Use 64bit integers to store prev timestep

Should fix #639
Colvars · Dec 5, 2023 · 4bef804 · 4bef804
1 parent 7934bb6
commit 4bef804
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Showing 11 changed files with 7 additions and 11 deletions.
diff --git a/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp
@@ -391,7 +391,6 @@ void colvarproxy_gromacs::update_data(const t_commrec *cr, int64_t const step, t
     if (first_timestep) {
       first_timestep = false;
     } else {
-      // Use the time step number inherited from GROMACS
       if ( step - previous_gmx_step == 1 )
         colvars->it++;
       // Other cases?

diff --git a/gromacs/gromacs-2020.x/colvarproxy_gromacs.h b/gromacs/gromacs-2020.x/colvarproxy_gromacs.h
@@ -32,7 +32,7 @@ class colvarproxy_gromacs : public colvarproxy, public gmx::IForceProvider {
   bool colvars_restart;
   std::string config_file;
   size_t restart_frequency_s;
-  int previous_gmx_step;
+  int64_t previous_gmx_step;
   double bias_energy;
 
   bool gmx_bNS; // Is this a neighbor-search step? Eventually will become unnecessary

diff --git a/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp
@@ -393,7 +393,6 @@ void colvarproxy_gromacs::update_data(const t_commrec *cr, int64_t const step, t
     if (first_timestep) {
       first_timestep = false;
     } else {
-      // Use the time step number inherited from GROMACS
       if ( step - previous_gmx_step == 1 )
         colvars->it++;
       // Other cases?

diff --git a/gromacs/gromacs-2021.x/colvarproxy_gromacs.h b/gromacs/gromacs-2021.x/colvarproxy_gromacs.h
@@ -32,7 +32,7 @@ class colvarproxy_gromacs : public colvarproxy, public gmx::IForceProvider {
   bool colvars_restart;
   std::string config_file;
   size_t restart_frequency_s;
-  int previous_gmx_step;
+  int64_t previous_gmx_step;
   double bias_energy;
 
   bool gmx_bNS; // Is this a neighbor-search step? Eventually will become unnecessary

diff --git a/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp
@@ -393,7 +393,6 @@ void colvarproxy_gromacs::update_data(const t_commrec *cr, int64_t const step, t
     if (first_timestep) {
       first_timestep = false;
     } else {
-      // Use the time step number inherited from GROMACS
       if ( step - previous_gmx_step == 1 )
         colvars->it++;
       // Other cases?

diff --git a/gromacs/gromacs-2022.x/colvarproxy_gromacs.h b/gromacs/gromacs-2022.x/colvarproxy_gromacs.h
@@ -32,7 +32,7 @@ class colvarproxy_gromacs : public colvarproxy, public gmx::IForceProvider {
   bool colvars_restart;
   std::string config_file;
   size_t restart_frequency_s;
-  int previous_gmx_step;
+  int64_t previous_gmx_step;
   double bias_energy;
 
   bool gmx_bNS; // Is this a neighbor-search step? Eventually will become unnecessary

diff --git a/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp
@@ -393,7 +393,6 @@ void colvarproxy_gromacs::update_data(const t_commrec *cr, int64_t const step, t
     if (first_timestep) {
       first_timestep = false;
     } else {
-      // Use the time step number inherited from GROMACS
       if ( step - previous_gmx_step == 1 )
         colvars->it++;
       // Other cases?

diff --git a/gromacs/gromacs-2023.x/colvarproxy_gromacs.h b/gromacs/gromacs-2023.x/colvarproxy_gromacs.h
@@ -32,7 +32,7 @@ class colvarproxy_gromacs : public colvarproxy, public gmx::IForceProvider {
   bool colvars_restart;
   std::string config_file;
   size_t restart_frequency_s;
-  int previous_gmx_step;
+  int64_t previous_gmx_step;
   double bias_energy;
 
   bool gmx_bNS; // Is this a neighbor-search step? Eventually will become unnecessary

diff --git a/lammps/src/COLVARS/colvarproxy_lammps.h b/lammps/src/COLVARS/colvarproxy_lammps.h
@@ -34,7 +34,7 @@ class colvarproxy_lammps : public colvarproxy {
 
   // state of LAMMPS properties
   double bias_energy;
-  int previous_step;
+  cvm::step_number previous_step;
 
   bool first_timestep;
   bool do_exit;

diff --git a/namd/src/colvarproxy_namd.h b/namd/src/colvarproxy_namd.h
@@ -46,7 +46,7 @@ class colvarproxy_namd : public colvarproxy, public GlobalMaster {
   Random random;
 
   bool first_timestep;
-  size_t previous_NAMD_step;
+  cvm::step_number previous_NAMD_step;
 
   /// Used to submit restraint energy as MISC
   SubmitReduction *reduction;

diff --git a/src/colvarproxy_tcl.cpp b/src/colvarproxy_tcl.cpp
@@ -83,7 +83,7 @@ int colvarproxy_tcl::tcl_run_file(std::string const &fileName)
   Tcl_Interp *const interp = get_tcl_interp();
   int err = Tcl_EvalFile(interp, fileName.c_str());
   if (err != TCL_OK) {
-    cvm::log("Error while executing Tcl script file" + fileName + ":\n");
+    cvm::log("Error while executing Tcl script file \"" + fileName + "\":\n");
     cvm::error(Tcl_GetStringResult(interp));
     return COLVARS_ERROR;
   }