Clarify XTC error message

Explain that the fatal error can also be
triggered by coordinates that are NaN, or
if the scaled values cannot be represented
with integers.

Fixes #2152.

Change-Id: I6eec60df48fe3994258bf8dce00ff33328c93f13

diff --git a/cmake/gmxVersionInfo.cmake b/cmake/gmxVersionInfo.cmake
index e2936d960b328cc3a9829716e53bb4bf26b917b0..f2977622e9091728aa35a2358e6da526c1daa466 100644 (file)
--- a/cmake/gmxVersionInfo.cmake
+++ b/cmake/gmxVersionInfo.cmake
@@ -1,7 +1,7 @@
 #
 # This file is part of the GROMACS molecular simulation package.
 #
-# Copyright (c) 2014,2015,2016,2017, by the GROMACS development team, led by
+# Copyright (c) 2014,2015,2016,2017,2018, 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.

diff --git a/src/gromacs/mdlib/mdoutf.cpp b/src/gromacs/mdlib/mdoutf.cpp
index 0dac9e7f2f59f0168c0d8afae98f8abe6f8cca04..5f9a06022777989afe2afdb29a5affed5e7f4254 100644 (file)
--- a/src/gromacs/mdlib/mdoutf.cpp
+++ b/src/gromacs/mdlib/mdoutf.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017,2018, 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.
@@ -369,7 +369,10 @@ void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
             if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
                           state_local->box, xxtc, of->x_compression_precision) == 0)
             {
-                gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
+                gmx_fatal(FARGS,
+                          "XTC error. This indicates you are out of disk space, or a "
+                          "simulation with major instabilities resulting in coordinates "
+                          "that are NaN or too large to be represented in the XTC format.\n");
             }
             gmx_fwrite_tng(of->tng_low_prec,
                            TRUE,