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Commit a058d6ae authored by Mark Friedrichs's avatar Mark Friedrichs
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Mods

parent adb4ec5a
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Showing with 128 additions and 73 deletions
platforms/brook/src/BrookBonded.cpp
View file @ a058d6ae
......@@ -706,7 +706,6 @@ int BrookBonded::_matchPair( int i, int j, int nbondeds, int *particles ){
* @param params arrays of bond parameters
* @param rbTorsionIndices the four particles connected by each Ryckaert-Bellemans torsion term
* @param rbTorsionParameters the coefficients (in order of increasing powers) for each Ryckaert-Bellemans torsion term
* @param log log reference
*
* @return nonzero value if error
*
......@@ -777,7 +776,6 @@ int BrookBonded::_addRBTorsions( int *nbondeds, int *particles, float *params[],
* @param params arrays of bond parameters
* @param periodicTorsionIndices the four particles connected by each periodic torsion term
* @param periodicTorsionParameters the force parameters (k, phase, periodicity) for each periodic torsion term
* @param log log reference
*
* @return nonzero value if error
*
......@@ -843,7 +841,6 @@ int BrookBonded::_addPTorsions( int *nbondeds, int *particles, BrookOpenMMFloat*
* @param params arrays of bond parameters
* @param angleIndices the angle bond particle indices
* @param angleParameters the angle parameters (angle in radians, force constant)
* @param log log reference
*
* @return nonzero value if error
*
......@@ -905,7 +902,6 @@ int BrookBonded::_addAngles( int *nbondeds, int *particles, float *params[], con
* @param params arrays of bond parameters
* @param bondIndices two harmonic bond particle indices
* @param bondParameters the force parameters (distance, k)
* @param log log reference
*
* @return nonzero value if error
*
......@@ -997,7 +993,7 @@ int BrookBonded::_addPairs( int *nbondeds, int *particles, BrookOpenMMFloat* par
static const std::string methodName = "BrookBonded::_addPairs";
static const double oneSixth = 1.0/6.0;
static const int debug = 1;
static const int debug = 0;
// ---------------------------------------------------------------------------------------
......@@ -1069,11 +1065,13 @@ int BrookBonded::_loadInvMaps( int nbondeds, int nparticles, int *particles, int
// ---------------------------------------------------------------------------------------
static const std::string methodName = "BrookBonded::_loadInvMaps";
static const int PrintOn = 0;
static int PrintOn = 0;
double dangleValue = 0.0;
// ---------------------------------------------------------------------------------------
PrintOn = (PrintOn && getLog()) ? 1 : 0;
// get particle stream size
/*
......@@ -1116,7 +1114,7 @@ int BrookBonded::_loadInvMaps( int nbondeds, int nparticles, int *particles, int
}
}
if( PrintOn && getLog() ){
if( PrintOn ){
(void) fprintf( getLog(), "%s force stream strms=%d nbondeds=%d max counts=[%d %d %d %d] strSz&Wd=%d %d\n", methodName.c_str(), getNumberOfForceStreams(),
nbondeds, getMaxInverseMapStreamCount(0), getMaxInverseMapStreamCount(1), getMaxInverseMapStreamCount(2), getMaxInverseMapStreamCount(3),
particleStreamSize, particleStreamWidth );
......@@ -1129,13 +1127,15 @@ int BrookBonded::_loadInvMaps( int nbondeds, int nparticles, int *particles, int
for( int jj = 0; jj < 4*getMaxInverseMapStreamCount()*particleStreamSize; jj++ ){
block[jj] = -1.0f;
}
_gpuCalcInvMap( ii, 4, nbondeds, nparticles, particles, getInverseMapStreamCount( ii ), counts, invmaps, &(_inverseMapStreamCount[ii]) );
//(void) fprintf( getLog(), "%s _gpuCalcInvMap %d getInverseMapStreamCount=%d\n", methodName.c_str(), ii, getInverseMapStreamCount( ii ) ); (void) fflush( getLog() );
