From c33d8d64fa8c0fa27f6e429c24bf295c5eff5c61 Mon Sep 17 00:00:00 2001 From: =?utf8?q?Vedran=20Mileti=C4=87?= Date: Mon, 14 Aug 2017 17:33:31 +0200 Subject: [PATCH] Improve the "files not present" error message It's possible to use -deffnm in restarts even if it wasn't used in the initial simulation. This can lead to absurd situations such as: Expected output files not present or named differently: pullx.xvg pullf.xvg where pullx.xvg and pullf.xvg are present and named exactly as listed, but GROMACS expects them to be named as -deffnm requested. The improved error message suggest to the user to check for that possibility. Refs #942 (partial workaround) Change-Id: I983a7a2be791a634b877b0cbadb34e56a1ee2f82 --- src/gromacs/mdrunutility/handlerestart.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/gromacs/mdrunutility/handlerestart.cpp b/src/gromacs/mdrunutility/handlerestart.cpp index c434fff327..529b47be37 100644 --- a/src/gromacs/mdrunutility/handlerestart.cpp +++ b/src/gromacs/mdrunutility/handlerestart.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2015,2016, by the GROMACS development team, led by + * Copyright (c) 2015,2016,2017, 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. @@ -181,7 +181,9 @@ read_checkpoint_data(const char *filename, int *simulation_part, "Checkpointing is merely intended for plain continuation of runs. " "For safety reasons you must specify all file names (e.g. with -deffnm), " "and all these files must match the names used in the run prior to checkpointing " - "since we will append to them by default. If the files are not available, you " + "since we will append to them by default. If you used -deffnm and the files listed above as not " + "present are in fact present, try explicitly specifying them in respective mdrun options. " + "If the files are not available, you " "can add the -noappend flag to mdrun and write separate new parts. " "For mere concatenation of files, you should use the gmx trjcat tool instead.", nfiles-nexist, nfiles); -- 2.11.4.GIT