Merge "Merge release-2019 branch into master"

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

diff --git a/src/gromacs/mdlib/lincs.cpp b/src/gromacs/mdlib/lincs.cpp
index 29537ff92c80bbde75d32cd2092fd40e091646d2..f5eb0a2dc3f3099ecf9ba1340a3763ec23acdd92 100644 (file)
--- a/src/gromacs/mdlib/lincs.cpp
+++ b/src/gromacs/mdlib/lincs.cpp
@@ -1354,7 +1354,7 @@ static void set_lincs_matrix(Lincs *li, real *invmass, real lambda)
         {
             set_lincs_matrix_task(li, &li->task[th], invmass,
                                   &ncc_triangle, &nCrossTaskTriangles);
-            ntriangle = li->task[th].ntriangle;
+            ntriangle += li->task[th].ntriangle;
         }
         GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
     }
@@ -2330,7 +2330,7 @@ bool constrain_lincs(bool computeRmsd,
                      int64_t step,
                      Lincs *lincsd, const t_mdatoms &md,
                      const t_commrec *cr,
-                     const gmx_multisim_t &ms,
+                     const gmx_multisim_t *ms,
                      const rvec *x, rvec *xprime, rvec *min_proj,
                      matrix box, t_pbc *pbc,
                      real lambda, real *dvdlambda,
@@ -2476,9 +2476,9 @@ bool constrain_lincs(bool computeRmsd,
             {
                 cconerr(lincsd, xprime, pbc,
                         &ncons_loc, &p_ssd, &p_max, &p_imax);
-                if (isMultiSim(&ms))
+                if (isMultiSim(ms))
                 {
-                    sprintf(buf3, " in simulation %d", ms.sim);
+                    sprintf(buf3, " in simulation %d", ms->sim);
                 }
                 else
                 {