_gpuCalcInvMap( ii, 4, nbondeds, nparticles, particles, getMaxInverseMapStreamCount( ii ), counts, invmaps, &(_inverseMapStreamCount[ii]) );
//gpuPrintInvMaps( _inverseMapStreamCount[ii], nparticles, counts, invmaps, getLog() );
_validateInverseMapStreamCount( ii, _inverseMapStreamCount[ii] );
for( int jj = 0; jj < _inverseMapStreamCount[ii]; jj++ ){
_inverseStreamMaps[ii][jj]->loadFromArray( invmaps[jj] );
if( PrintOn && getLog() ){
if( PrintOn ){
(void) fprintf( getLog(), "%s inverseMap stream strms=%d count=%d index=%d %d InverseMapStreamCount[ii]=%d max=%d\n",
methodName.c_str(), getNumberOfForceStreams(), _inverseMapStreamCount[ii], ii, jj,
getInverseMapStreamCount( ii ), getMaxInverseMapStreamCount( ii ) );
......@@ -1163,7 +1163,7 @@ int BrookBonded::_loadInvMaps( int nbondeds, int nparticles, int *particles, int
// diagnostics
if( PrintOn && getLog() ){
if( PrintOn ){
(void) fprintf( getLog(), "%s done\n", methodName.c_str() );
(void) fflush( getLog() );
}
......@@ -1216,12 +1216,14 @@ int BrookBonded::setup( int numberOfParticles,
// ---------------------------------------------------------------------------------------
static const std::string methodName = "BrookBonded::setup";
static const int PrintOn = 0;
static int PrintOn = 0;
double dangleValue = 0.0;
// ---------------------------------------------------------------------------------------
if( PrintOn && getLog() ){
PrintOn = (PrintOn && getLog()) ? 1 : 0;
if( PrintOn ){
(void) fprintf( getLog(), "%s particles=%d\n [%p %p %p %p %p] (bond, angle, pd, rb, 14)\n"
"StreamW=%d StreamSz=%d\n", methodName.c_str(), numberOfParticles, harmonicBondBrookBondParameters,
harmonicAngleBrookBondParameters,
......@@ -1307,11 +1309,14 @@ int BrookBonded::setup( int numberOfParticles,
// return if no bonds
(void) fprintf( getLog(), "%s WARNING: particles=%d number of bonds=%d maxBonds=%d\n", methodName.c_str(), numberOfParticles, nbondeds, maxBonds );
if( PrintOn || getLog() ){
(void) fprintf( getLog(), "%s WARNING: particles=%d number of bonds=%d maxBonds=%d\n", methodName.c_str(), numberOfParticles, nbondeds, maxBonds );
}
_setupCompleted = 1;
return DefaultReturnValue;
} else if( PrintOn && getLog() ){
} else if( PrintOn ){
(void) fprintf( getLog(), "%s particles=%d number of bonds=%d maxBonds=%d\n", methodName.c_str(), numberOfParticles, nbondeds, maxBonds );
(void) fflush( getLog() );
}
......@@ -1361,7 +1366,7 @@ int BrookBonded::setup( int numberOfParticles,
// debug stuff
if( PrintOn && getLog() ){
if( PrintOn ){
(void) fprintf( getLog(), "%s nbondeds=%d strDim [%d %d ] sz=%d\n", methodName.c_str(), nbondeds,
_particleIndicesStream->getStreamWidth(),
......@@ -1403,6 +1408,10 @@ int BrookBonded::setup( int numberOfParticles,
// load inverse maps to streams
if( PrintOn ){
(void) fprintf( getLog(), "\n_loadInvMaps %d %d %d %d\n", nbondeds, getNumberOfParticles(), particleStreamWidth, particleStreamSize ); (void) fflush( getLog() );
}
_loadInvMaps( nbondeds, getNumberOfParticles(), particles, particleStreamWidth, particleStreamSize );
// ---------------------------------------------------------------------------------------
......@@ -1565,6 +1574,9 @@ int BrookBonded::_gpuCalcInvMap( int posflag, int niparticles, int nints, int np
static const char* NotSet = "Not set";
static const int PrintOn = 0;
int particleRange[2] = { 90000000, -90000000 };
int mapnumRange[2] = { 90000000, -90000000 };
// ---------------------------------------------------------------------------------------
memset( counts, 0, sizeof( int )*nparticles );
......@@ -1586,9 +1598,6 @@ int BrookBonded::_gpuCalcInvMap( int posflag, int niparticles, int nints, int np
(void) fflush( getLog() );
}
int particleRange[2] = { 90000000, -90000000 };
int mapnumRange[2] = { 90000000, -90000000 };
for( i = 0; i < nints; i++ ){
