Commit f198f53f authored by Peter Eastman's avatar Peter Eastman
Browse files

Removed obsolete comments about energy not being computed on the GPU

parent c9d448c6
...@@ -32,8 +32,6 @@ static const double StepSizeInFs = 2; // integration step size (fs) ...@@ -32,8 +32,6 @@ static const double StepSizeInFs = 2; // integration step size (fs)
static const double ReportIntervalInFs = 50; // how often to issue PDB frame (fs) static const double ReportIntervalInFs = 50; // how often to issue PDB frame (fs)
static const double SimulationTimeInPs = 100; // total simulation time (ps) static const double SimulationTimeInPs = 100; // total simulation time (ps)
// Currently energy calculation is not available in the GPU kernels so asking
// for it requires slow Reference Platform computation at reporting intervals.
static const bool WantEnergy = true; static const bool WantEnergy = true;
......
...@@ -32,8 +32,6 @@ static const double StepSizeInFs = 2; /*integration step size (fs) ...@@ -32,8 +32,6 @@ static const double StepSizeInFs = 2; /*integration step size (fs)
static const double ReportIntervalInFs = 50; /*how often for PDB frame (fs)*/ static const double ReportIntervalInFs = 50; /*how often for PDB frame (fs)*/
static const double SimulationTimeInPs = 100; /*total simulation time (ps) */ static const double SimulationTimeInPs = 100; /*total simulation time (ps) */
/* Currently energy calculation is not available in the GPU kernels so asking
for it requires slow Reference Platform computation at reporting intervals. */
static const int WantEnergy = 1; static const int WantEnergy = 1;
......
...@@ -38,9 +38,6 @@ MODULE MyAtomInfo ...@@ -38,9 +38,6 @@ MODULE MyAtomInfo
parameter(ReportIntervalInFs = 50) !how often for PDB frame (fs) parameter(ReportIntervalInFs = 50) !how often for PDB frame (fs)
parameter(SimulationTimeInPs = 100) !total simulation time (ps) parameter(SimulationTimeInPs = 100) !total simulation time (ps)
! Currently energy calculation is not available in the GPU kernels so
! asking for it requires slow Reference Platform computation at
! reporting intervals. If you have a big system you'll want this off.
logical, parameter :: WantEnergy = .true. logical, parameter :: WantEnergy = .true.
! Atom and force field information ! Atom and force field information
......
...@@ -355,7 +355,6 @@ static void ...@@ -355,7 +355,6 @@ static void
myGetOpenMMState(MyOpenMMData* omm, double& timeInPs, myGetOpenMMState(MyOpenMMData* omm, double& timeInPs,
std::vector<double>& atomPositionsInAng) std::vector<double>& atomPositionsInAng)
{ {
// We don't calculate energy in this example because it would take most of the time
const OpenMM::State state = omm->context->getState(OpenMM::State::Positions, true); const OpenMM::State state = omm->context->getState(OpenMM::State::Positions, true);
timeInPs = state.getTime(); // OpenMM time is in ps already timeInPs = state.getTime(); // OpenMM time is in ps already
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment