Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 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             : namespace PLMD {
      27             : namespace function {
      28             : 
      29         746 : void Function::registerKeywords(Keywords& keys) {
      30         746 :   Action::registerKeywords(keys);
      31         746 :   ActionWithValue::registerKeywords(keys);
      32         746 :   ActionWithArguments::registerKeywords(keys);
      33        1492 :   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");
      34         746 : }
      35             : 
      36         686 : Function::Function(const ActionOptions&ao):
      37             :   Action(ao),
      38             :   ActionWithValue(ao),
      39         686 :   ActionWithArguments(ao) {
      40         686 : }
      41             : 
      42         588 : void Function::addValueWithDerivatives() {
      43         588 :   plumed_massert( getNumberOfArguments()!=0, "for functions you must requestArguments before adding values");
      44         588 :   ActionWithValue::addValueWithDerivatives();
      45         588 :   getPntrToValue()->resizeDerivatives(getNumberOfArguments());
      46             : 
      47        1176 :   if( keywords.exists("PERIODIC") ) {
      48             :     std::vector<std::string> period;
      49        1170 :     parseVector("PERIODIC",period);
      50        1167 :     if(period.size()==1 && period[0]=="NO") {
      51         582 :       setNotPeriodic();
      52           3 :     } else if(period.size()==2) {
      53           3 :       setPeriodic(period[0],period[1]);
      54             :     } else {
      55           0 :       error("missing PERIODIC keyword");
      56             :     }
      57         585 :   }
      58         588 : }
      59             : 
      60        3173 : void Function::addComponentWithDerivatives( const std::string& name ) {
      61        3173 :   plumed_massert( getNumberOfArguments()!=0, "for functions you must requestArguments before adding values");
      62        3173 :   ActionWithValue::addComponentWithDerivatives(name);
      63        3173 :   getPntrToComponent(name)->resizeDerivatives(getNumberOfArguments());
      64        3173 : }
      65             : 
      66      226509 : void Function::apply() {
      67      226509 :   const unsigned noa=getNumberOfArguments();
      68      226509 :   const unsigned ncp=getNumberOfComponents();
      69      226509 :   const unsigned cgs=comm.Get_size();
      70             : 
      71      226509 :   std::vector<double> f(noa,0.0);
      72             : 
      73             :   unsigned stride=1;
      74             :   unsigned rank=0;
      75      226509 :   if(ncp>4*cgs) {
      76           6 :     stride=comm.Get_size();
      77           6 :     rank=comm.Get_rank();
      78             :   }
      79             : 
      80      226509 :   unsigned at_least_one_forced=0;
      81      226509 :   #pragma omp parallel num_threads(OpenMP::getNumThreads()) shared(f)
      82             :   {
      83             :     std::vector<double> omp_f(noa,0.0);
      84             :     std::vector<double> forces(noa);
      85             :     #pragma omp for reduction( + : at_least_one_forced)
      86             :     for(unsigned i=rank; i<ncp; i+=stride) {
      87             :       if(getPntrToComponent(i)->applyForce(forces)) {
      88             :         at_least_one_forced+=1;
      89             :         for(unsigned j=0; j<noa; j++) {
      90             :           omp_f[j]+=forces[j];
      91             :         }
      92             :       }
      93             :     }
      94             :     #pragma omp critical
      95             :     for(unsigned j=0; j<noa; j++) {
      96             :       f[j]+=omp_f[j];
      97             :     }
      98             :   }
      99             : 
     100      226509 :   if(noa>0&&ncp>4*cgs) {
     101           6 :     comm.Sum(&f[0],noa);
     102           6 :     comm.Sum(at_least_one_forced);
     103             :   }
     104             : 
     105      226509 :   if(at_least_one_forced>0)
     106       68744 :     for(unsigned i=0; i<noa; ++i) {
     107       40700 :       getPntrToArgument(i)->addForce(f[i]);
     108             :     }
     109      226509 : }
     110             : 
     111             : }
     112             : }