//This is our particle
particle = particles[ (niparticles + 1) * i + posflag + 1 ];
......@@ -1805,7 +1814,7 @@ void BrookBonded::computeForces( BrookStreamImpl& positionStream, BrookStreamImp
static const std::string methodName = "BrookBonded::computeForces";
static const int PrintOn = 0;
static int PrintOn = 1;
static const int I_Stream = 0;
static const int J_Stream = 1;
......@@ -1821,6 +1830,8 @@ void BrookBonded::computeForces( BrookStreamImpl& positionStream, BrookStreamImp
// ---------------------------------------------------------------------------------------
PrintOn = (PrintOn && getLog()) ? 1 : 0;
// bonded
float epsfac = (float) (getCoulombFactor());
......@@ -1856,38 +1867,41 @@ void BrookBonded::computeForces( BrookStreamImpl& positionStream, BrookStreamImp
// diagnostics
if( 1 && PrintOn ){
//if( 1 && PrintOn ){
if( 1 ){
//FILE* log = getLog();
FILE* log = stderr;
int countPrintInvMap[4] = { 3, 5, 2, 4 };
(void) fprintf( getLog(), "\nPost kbonded_CDLJ: epsFac=%.6f %.6f", epsfac, getCoulombFactor());
(void) fprintf( getLog(), "\nParticle indices stream\n" );
getParticleIndicesStream()->printToFile( getLog() );
(void) fprintf( log, "\nPost kbonded_CDLJ: epsFac=%.6f %.6f", epsfac, getCoulombFactor());
(void) fprintf( log, "\nParticle indices stream\n" );
getParticleIndicesStream()->printToFile( log );
(void) fprintf( getLog(), "\nCharge stream\n" );
getChargeStream()->printToFile( getLog() );
(void) fprintf( log, "\nCharge stream\n" );
getChargeStream()->printToFile( log );
for( int ii = 0; ii < 5; ii++ ){
(void) fprintf( getLog(), "\nParam stream %d\n", ii );
bondedParameters[ii]->printToFile( getLog() );
(void) fprintf( log, "\nParam stream %d\n", ii );
bondedParameters[ii]->printToFile( log );
}
for( int ii = 0; ii < 4; ii++ ){
(void) fprintf( getLog(), "\nForce stream %d\n", ii );
bondedForceStreams[ii]->printToFile( getLog() );
(void) fprintf( log, "\nForce stream %d\n", ii );
bondedForceStreams[ii]->printToFile( log );
}
/*
(void) fprintf( getLog(), "\nNB1 forces" );
(void) fprintf( log, "\nNB1 forces" );
BrookStreamInternal* brookStreamInternalF = forceStream.getBrookStreamImpl();
brookStreamInternalF->printToFile( getLog() );
brookStreamInternalF->printToFile( log );
*/
(void) fprintf( getLog(), "\nInverse map streams\n" );
(void) fprintf( log, "\nInverse map streams\n" );
for( int ii = 0; ii < 4; ii++ ){
(void) fprintf( getLog(), "\nInverse map streams -- StreamIndex=%d cnt=%d\n", ii, getInverseMapStreamCount( ii ) );
(void) fprintf( log, "\nInverse map streams -- StreamIndex=%d cnt=%d\n", ii, getInverseMapStreamCount( ii ) );
for( int jj = 0; jj < countPrintInvMap[ii]; jj++ ){
(void) fprintf( getLog(), "\n Inverse map streams index=%d %d\n", ii, jj );
inverseStreamMaps[ii][jj]->printToFile( getLog() );
(void) fprintf( log, "\n Inverse map streams index=%d %d\n", ii, jj );
inverseStreamMaps[ii][jj]->printToFile( log );
}
}
}
......@@ -1969,11 +1983,12 @@ void BrookBonded::computeForces( BrookStreamImpl& positionStream, BrookStreamImp
// case not handled -- throw an exception
if( getLog() && ErrorMessages++ < MaxErrorMessages && getInverseMapStreamCount( I_Stream ) > 0 && getInverseMapStreamCount( K_Stream ) > 0 ){
(void) fprintf( getLog(), "%s case: I-map=%d K-map=%d -- not handled.\n",
FILE* log = getLog() ? getLog() : stderr;
if( ErrorMessages++ < MaxErrorMessages && getInverseMapStreamCount( I_Stream ) > 0 && getInverseMapStreamCount( K_Stream ) > 0 ){
(void) fprintf( log, "%s case: I-map=%d K-map=%d -- not handled.\n",
methodName.c_str(), getInverseMapStreamCount( I_Stream ),
getInverseMapStreamCount( K_Stream ) );
(void) fflush( getLog() );
(void) fflush( log );
}
kinvmap_gather3_3( width,
......@@ -2000,11 +2015,13 @@ void BrookBonded::computeForces( BrookStreamImpl& positionStream, BrookStreamImp
