Commit b202be8e authored by Michael Sherman's avatar Michael Sherman
Browse files

Change NaCl example to report at 50fs rather than 10fs.

parent 85280838
...@@ -29,7 +29,7 @@ static const double SolventDielectric = 80.; // typical for water ...@@ -29,7 +29,7 @@ static const double SolventDielectric = 80.; // typical for water
static const double SoluteDielectric = 2.; // typical for protein static const double SoluteDielectric = 2.; // typical for protein
static const double StepSizeInFs = 2; // integration step size (fs) static const double StepSizeInFs = 2; // integration step size (fs)
static const double ReportIntervalInFs = 10; // 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 // Currently energy calculation is not available in the GPU kernels so asking
......
...@@ -30,7 +30,7 @@ static const double SolventDielectric = 80.; /*typical for water */ ...@@ -30,7 +30,7 @@ static const double SolventDielectric = 80.; /*typical for water */
static const double SoluteDielectric = 2.; /*typical for protein */ static const double SoluteDielectric = 2.; /*typical for protein */
static const double StepSizeInFs = 2; /*integration step size (fs) */ static const double StepSizeInFs = 2; /*integration step size (fs) */
static const double ReportIntervalInFs = 10; /*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 /* Currently energy calculation is not available in the GPU kernels so asking
......
...@@ -8,7 +8,7 @@ implicit none ...@@ -8,7 +8,7 @@ implicit none
!------------------------------------------------------------------------------- !-------------------------------------------------------------------------------
real*8 StepSizeInFs, ReportIntervalInFs, SimulationTimeInPs real*8 StepSizeInFs, ReportIntervalInFs, SimulationTimeInPs
parameter(StepSizeInFs = 2) parameter(StepSizeInFs = 2)
parameter(ReportIntervalInFs = 10) parameter(ReportIntervalInFs = 50)
parameter(SimulationTimeInPs = 100) parameter(SimulationTimeInPs = 100)
integer NumSilentSteps integer NumSilentSteps
parameter(NumSilentSteps = (ReportIntervalInFs / StepSizeInFs + 0.5)) parameter(NumSilentSteps = (ReportIntervalInFs / StepSizeInFs + 0.5))
......
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