
   colvar <name> delete        -- delete colvar <name>\n\
   colvar <name> addforce <F>  -- apply given force on colvar <name>\n\
+  colvar <name> getappliedforce -- return applied force of colvar <name>\n\
+  colvar <name> gettotalforce -- return total force of colvar <name>\n\
   colvar <name> getconfig     -- return config string of colvar <name>\n\
   colvar <name> cvcflags <fl> -- enable or disable cvcs according to 0/1 flags\n\
   colvar <name> get <f>       -- get the value of the colvar feature <f>\n\
diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h
index 94d451809c..39cd089340 100644
--- a/lib/colvars/colvarscript.h
+++ b/lib/colvars/colvarscript.h
@@ -8,21 +8,27 @@
 // Colvars repository at GitHub.
 
 #ifndef COLVARSCRIPT_H
-#define COLVARSCRIPT_H
+//#define COLVARSCRIPT_H // Delay definition until later
 
 #include <string>
+#include <vector>
+#include <map>
+
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarbias.h"
 #include "colvarproxy.h"
 
+
 // Only these error values are part of the scripting interface
 #define COLVARSCRIPT_ERROR -1
 #define COLVARSCRIPT_OK 0
 
+
 class colvarscript  {
 
 private:
+
   colvarproxy *proxy;
   colvarmodule *colvars;
 
@@ -35,16 +41,93 @@ public:
   colvarscript(colvarproxy * p);
   inline ~colvarscript() {}
 
-  /// If an error is caught by the proxy through fatal_error(), this is set to COLVARSCRIPT_ERROR
+  /// If an error is caught by the proxy through fatal_error(), this is set to
+  /// COLVARSCRIPT_ERROR
   int proxy_error;
 
-  /// If an error is returned by one of the methods, it should set this to the error message
+  /// If an error is returned by one of the methods, it should set this to the
+  /// error message
   std::string result;
 
   /// Run script command with given positional arguments (objects)
   int run(int objc, unsigned char *const objv[]);
 
+  /// Set the return value of the script command to the given string
+  inline void set_str_result(std::string const &s)
+  {
+    result = s;
+  }
+
+  /// Build and return a short help
+  std::string help_string(void) const;
+
+  /// Use scripting language to get the string representation of an object
+  inline char const *obj_to_str(unsigned char *const obj)
+  {
+    return cvm::proxy->script_obj_to_str(obj);
+  }
+
+  enum command {
+    cv_help,
+    cv_version,
+    cv_config,
+    cv_configfile,
+    cv_reset,
+    cv_delete,
+    cv_list,
+    cv_list_biases,
+    cv_load,
+    cv_save,
+    cv_update,
+    cv_addenergy,
+    cv_getenergy,
+    cv_printframe,
+    cv_printframelabels,
+    cv_frame,
+    cv_colvar,
+    cv_colvar_value,
+    cv_colvar_update,
+    cv_colvar_type,
+    cv_colvar_delete,
+    cv_colvar_addforce,
+    cv_colvar_getappliedforce,
+    cv_colvar_gettotalforce,
+    cv_colvar_cvcflags,
+    cv_colvar_getconfig,
+    cv_colvar_get,
+    cv_colvar_set,
+    cv_bias,
+    cv_bias_energy,
+    cv_bias_update,
+    cv_bias_delete,
+    cv_bias_getconfig,
+    cv_bias_get,
+    cv_bias_set,
+    cv_n_commands
+  };
+
+  /// Execute a script command
+  inline int exec_command(command c,
+                          void *pobj,
+                          int objc, unsigned char * const *objv)
+  {
+    return (*(comm_fns[c]))(pobj, objc, objv);
+  }
+
+  /// Get help for a command (TODO reformat for each language?)
+  inline std::string command_help(colvarscript::command c) const
+  {
+    return comm_help[c];
+  }
+
+  /// Clear all object results
+  inline void clear_results()
+  {
+    result.clear();
+  }
+
 private:
+
   /// Run subcommands on colvar
   int proc_colvar(colvar *cv, int argc, unsigned char *const argv[]);
 
