Move foreign potential energy accumulation

[alexxy/gromacs.git] / src / gromacs / mdlib / sim_util.cpp

diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
index 611ca913dcef259eae92db64f8e2b355909d3268..1d61a68c59a3456ccfc2157437ff7d9abcb0fe55 100644 (file)
--- a/src/gromacs/mdlib/sim_util.cpp
+++ b/src/gromacs/mdlib/sim_util.cpp
@@ -201,10 +201,6 @@ static void pull_potential_wrapper(const t_commrec*               cr,
             pull_potential(pull_work, mdatoms->massT, &pbc, cr, t, lambda[efptRESTRAINT],
                            as_rvec_array(x.data()), force, &dvdl);
     enerd->dvdl_lin[efptRESTRAINT] += dvdl;
-    for (auto& dhdl : enerd->dhdlLambda)
-    {
-        dhdl += dvdl;
-    }
     wallcycle_stop(wcycle, ewcPULLPOT);
 }
 
@@ -235,11 +231,6 @@ static void pme_receive_force_ener(t_forcerec*           fr,
     enerd->dvdl_lin[efptCOUL] += dvdl_q;
     enerd->dvdl_lin[efptVDW] += dvdl_lj;
 
-    for (auto& dhdl : enerd->dhdlLambda)
-    {
-        dhdl += dvdl_q + dvdl_lj;
-    }
-
     if (wcycle)
     {
         dd_cycles_add(cr->dd, cycles_seppme, ddCyclPME);
@@ -1865,6 +1856,7 @@ void do_force(FILE*                               fplog,
         {
             enerd->term[F_DISPCORR] = correction.energy;
             enerd->term[F_DVDL_VDW] += correction.dvdl;
+            enerd->dvdl_lin[efptVDW] += correction.dvdl;
         }
         if (stepWork.computeVirial)
         {
@@ -1894,7 +1886,6 @@ void do_force(FILE*                               fplog,
     {
         /* Compute the final potential energy terms */
         accumulatePotentialEnergies(enerd, lambda, inputrec->fepvals);
-        ;
 
         if (!EI_TPI(inputrec->eI))
         {