void Sprint::apply() {
std::vector<Vector>& f(modifyForces());
Tensor& v(modifyVirial());
unsigned nat=getNumberOfAtoms();
std::vector<double> forces( 3*getNumberOfAtoms() + 9 );
for(int i=0; i<getNumberOfComponents(); ++i) {
if( getPntrToComponent(i)->applyForce( forces ) ) {
for(unsigned j=0; j<nat; ++j) {
f[j][0]+=forces[3*j+0];
f[j][1]+=forces[3*j+1];
f[j][2]+=forces[3*j+2];
}
v(0,0)+=forces[3*nat+0];
v(0,1)+=forces[3*nat+1];
v(0,2)+=forces[3*nat+2];
v(1,0)+=forces[3*nat+3];
v(1,1)+=forces[3*nat+4];
v(1,2)+=forces[3*nat+5];
v(2,0)+=forces[3*nat+6];
v(2,1)+=forces[3*nat+7];
v(2,2)+=forces[3*nat+8];
}
}
}
void Colvar::apply(){
vector<Vector>& f(modifyForces());
Tensor& v(modifyVirial());
unsigned nat=getNumberOfAtoms();
for(unsigned i=0;i<f.size();i++){
f[i][0]=0.0;
f[i][1]=0.0;
f[i][2]=0.0;
}
v.zero();
if(!isEnergy){
for(int i=0;i<getNumberOfComponents();++i){
if( getPntrToComponent(i)->applyForce( forces ) ){
for(unsigned j=0;j<nat;++j){
f[j][0]+=forces[3*j+0];
f[j][1]+=forces[3*j+1];
f[j][2]+=forces[3*j+2];
}
v(0,0)+=forces[3*nat+0];
v(0,1)+=forces[3*nat+1];
v(0,2)+=forces[3*nat+2];
v(1,0)+=forces[3*nat+3];
v(1,1)+=forces[3*nat+4];
v(1,2)+=forces[3*nat+5];
v(2,0)+=forces[3*nat+6];
v(2,1)+=forces[3*nat+7];
v(2,2)+=forces[3*nat+8];
}
}
} else if( isEnergy ){
forces.resize(1);
if( getPntrToComponent(0)->applyForce( forces ) ) modifyForceOnEnergy()+=forces[0];
}
}
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];
}
}
