Add checkpointing for MdModules

[alexxy/gromacs.git] / src / gromacs / mdrun / minimize.cpp

diff --git a/src/gromacs/mdrun/minimize.cpp b/src/gromacs/mdrun/minimize.cpp
index 46afcb94efe48cce6a35f8b8dba1157d0bcb74aa..e6d9148121f5df6cf41f328c341939be57e473a4 100644 (file)
--- a/src/gromacs/mdrun/minimize.cpp
+++ b/src/gromacs/mdrun/minimize.cpp
@@ -1113,7 +1113,7 @@ LegacySimulator::do_cg()
             state_global, top_global, s_min, &top,
             nrnb, fr, &graph, mdAtoms, &gstat,
             vsite, constr, nullptr);
-    gmx_mdoutf       *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, inputrec, top_global, nullptr, wcycle,
+    gmx_mdoutf       *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, mdModulesNotifier, inputrec, top_global, nullptr, wcycle,
                                          StartingBehavior::NewSimulation);
     gmx::EnergyOutput energyOutput(mdoutf_get_fp_ene(outf), top_global, inputrec, pull_work, nullptr, false);
 
@@ -1752,7 +1752,7 @@ LegacySimulator::do_lbfgs()
             state_global, top_global, &ems, &top,
             nrnb, fr, &graph, mdAtoms, &gstat,
             vsite, constr, nullptr);
-    gmx_mdoutf       *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, inputrec, top_global, nullptr, wcycle,
+    gmx_mdoutf       *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, mdModulesNotifier, inputrec, top_global, nullptr, wcycle,
                                          StartingBehavior::NewSimulation);
     gmx::EnergyOutput energyOutput(mdoutf_get_fp_ene(outf), top_global, inputrec, pull_work, nullptr, false);
 
@@ -2447,7 +2447,7 @@ LegacySimulator::do_steep()
             state_global, top_global, s_try, &top,
             nrnb, fr, &graph, mdAtoms, &gstat,
             vsite, constr, nullptr);
-    gmx_mdoutf       *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, inputrec, top_global, nullptr, wcycle,
+    gmx_mdoutf       *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, mdModulesNotifier, inputrec, top_global, nullptr, wcycle,
                                          StartingBehavior::NewSimulation);
     gmx::EnergyOutput energyOutput(mdoutf_get_fp_ene(outf), top_global, inputrec, pull_work, nullptr, false);
 
@@ -2705,7 +2705,7 @@ LegacySimulator::do_nm()
             state_global, top_global, &state_work, &top,
             nrnb, fr, &graph, mdAtoms, &gstat,
             vsite, constr, &shellfc);
-    gmx_mdoutf            *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, inputrec, top_global, nullptr, wcycle,
+    gmx_mdoutf            *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, mdModulesNotifier, inputrec, top_global, nullptr, wcycle,
                                               StartingBehavior::NewSimulation);
 
     std::vector<int>       atom_index = get_atom_index(top_global);