@@ -55,17 +138,146 @@ private:
   int proc_features(colvardeps *obj,
                     int argc, unsigned char *const argv[]);
 
-  /// Build and return a short help
-  std::string help_string(void);
+  /// Internal identifiers of command strings
+  std::map<std::string, command> comm_str_map;
 
-public:
+  /// Help strings for each command
+  std::vector<std::string> comm_help;
 
-  inline char const *obj_to_str(unsigned char *const obj)
-  {
-    return cvm::proxy->script_obj_to_str(obj);
-  }
+  /// Number of arguments for each command
+  std::vector<size_t> comm_n_args;
+
+  /// Arguments for each command
+  std::vector< std::vector<std::string> > comm_args;
+
+  /// Implementations of each command
+  std::vector<int (*)(void *, int, unsigned char * const *)> comm_fns;
 
 };
 
 
+/// Get a pointer to the main colvarscript object
+inline static colvarscript *colvarscript_obj()
+{
+  return cvm::main()->proxy->script;
+}
+
+/// Get a pointer to the colvar object pointed to by pobj
+inline static colvar *colvar_obj(void *pobj)
+{
+  return reinterpret_cast<colvar *>(pobj);
+}
+
+/// Get a pointer to the colvarbias object pointed to by pobj
+inline static colvarbias *colvarbias_obj(void *pobj)
+{
+  return reinterpret_cast<colvarbias *>(pobj);
+}
+
+
+#define CVSCRIPT_COMM_FNAME(COMM) cvscript_ ## COMM
+
+#define CVSCRIPT_COMM_PROTO(COMM)                                       \
+  int CVSCRIPT_COMM_FNAME(COMM)(void *, int, unsigned char *const *);
+
+#define CVSCRIPT(COMM,HELP,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY)  \
+  CVSCRIPT_COMM_PROTO(COMM)
+
+#undef COLVARSCRIPT_H
+#endif // #ifndef COLVARSCRIPT_H
+
+
+#ifdef COLVARSCRIPT_CPP
+#define CVSCRIPT_COMM_FN(COMM,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY)       \
+  int CVSCRIPT_COMM_FNAME(COMM)(void *pobj,                             \
+                                int objc, unsigned char *const objv[])  \
+  {                                                                     \
+    colvarscript *script = colvarscript_obj();                          \
+    script->clear_results();                                            \
+    if (objc < 2+N_ARGS_MIN) /* "cv" and "COMM" are 1st and 2nd */ {    \
+      script->set_str_result("Missing arguments\n" +                    \
+                             script->command_help(colvarscript::COMM)); \
+      return COLVARSCRIPT_ERROR;                                        \
+    }                                                                   \
+    if (objc > 2+N_ARGS_MAX) {                                          \
+      script->set_str_result("Too many arguments\n" +                   \
+                             script->command_help(colvarscript::COMM)); \
+      return COLVARSCRIPT_ERROR;                                        \
+    }                                                                   \
+    FN_BODY;                                                            \
+  }
+#undef CVSCRIPT
