From c289d8f778bcbd25dbcfbcd66115055168381914 Mon Sep 17 00:00:00 2001 From: Rossen Apostolov Date: Tue, 6 May 2014 16:23:25 +0200 Subject: [PATCH] Normal modes don't work currently with virtual sites or shells. Refs #879. Change-Id: I1c45b5a4b4c97feff222dccbbbb884e0153ad0c5 --- src/kernel/grompp.c | 5 +++++ src/kernel/md.c | 12 ++++++++++++ 2 files changed, 17 insertions(+) diff --git a/src/kernel/grompp.c b/src/kernel/grompp.c index 70c2041b7b..2831a3dbb5 100644 --- a/src/kernel/grompp.c +++ b/src/kernel/grompp.c @@ -1547,6 +1547,11 @@ int cmain (int argc, char *argv[]) } } + if (nvsite && ir->eI == eiNM) + { + gmx_fatal(FARGS, "Normal Mode analysis is not supported with virtual sites.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n"); + } + if (ir->cutoff_scheme == ecutsVERLET) { fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n", diff --git a/src/kernel/md.c b/src/kernel/md.c index 7091591483..6b864b7a9e 100644 --- a/src/kernel/md.c +++ b/src/kernel/md.c @@ -348,6 +348,18 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], (DOMAINDECOMP(cr) && !MASTER(cr))) ? NULL : state_global->x); + if (shellfc && ir->eI == eiNM) + { + /* Currently shells don't work with Normal Modes */ + gmx_fatal(FARGS, "Normal Mode analysis is not supported with shells.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n"); + } + + if (vsite && ir->eI == eiNM) + { + /* Currently virtual sites don't work with Normal Modes */ + gmx_fatal(FARGS, "Normal Mode analysis is not supported with virtual sites.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n"); + } + if (DEFORM(*ir)) { #ifdef GMX_THREAD_MPI -- 2.22.0