From: David van der Spoel <spoel@xray.bmc.uu.se>
Date: Wed, 25 Jun 2014 07:06:30 +0000 (+0200)
Subject: Added check for domain decomposition and shells.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=69837f7c3245f366b740ffe9aeb48339a0564659;p=alexxy%2Fgromacs.git

Added check for domain decomposition and shells.

Fixes #1376 in as much as that it prevents incorrect calculations.
Can be left out when merging to 5.0 that does not support
particle decomposition. In 5.0 we can write a message about OpenMP
if that works with shells.
Change-Id: Ic07ae70cd3cd5298b6b2d579719da4d267b2d8fb
---

diff --git a/src/kernel/md.c b/src/kernel/md.c
index c9415eee96..4c4a88c174 100644
--- a/src/kernel/md.c
+++ b/src/kernel/md.c
@@ -351,6 +351,10 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     {
         gmx_fatal(FARGS, "You have nstcalcenergy set to a value (%d) that is different from 1.\nThis is not supported in combinations with shell particles.\nPlease make a new tpr file.", ir->nstcalcenergy);
     }
+    if (shellfc && DOMAINDECOMP(cr))
+    {
+        gmx_fatal(FARGS, "In order to run parallel simulations with shells you need to use the -pd flag to mdrun.");
+    }
     if (shellfc && ir->eI == eiNM)
     {
         /* Currently shells don't work with Normal Modes */