+#define CVSCRIPT(COMM,HELP,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY) \
+  CVSCRIPT_COMM_FN(COMM,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY)
+#endif // #ifdef COLVARSCRIPT_CPP
+
+
+#ifdef COLVARSCRIPT_INIT_FN
+#define CVSCRIPT_COMM_INIT(COMM,HELP,ARGS) {                    \
+    comm_str_map[#COMM] = COMM;                                 \
+    comm_help[COMM] = HELP;                                     \
+    comm_fns[COMM] = &(CVSCRIPT_COMM_FNAME(COMM));              \
+  }
+#undef CVSCRIPT
+#define CVSCRIPT(COMM,HELP,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY)  \
+  CVSCRIPT_COMM_INIT(COMM,HELP,ARGS)
 #endif
+
+
+#if !defined(COLVARSCRIPT_H) || defined(COLVARSCRIPT_INIT_FN)
+#define COLVARSCRIPT_H
+
+#ifndef COLVARSCRIPT_INIT_FN
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+  // Add optional arguments for command-specific help?
+  CVSCRIPT(cv_help,
+           "Print the help message",
+           0, 0,
+           {},
+           script->set_str_result(script->help_string());
+           return COLVARS_OK;
+           )
+
+  CVSCRIPT(cv_config,
+           "Read configuration from the given string",
+           1, 1,
+           { "conf (str) - Configuration string" },
+           std::string const conf(script->obj_to_str(objv[2]));
+           if (cvm::main()->read_config_string(conf) == COLVARS_OK) {
+             return COLVARS_OK;
+           }
+           script->set_str_result("Error parsing configuration string");
+           return COLVARSCRIPT_ERROR;
+           )
+
+  CVSCRIPT(cv_addenergy,
+           "Add an energy to the MD engine",
+           1, 1,
+           { "E (float) - Amount of energy to add" },
+           cvm::main()->total_bias_energy +=
+             strtod(script->obj_to_str(objv[2]), NULL);
+           return COLVARS_OK;
+           )
+
+  CVSCRIPT(cv_getenergy,
+           "Get the current Colvars energy",
+           1, 1,
+           { "E (float) - Store the energy in this variable" },
+           double *energy = reinterpret_cast<double *>(objv[2]);
+           *energy = cvm::main()->total_bias_energy;
+           return COLVARS_OK;
+           )
+
+#ifndef COLVARSCRIPT_INIT_FN
+#ifdef __cplusplus
+} // extern "C"
+#endif
+#endif
+
+#undef CVSCRIPT
+
+#endif // #ifndef COLVARSCRIPT_H
diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h
index fe3160eb4b..97257d18ad 100644
--- a/lib/colvars/colvartypes.h
+++ b/lib/colvars/colvartypes.h
@@ -705,7 +705,7 @@ public:
   {
     std::stringstream stream(s);
     size_t i = 0;
-    while ((stream >> data[i]) && (i < data.size())) {
+    while ((i < data.size()) && (stream >> data[i])) {
       i++;
     }
     if (i < data.size()) {
diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index 17dff30567..ad2366f3d4 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -120,12 +120,6 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp,
   if (restart_output_prefix_str.rfind(".*") != std::string::npos)
     restart_output_prefix_str.erase(restart_output_prefix_str.rfind(".*"),2);
 
