From: Roland Schulz <roland@utk.edu>
Date: Wed, 26 Nov 2014 01:10:03 +0000 (-0500)
Subject: Merge release-5-0 into master
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=cf4fd54bbe5f519e95b3e4b4bbf0672026894ff4;p=alexxy%2Fgromacs.git

Merge release-5-0 into master

Conflicts:
	src/gromacs/mdlib/domdec.cpp (std::max)

Change-Id: Iaa77c561f52cf5815c35cb08008cf578d1be2314
---

cf4fd54bbe5f519e95b3e4b4bbf0672026894ff4
diff --cc src/gromacs/domdec/domdec.cpp
index 6074bcc9ab,307276d49d..f70b5c902d
--- a/src/gromacs/domdec/domdec.cpp
+++ b/src/gromacs/domdec/domdec.cpp
@@@ -6830,18 -6816,18 +6830,18 @@@ gmx_domdec_t *init_domain_decomposition
                  /* No special bonded communication,
                   * simply increase the DD cut-off.
                   */
 -                r_bonded_limit     = 1.1*max(r_2b, r_mb);
 +                r_bonded_limit     = tenPercentMargin*std::max(r_2b, r_mb);
                  comm->cutoff_mbody = r_bonded_limit;
 -                comm->cutoff       = max(comm->cutoff, comm->cutoff_mbody);
 +                comm->cutoff       = std::max(comm->cutoff, comm->cutoff_mbody);
              }
          }
-         comm->cellsize_limit = std::max(comm->cellsize_limit, r_bonded_limit);
          if (fplog)
          {
              fprintf(fplog,
                      "Minimum cell size due to bonded interactions: %.3f nm\n",
-                     comm->cellsize_limit);
+                     r_bonded_limit);
          }
 -        comm->cellsize_limit = max(comm->cellsize_limit, r_bonded_limit);
++        comm->cellsize_limit = std::max(comm->cellsize_limit, r_bonded_limit);
      }
  
      if (dd->bInterCGcons && rconstr <= 0)