Describe the configured precision correctly for mdrun

We adopted the build configuration naming scheme for GMX_DOUBLE
"mixed" vs "double" some years ago so that people knew we don't reduce
forces in mdrun solely in single. This change improves consistency in
this regard in the cases that are important to users, ie. log files
and messages about checkpoint restarts.

Various file-reading tools still refer to "single" in contexts where
they are reading floats, which is fine.

diff --git a/src/gromacs/fileio/checkpoint.cpp b/src/gromacs/fileio/checkpoint.cpp
index 600ca0bab8e093adf09f45720721271eb57b56b4..fadc3d283e1e015c38ae83c6a8378f499dfecc65 100644 (file)
--- a/src/gromacs/fileio/checkpoint.cpp
+++ b/src/gromacs/fileio/checkpoint.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 2008,2009,2010,2011,2012 by the GROMACS development team.
  * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -2424,7 +2424,7 @@ static void check_match(FILE*                           fplog,
     {
         const char msg_precision_difference[] =
                 "You are continuing a simulation with a different precision. Not matching\n"
-                "single/double precision will lead to precision or performance loss.\n";
+                "mixed/double precision will lead to precision or performance loss.\n";
         if (fplog)
         {
             fprintf(fplog, "%s\n", msg_precision_difference);

diff --git a/src/gromacs/utility/binaryinformation.cpp b/src/gromacs/utility/binaryinformation.cpp
index 7b1131f111cdab44464c663f2d199d532c8d05bf..43ba3d508862dd41bcb1c4dd08a3d2606f84d135 100644 (file)
--- a/src/gromacs/utility/binaryinformation.cpp
+++ b/src/gromacs/utility/binaryinformation.cpp
@@ -284,7 +284,7 @@ void gmx_print_version_info(gmx::TextWriter* writer)
 #if GMX_DOUBLE
     writer->writeLine("Precision:          double");
 #else
-    writer->writeLine("Precision:          single");
+    writer->writeLine("Precision:          mixed");
 #endif
     writer->writeLine(formatString("Memory model:       %u bit", static_cast<unsigned>(8 * sizeof(void*))));