// diagnostics
if( 0 && PrintOn ){
//if( 1 && PrintOn ){
if( 1 ){
(void) fprintf( getLog(), "\nPost 3_4/3_5 && NB forces" );
FILE* log = getLog() ? getLog() : stderr;
(void) fprintf( log, "\nPost 3_4/3_5 && NB forces" );
BrookStreamInternal* brookStreamInternalF = forceStream.getBrookStreamImpl();
brookStreamInternalF->printToFile( getLog() );
brookStreamInternalF->printToFile( log );
}
......@@ -2035,11 +2052,12 @@ void BrookBonded::computeForces( BrookStreamImpl& positionStream, BrookStreamImp
// case not handled -- throw an exception
if( getLog() && ErrorMessages++ < MaxErrorMessages && getInverseMapStreamCount( J_Stream ) > 0 && getInverseMapStreamCount( L_Stream ) > 0 ){
(void) fprintf( getLog(), "%s case: J-map=%d L-map=%d -- not handled.\n",
FILE* log = getLog() ? getLog() : stderr;
if( ErrorMessages++ < MaxErrorMessages && getInverseMapStreamCount( J_Stream ) > 0 && getInverseMapStreamCount( L_Stream ) > 0 ){
(void) fprintf( log, "%s case: J-map=%d L-map=%d -- not handled.\n",
methodName.c_str(), getInverseMapStreamCount( J_Stream ),
getInverseMapStreamCount( L_Stream ) );
(void) fflush( getLog() );
(void) fflush( log );
}
// this is for testing purposes a-- may need to be cleaned
......@@ -2068,11 +2086,13 @@ void BrookBonded::computeForces( BrookStreamImpl& positionStream, BrookStreamImp
// diagnostics
if( 1 && PrintOn ){
//if( 1 && PrintOn ){
if( 1 ){
(void) fprintf( getLog(), "\nFinal NB & bonded forces" );
FILE* log = getLog() ? getLog() : stderr;
(void) fprintf( log, "\nFinal NB & bonded forces" );
BrookStreamInternal* brookStreamInternalF = forceStream.getBrookStreamImpl();
brookStreamInternalF->printToFile( getLog() );
brookStreamInternalF->printToFile( log );
/*
void* dataV = brookStreamInternalF->getData(1);
float* data = (float*) dataV;
......
platforms/brook/src/BrookCalcNonbondedForceKernel.cpp
View file @ a058d6ae
......@@ -67,7 +67,6 @@ BrookCalcNonbondedForceKernel::BrookCalcNonbondedForceKernel( std::string name,
_openMMBrookInterface.setNumberOfParticles( system.getNumParticles() );
_brookBondParameters = NULL;
_log = NULL;
const BrookPlatform brookPlatform = dynamic_cast<const BrookPlatform&> (platform);
......@@ -139,7 +138,9 @@ void BrookCalcNonbondedForceKernel::initialize( const System& system, const Nonb
// ---------------------------------------------------------------------------------------
FILE* log = getLog();
(void) fprintf( log, "%s begin\n", methodName.c_str() ); fflush( log );
if( log ){
(void) fprintf( log, "%s begin\n", methodName.c_str() ); fflush( log );
}
_numberOfParticles = force.getNumParticles();
/*
......@@ -230,7 +231,7 @@ void BrookCalcNonbondedForceKernel::initialize14Interactions( const System& syst
force.getNonbonded14Parameters( ii, particle1, particle2, charge, radius, depth );
(void) fprintf( log, "%s idx=%d [%d %d] [%f %f %f]\n", methodName.c_str(), ii, particle1, particle2, charge, radius, depth );
//(void) fprintf( log, "%s idx=%d [%d %d] [%f %f %f]\n", methodName.c_str(), ii, particle1, particle2, charge, radius, depth );
particles[0] = particle1;
particles[1] = particle2;
......
platforms/brook/src/BrookGbsa.cpp
View file @ a058d6ae
......@@ -745,13 +745,14 @@ int BrookGbsa::setup( const std::vector<std::vector<double> >& vectorOfParticleP
// setup for Born radii calculation
/*
ObcParameters* obcParameters = new ObcParameters( numberOfParticles, ObcParameters::ObcTypeII );
obcParameters->setAtomicRadii( particleRadii);
obcParameters->setScaledRadiusFactors( scaleFactors );
obcParameters->setSolventDielectric( static_cast<RealOpenMM>(solventDielectric) );
obcParameters->setSoluteDielectric( static_cast<RealOpenMM>(soluteDielectric) );
*/
//_cpuObc = new CpuObc(obcParameters);
//_cpuObc->setIncludeAceApproximation( true );
......
