void PlumedMain::update(){
if(!active)return;
stopwatch.start("6 Update");
// update step (for statistics, etc)
updateFlags.push(true);
for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
(*p)->beforeUpdate();
if((*p)->isActive() && (*p)->checkUpdate() && updateFlagsTop()) (*p)->update();
}
while(!updateFlags.empty()) updateFlags.pop();
if(!updateFlags.empty()) plumed_merror("non matching changes in the update flags");
// Check that no action has told the calculation to stop
if(stopNow){
if(stopFlag) (*stopFlag)=1;
else plumed_merror("your md code cannot handle plumed stop events - add a call to plumed.comm(stopFlag,stopCondition)");
}
// flush by default every 10000 steps
// hopefully will not affect performance
if(step%10000==0){
fflush();
log.flush();
for(ActionSet::const_iterator p=actionSet.begin();p!=actionSet.end();++p) (*p)->fflush();
}
stopwatch.stop("6 Update");
}
void PlumedMain::update() {
if(!active)return;
stopwatch.start("6 Update");
// update step (for statistics, etc)
updateFlags.push(true);
for(const auto & p : actionSet) {
p->beforeUpdate();
if(p->isActive() && p->checkUpdate() && updateFlagsTop()) p->update();
}
while(!updateFlags.empty()) updateFlags.pop();
if(!updateFlags.empty()) plumed_merror("non matching changes in the update flags");
// Check that no action has told the calculation to stop
if(stopNow) {
if(stopFlag) (*stopFlag)=1;
else plumed_merror("your md code cannot handle plumed stop events - add a call to plumed.comm(stopFlag,stopCondition)");
}
// flush by default every 10000 steps
// hopefully will not affect performance
// also if receive checkpointing signal
if(step%10000==0||doCheckPoint) {
fflush();
log.flush();
for(const auto & p : actionSet) p->fflush();
}
stopwatch.stop("6 Update");
}
