Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2019 The plumed team
       3             :    (see the PEOPLE file at the root of the distribution for a list of names)
       4             : 
       5             :    See http://www.plumed.org for more information.
       6             : 
       7             :    This file is part of plumed, version 2.
       8             : 
       9             :    plumed is free software: you can redistribute it and/or modify
      10             :    it under the terms of the GNU Lesser General Public License as published by
      11             :    the Free Software Foundation, either version 3 of the License, or
      12             :    (at your option) any later version.
      13             : 
      14             :    plumed is distributed in the hope that it will be useful,
      15             :    but WITHOUT ANY WARRANTY; without even the implied warranty of
      16             :    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
      17             :    GNU Lesser General Public License for more details.
      18             : 
      19             :    You should have received a copy of the GNU Lesser General Public License
      20             :    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #include "Function.h"
      23             : #include "tools/OpenMP.h"
      24             : #include "tools/Communicator.h"
      25             : 
      26             : using namespace std;
      27             : namespace PLMD {
      28             : namespace function {
      29             : 
      30         512 : void Function::registerKeywords(Keywords& keys) {
      31         512 :   Action::registerKeywords(keys);
      32         512 :   ActionWithValue::registerKeywords(keys);
      33         512 :   ActionWithArguments::registerKeywords(keys);
      34        2048 :   keys.reserve("compulsory","PERIODIC","if the output of your function is periodic then you should specify the periodicity of the function.  If the output is not periodic you must state this using PERIODIC=NO");
      35         512 : }
      36             : 
      37         500 : Function::Function(const ActionOptions&ao):
      38             :   Action(ao),
      39             :   ActionWithValue(ao),
      40         500 :   ActionWithArguments(ao)
      41             : {
      42         500 : }
      43             : 
      44         414 : void Function::addValueWithDerivatives() {
      45         414 :   plumed_massert( getNumberOfArguments()!=0, "for functions you must requestArguments before adding values");
      46         414 :   ActionWithValue::addValueWithDerivatives();
      47         414 :   getPntrToValue()->resizeDerivatives(getNumberOfArguments());
      48             : 
      49         828 :   if( keywords.exists("PERIODIC") ) {
      50             :     std::vector<std::string> period;
      51         822 :     parseVector("PERIODIC",period);
      52         819 :     if(period.size()==1 && period[0]=="NO") {
      53         408 :       setNotPeriodic();
      54           3 :     } else if(period.size()==2) {
      55           3 :       setPeriodic(period[0],period[1]);
      56           0 :     } else error("missing PERIODIC keyword");
      57             :   }
      58         414 : }
      59             : 
      60        3159 : void Function::addComponentWithDerivatives( const std::string& name ) {
      61        3159 :   plumed_massert( getNumberOfArguments()!=0, "for functions you must requestArguments before adding values");
      62        3159 :   ActionWithValue::addComponentWithDerivatives(name);
      63        3159 :   getPntrToComponent(name)->resizeDerivatives(getNumberOfArguments());
      64        3159 : }
      65             : 
      66       34758 : void Function::apply()
      67             : {
      68       34758 :   const unsigned noa=getNumberOfArguments();
      69       34758 :   const unsigned ncp=getNumberOfComponents();
      70       34758 :   const unsigned cgs=comm.Get_size();
      71             : 
      72       34758 :   vector<double> f(noa,0.0);
      73             : 
      74             :   unsigned stride=1;
      75             :   unsigned rank=0;
      76       34758 :   if(ncp>4*cgs) {
      77           6 :     stride=comm.Get_size();
      78           6 :     rank=comm.Get_rank();
      79             :   }
      80             : 
      81       34758 :   unsigned at_least_one_forced=0;
      82      103053 :   #pragma omp parallel num_threads(OpenMP::getNumThreads()) shared(f)
      83             :   {
      84       68295 :     vector<double> omp_f(noa,0.0);
      85       69510 :     vector<double> forces(noa);
      86       69449 :     #pragma omp for reduction( + : at_least_one_forced)
      87             :     for(unsigned i=rank; i<ncp; i+=stride) {
      88       37889 :       if(getPntrToComponent(i)->applyForce(forces)) {
      89       26511 :         at_least_one_forced+=1;
      90     2093323 :         for(unsigned j=0; j<noa; j++) omp_f[j]+=forces[j];
      91             :       }
      92             :     }
      93      139032 :     #pragma omp critical
      94      374046 :     for(unsigned j=0; j<noa; j++) f[j]+=omp_f[j];
      95             :   }
      96             : 
      97       34764 :   if(noa>0&&ncp>4*cgs) { comm.Sum(&f[0],noa); comm.Sum(at_least_one_forced); }
      98             : 
      99      109340 :   if(at_least_one_forced>0) for(unsigned i=0; i<noa; ++i) getPntrToArgument(i)->addForce(f[i]);
     100       34758 : }
     101             : 
     102             : }
     103        5874 : }