diff --git a/src/colvar/CoordinationBase.cpp b/src/colvar/CoordinationBase.cpp index a96a6ffab8a7d42e848c0079a6ffde9a3717f04c..d6175db630953f65ecdfca915eb4e132f1f795d1 100644 --- a/src/colvar/CoordinationBase.cpp +++ b/src/colvar/CoordinationBase.cpp @@ -151,11 +151,8 @@ void CoordinationBase::calculate() } unsigned nt=OpenMP::getNumThreads(); - const unsigned nn=nl->size(); - - if(nt*stride*10>nn) nt=nn/stride/10; - if(nt==0)nt=1; + if(nt*stride*10>nn) nt=1; #pragma omp parallel num_threads(nt) { diff --git a/src/colvar/EEFSolv.cpp b/src/colvar/EEFSolv.cpp index 4dd204fe55a719c1f5006765cd300f2d4cfc9180..2a6ec617648a7e317cb07e62b45469f264a8d945 100644 --- a/src/colvar/EEFSolv.cpp +++ b/src/colvar/EEFSolv.cpp @@ -186,8 +186,7 @@ void EEFSolv::calculate() { Tensor deriv_box; unsigned nt=OpenMP::getNumThreads(); const unsigned nn=nl.size(); - if(nt*10>nn) nt=nn/10; - if(nt==0)nt=1; + if(nt*10>nn) nt=1; #pragma omp parallel num_threads(nt) { vector<Vector> deriv_omp(size); diff --git a/src/vesselbase/ActionWithVessel.cpp b/src/vesselbase/ActionWithVessel.cpp index 391b3b10a33a27372c88636d7679373c04ca6248..e3a1138654380dc156ed165bf22a4479405cdf02 100644 --- a/src/vesselbase/ActionWithVessel.cpp +++ b/src/vesselbase/ActionWithVessel.cpp @@ -273,8 +273,7 @@ void ActionWithVessel::runAllTasks() { // Get number of threads for OpenMP unsigned nt=OpenMP::getNumThreads(); - if( nt*stride*10>nactive_tasks ) nt=nactive_tasks/stride/10; - if( nt==0 || !threadSafe() ) nt=1; + if( nt*stride*10>nactive_tasks || !threadSafe()) nt=1; // Get size for buffer unsigned bsize=0, bufsize=getSizeOfBuffer( bsize ); @@ -282,11 +281,6 @@ void ActionWithVessel::runAllTasks() { buffer.assign( buffer.size(), 0.0 ); // Switch off calculation of derivatives in main loop if( dertime_can_be_off ) dertime=false; - // std::vector<unsigned> der_list; - // if( mydata ) der_list.resize( mydata->getSizeOfDerivativeList(), 0 ); - - // Build storage stuff for loop - // std::vector<double> buffer( bufsize, 0.0 ); if(timers) stopwatch.start("2 Loop over tasks"); #pragma omp parallel num_threads(nt)