Merge branch release-2018 into release-2019

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

diff --git a/src/gromacs/mdrun/minimize.cpp b/src/gromacs/mdrun/minimize.cpp
index f84c15268e0b9be7b1e054b5e90293266049ef3b..22f9f4f7cedffa4a6e690c9e1cfd01dfb1eb88ba 100644 (file)
--- a/src/gromacs/mdrun/minimize.cpp
+++ b/src/gromacs/mdrun/minimize.cpp
@@ -2886,7 +2886,7 @@ Integrator::do_nm()
                 }
                 else
                 {
-                    energyEvaluator.run(&state_work, mu_tot, vir, pres, atom*2+dx, FALSE);
+                    energyEvaluator.run(&state_work, mu_tot, vir, pres, aid*2+dx, FALSE);
                 }
 
                 cr->nnodes = nnodes;
@@ -2919,7 +2919,7 @@ Integrator::do_nm()
             }
             else
             {
-                for (node = 0; (node < nnodes && atom+node < atom_index.size()); node++)
+                for (node = 0; (node < nnodes && aid+node < atom_index.size()); node++)
                 {
                     if (node > 0)
                     {
@@ -2931,7 +2931,7 @@ Integrator::do_nm()
 #endif
                     }
 
-                    row = (atom + node)*DIM + d;
+                    row = (aid + node)*DIM + d;
 
                     for (size_t j = 0; j < atom_index.size(); j++)
                     {