Fix estimate of the size of a j list

There is no need to truncate this to an integer. It's made and
consumed as a real.

Change-Id: Idbcc4040428d4a6a3e2a96b69c83e6c11fbe93f2

diff --git a/src/gromacs/nbnxm/pairlist.cpp b/src/gromacs/nbnxm/pairlist.cpp
index 0d008e9f151ba1b6a72008eed44f45cfebb7ff42..de0a081d517062cf2acb5411699e7d8809f07456 100644 (file)
--- a/src/gromacs/nbnxm/pairlist.cpp
+++ b/src/gromacs/nbnxm/pairlist.cpp
@@ -2607,7 +2607,7 @@ static void get_nsubpair_target(const Nbnxm::GridSet      &gridSet,
      */
     *nsubpair_target  = std::max(nsubpair_target_min,
                                  roundToInt(nsp_est/min_ci_balanced));
-    *nsubpair_tot_est = static_cast<int>(nsp_est);
+    *nsubpair_tot_est = nsp_est;
 
     if (debug)
     {