void Function::apply()
{
const unsigned noa=getNumberOfArguments();
const unsigned ncp=getNumberOfComponents();
const unsigned cgs=comm.Get_size();
vector<double> f(noa,0.0);
unsigned stride=1;
unsigned rank=0;
if(ncp>4*cgs) {
stride=comm.Get_size();
rank=comm.Get_rank();
}
unsigned at_least_one_forced=0;
#pragma omp parallel num_threads(OpenMP::getNumThreads()) shared(f)
{
vector<double> omp_f(noa,0.0);
vector<double> forces(noa);
#pragma omp for reduction( + : at_least_one_forced)
for(unsigned i=rank; i<ncp; i+=stride) {
if(getPntrToComponent(i)->applyForce(forces)) {
at_least_one_forced+=1;
for(unsigned j=0; j<noa; j++) omp_f[j]+=forces[j];
}
}
#pragma omp critical
for(unsigned j=0; j<noa; j++) f[j]+=omp_f[j];
}
if(noa>0&&ncp>4*cgs) { comm.Sum(&f[0],noa); comm.Sum(at_least_one_forced); }
if(at_least_one_forced>0) for(unsigned i=0; i<noa; ++i) getPntrToArgument(i)->addForce(f[i]);
}
void Colvar::apply(){
vector<Vector>& f(modifyForces());
Tensor& v(modifyVirial());
const unsigned nat=getNumberOfAtoms();
const unsigned ncp=getNumberOfComponents();
const unsigned fsz=f.size();
for(unsigned i=0;i<fsz;i++) f[i].zero();
v.zero();
unsigned stride=1;
unsigned rank=0;
if(ncp>comm.Get_size()) {
stride=comm.Get_size();
rank=comm.Get_rank();
}
unsigned nt=OpenMP::getNumThreads();
if(nt>ncp/(2.*stride)) nt=1;
if(!isEnergy){
#pragma omp parallel num_threads(nt)
{
vector<Vector> omp_f(fsz);
Tensor omp_v;
vector<double> forces(3*nat+9);
#pragma omp for
for(unsigned i=rank;i<ncp;i+=stride){
if(getPntrToComponent(i)->applyForce(forces)){
for(unsigned j=0;j<nat;++j){
omp_f[j][0]+=forces[3*j+0];
omp_f[j][1]+=forces[3*j+1];
omp_f[j][2]+=forces[3*j+2];
}
omp_v(0,0)+=forces[3*nat+0];
omp_v(0,1)+=forces[3*nat+1];
omp_v(0,2)+=forces[3*nat+2];
omp_v(1,0)+=forces[3*nat+3];
omp_v(1,1)+=forces[3*nat+4];
omp_v(1,2)+=forces[3*nat+5];
omp_v(2,0)+=forces[3*nat+6];
omp_v(2,1)+=forces[3*nat+7];
omp_v(2,2)+=forces[3*nat+8];
}
}
#pragma omp critical
{
for(unsigned j=0;j<nat;++j) f[j]+=omp_f[j];
v+=omp_v;
}
}
if(ncp>comm.Get_size()) {
if(fsz>0) comm.Sum(&f[0][0],3*fsz);
comm.Sum(&v[0][0],9);
}
} else if( isEnergy ){
vector<double> forces(1);
if(getPntrToComponent(0)->applyForce(forces)) modifyForceOnEnergy()+=forces[0];
}
}