-#if defined(_OPENMP)
-  if (smp_thread_id() == 0) {
-    omp_init_lock(&smp_lock_state);
-  }
-#endif
-
   // initialize multi-replica support, if available
   if (replica_enabled()) {
     MPI_Comm_rank(inter_comm, &inter_me);
@@ -239,6 +233,9 @@ void colvarproxy_lammps::serialize_status(std::string &rst)
   std::ostringstream os;
   colvars->write_restart(os);
   rst = os.str();
+
+  // TODO separate this as its own function?
+  colvars->write_output_files();
 }
 
 // set status from string
@@ -331,89 +328,6 @@ int colvarproxy_lammps::backup_file(char const *filename)
 }
 
 
-#if defined(_OPENMP)
-
-
-// SMP support
-
-int colvarproxy_lammps::smp_enabled()
-{
-  if (b_smp_active) {
-    return COLVARS_OK;
-  }
-  return COLVARS_ERROR;
-}
-
-
-int colvarproxy_lammps::smp_colvars_loop()
-{
-  colvarmodule *cv = this->colvars;
-  colvarproxy_lammps *proxy = (colvarproxy_lammps *) cv->proxy;
-#pragma omp parallel for
-  for (size_t i = 0; i < cv->variables_active_smp()->size(); i++) {
-    colvar *x = (*(cv->variables_active_smp()))[i];
-    int x_item = (*(cv->variables_active_smp_items()))[i];
-    if (cvm::debug()) {
-      cvm::log("["+cvm::to_str(proxy->smp_thread_id())+"/"+cvm::to_str(proxy->smp_num_threads())+
-               "]: calc_colvars_items_smp(), i = "+cvm::to_str(i)+", cv = "+
-               x->name+", cvc = "+cvm::to_str(x_item)+"\n");
-    }
-    x->calc_cvcs(x_item, 1);
-  }
-  return cvm::get_error();
-}
-
-
-int colvarproxy_lammps::smp_biases_loop()
-{
-  colvarmodule *cv = this->colvars;
-#pragma omp parallel for
-  for (size_t i = 0; i < cv->biases_active()->size(); i++) {
-    colvarbias *b = (*(cv->biases_active()))[i];
-    if (cvm::debug()) {
-      cvm::log("Calculating bias \""+b->name+"\" on thread "+
-               cvm::to_str(smp_thread_id())+"\n");
-    }
-    b->update();
-  }
-  return cvm::get_error();
-}
-
-
-int colvarproxy_lammps::smp_thread_id()
-{
-  return omp_get_thread_num();
-}
-
-
-int colvarproxy_lammps::smp_num_threads()
-{
-  return omp_get_max_threads();
-}
-
-
-int colvarproxy_lammps::smp_lock()
-{
-  omp_set_lock(&smp_lock_state);
-  return COLVARS_OK;
-}
-
-
-int colvarproxy_lammps::smp_trylock()
-{
-  return omp_test_lock(&smp_lock_state) ? COLVARS_OK : COLVARS_ERROR;
-}
-
-
-int colvarproxy_lammps::smp_unlock()
-{
-  omp_unset_lock(&smp_lock_state);
-  return COLVARS_OK;
-}
-
-#endif
-
-
 // multi-replica support
 
 void colvarproxy_lammps::replica_comm_barrier() {
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index 6cdf0edfe8..849af410f2 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -25,10 +25,6 @@
 #include <vector>
 #include <iostream>
 
-#if defined(_OPENMP)
-#include <omp.h>
-#endif
-
 /* struct for packed data communication of coordinates and forces. */
 struct commdata {
   int tag,type;
@@ -91,7 +87,8 @@ class colvarproxy_lammps : public colvarproxy {
   // methods for lammps to move data or trigger actions in the proxy
  public:
   void set_temperature(double t) { t_target = t; };
-  bool total_forces_enabled() const { return  total_force_requested; };
+  bool total_forces_enabled() const { return total_force_requested; };
+  bool total_forces_same_step() const { return true; };
   bool want_exit() const { return do_exit; };
 
   // perform colvars computation. returns biasing energy
@@ -140,21 +137,6 @@ class colvarproxy_lammps : public colvarproxy {
   // implementation of optional methods from base class
  public:
 
-#if defined(_OPENMP)
-  // SMP support
-  int smp_enabled();
-  int smp_colvars_loop();
-  int smp_biases_loop();
-  int smp_thread_id();
-  int smp_num_threads();
-protected:
-  omp_lock_t smp_lock_state;
-public:
-  int smp_lock();
-  int smp_trylock();
-  int smp_unlock();
-#endif
-
   // Multi-replica support
   // Indicate if multi-replica support is available and active
   virtual bool replica_enabled() { return (inter_comm != MPI_COMM_NULL); }
diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h
index 0eb6f2d95a..e89e00ba03 100644
--- a/src/USER-COLVARS/colvarproxy_lammps_version.h
+++ b/src/USER-COLVARS/colvarproxy_lammps_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2017-07-19"
+#define COLVARPROXY_VERSION "2017-10-11"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index 59e6c46b76..5897b9c5f0 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -913,6 +913,7 @@ void FixColvars::write_restart(FILE *fp)
   if (me == 0) {
     std::string rest_text("");
     proxy->serialize_status(rest_text);
+    // TODO call write_output_files()
     const char *cvm_state = rest_text.c_str();
     int len = strlen(cvm_state) + 1; // need to include terminating NULL byte.
     fwrite(&len,sizeof(int),1,fp);
-- 
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