Remove use of graph in do_force()

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

diff --git a/src/gromacs/mdrun/tpi.cpp b/src/gromacs/mdrun/tpi.cpp
index c63a01325750c7a61ab6dcd5e7a457624ae3f17d..e33081a46a37a729d3c6ec10ce0ce5e61f04d1e0 100644 (file)
--- a/src/gromacs/mdrun/tpi.cpp
+++ b/src/gromacs/mdrun/tpi.cpp
@@ -741,12 +741,7 @@ void LegacySimulator::do_tpi()
             clear_mat(vir);
             clear_mat(pres);
 
-            /* Calc energy (no forces) on new positions.
-             * Since we only need the intermolecular energy
-             * and the RF exclusion terms of the inserted molecule occur
-             * within a single charge group we can pass NULL for the graph.
-             * This also avoids shifts that would move charge groups
-             * out of the box. */
+            /* Calc energy (no forces) on new positions. */
             /* Make do_force do a single node force calculation */
             cr->nnodes = 1;
 
@@ -759,7 +754,7 @@ void LegacySimulator::do_tpi()
             do_force(fplog, cr, ms, inputrec, nullptr, nullptr, imdSession, pull_work, step, nrnb,
                      wcycle, &top, state_global->box, state_global->x.arrayRefWithPadding(),
                      &state_global->hist, f.arrayRefWithPadding(), force_vir, mdatoms, enerd, fcd,
-                     state_global->lambda, nullptr, fr, runScheduleWork, nullptr, mu_tot, t, nullptr,
+                     state_global->lambda, fr, runScheduleWork, nullptr, mu_tot, t, nullptr,
                      GMX_FORCE_NONBONDED | GMX_FORCE_ENERGY | (bStateChanged ? GMX_FORCE_STATECHANGED : 0),
                      DDBalanceRegionHandler(nullptr));
             std::feclearexcept(FE_DIVBYZERO | FE_INVALID | FE_OVERFLOW);