diff --git a/src/colvar/CoordinationBase.cpp b/src/colvar/CoordinationBase.cpp index 22cfc6701d4b0aa80426b122f5df95bab6e01789..75040505ae7ab4f2f7c666769f4d371f6945a83e 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/vesselbase/ActionWithVessel.cpp b/src/vesselbase/ActionWithVessel.cpp index dc56121e62960c831ecb3d4b0c1ccf0ce835dd97..ea50634675718f26c9d3c1aa8d08986cc3cd18cd 100644 --- a/src/vesselbase/ActionWithVessel.cpp +++ b/src/vesselbase/ActionWithVessel.cpp @@ -265,8 +265,7 @@ 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 ); @@ -274,11 +273,6 @@ 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)