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
{
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);
}
{
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 */
if (shellfc && ir->eI == eiNM)
{
/* Currently shells don't work with Normal Modes */