fix build from last merge

Signed-off-by: Conrad Hübler <[email protected]>

src/capabilities/simplemd.cpp

@@ -351,8 +351,6 @@ bool SimpleMD::Initialise()
         result_file.close();
     }
 
-    static std::random_device rd{};
-    static std::mt19937 gen{ rd() };
     if (m_seed == -1) {
         const auto start = std::chrono::high_resolution_clock::now();
         m_seed = std::chrono::duration_cast<std::chrono::seconds>(start.time_since_epoch()).count();
@@ -521,7 +519,7 @@ bool SimpleMD::Initialise()
         config["silent"] = true;
         config["reorder"] = false;
         for (int i = 0; i < m_threads; ++i) {
-            auto* thread = new BiasThread(m_rmsd_mtd_molecule, config);
+            auto* thread = new BiasThread(m_rmsd_mtd_molecule, config, m_nocolvarfile, m_nohillsfile);
             thread->setDT(m_rmsd_DT);
             thread->setk(m_k_rmsd);
             thread->setalpha(m_alpha_rmsd);
@@ -983,7 +981,7 @@ bool SimpleMD::LoadRestartInformation(const json& state)
     }
 
     try {
-        m_rattle_tolerance = state["rattle_tolerance"];
+        m_rattle_tol_12 = state["rattle_tol_12"];
     } catch ([[maybe_unused]] json::type_error& e) {
     }
 

src/capabilities/simplemd.h

@@ -313,7 +313,7 @@ class SimpleMD : public CurcumaMethod {
     double m_T0 = 298.15, m_aver_Temp = 0, m_aver_rattle_Temp = 0, m_rmsd = 1.5;
     double m_x0 = 0, m_y0 = 0, m_z0 = 0;
     double m_Ekin_exchange = 0.0;
-    std::vector<double> m_current_geometry, m_mass, m_velocities, m_gradient, m_rmass, m_virial, m_gradient_bias, m_scaling_vector_linear, m_scaling_vector_nonlinear;
+    std::vector<double> m_current_geometry, m_mass, m_velocities, m_gradient, m_rmass, m_virial, m_gradient_bias, m_scaling_vector_linear, m_scaling_vector_nonlinear, m_rt_geom_1, m_rt_geom_2, m_rt_velo;
     std::vector<Position> m_curr_dipoles;
     std::vector<int> m_atomtype;
     Molecule m_molecule, m_reference, m_target, m_rmsd_mtd_molecule;