platforms/brook/src/BrookNonBonded.cpp
View file @ a058d6ae
......@@ -616,7 +616,7 @@ int BrookNonBonded::_initializeExclusions( const std::vector<std::set<int> >& ex
// ---------------------------------------------------------------------------------------
static const std::string methodName = "BrookNonBonded::_initializeExclusions";
static const int debug = 1;
static const int debug = 0;
// ---------------------------------------------------------------------------------------
......@@ -762,7 +762,7 @@ int BrookNonBonded::_initializeVdwAndCharge( const vector<vector<double> >& nonb
// ---------------------------------------------------------------------------------------
static const std::string methodName = "BrookNonBonded::_initializeVdwAndCharge";
static const int debug = 1;
static const int debug = 0;
// ---------------------------------------------------------------------------------------
......@@ -861,7 +861,7 @@ int BrookNonBonded::_initializeJStreamVdw( const vector<vector<double> >& nonbon
// ---------------------------------------------------------------------------------------
static const std::string methodName = "BrookNonBonded::_initializeJStreamVdw";
static const int debug = 1;
static const int debug = 0;
// ---------------------------------------------------------------------------------------
......@@ -1279,7 +1279,7 @@ void BrookNonBonded::computeForces( BrookStreamImpl& positionStream, BrookStream
static const std::string methodName = "BrookNonBonded::computeForces";
static const int PrintOn = 0;
static int PrintOn = 1;
static const int MaxErrorMessages = 2;
static int ErrorMessages = 0;
......@@ -1289,6 +1289,8 @@ void BrookNonBonded::computeForces( BrookStreamImpl& positionStream, BrookStream
// ---------------------------------------------------------------------------------------
PrintOn = (PrintOn && getLog()) ? 1 : 0;
// nonbonded forces
float epsfac = 138.935485f;
......@@ -1326,18 +1328,24 @@ nonbondedForceStreams[3]->fillWithValue( &zerof );
// diagnostics
if( 1 && PrintOn && getLog() ){
FILE* log = getLog();
//if( 1 && PrintOn ){
if( 1 ){
//FILE* log = getLog();
FILE* log = stderr;
(void) fprintf( log, "%s\n", methodName.c_str() ); (void) fflush( log );
(void) fprintf( log, "\nPost knbforce_CDLJ4: particles=%6d ceiling=%3d dupFac=%3d", getNumberOfParticles(),
getParticleSizeCeiling(),
getDuplicationFactor() );
getParticleSizeCeiling(),
getDuplicationFactor() );
(void) fprintf( log, "\n hght=%6d width=%3d jWid=%3d", getParticleStreamHeight( ),
getParticleStreamWidth( ),
getJStreamWidth( ) );
getParticleStreamWidth( ),
getJStreamWidth( ) );
(void) fprintf( log, "\n pFrc=%6d eps=%12.5e\n", getPartialForceStreamWidth( ), epsfac );
(void) fprintf( log, "\nFinal NB & bonded forces" );
BrookStreamInternal* brookStreamInternalF = forceStream.getBrookStreamImpl();
brookStreamInternalF->printToFile( log );
(void) fprintf( log, "\nOuterVdwStreamd\n" );
getOuterVdwStream()->printToFile( log );
......@@ -1347,8 +1355,8 @@ nonbondedForceStreams[3]->fillWithValue( &zerof );
(void) fprintf( log, "\nInnerEpsilonStream\n" );
getInnerEpsilonStream()->printToFile( log );
(void) fprintf( log, "\nExclusionStream\n" );
getExclusionStream()->printToFile( log );
// (void) fprintf( log, "\nExclusionStream\n" );
// getExclusionStream()->printToFile( log );
(void) fprintf( log, "\nChargeStream\n" );
getChargeStream()->printToFile( log );
......@@ -1378,11 +1386,13 @@ nonbondedForceStreams[3]->fillWithValue( &zerof );
// diagnostics
if( PrintOn && getLog() ){
if( PrintOn ){
FILE* log = getLog();
(void) fprintf( log, "\n%s NB forces", methodName.c_str() ); (void) fflush( log );
// forceStream.printToFile( log );
//FILE* log = getLog();
FILE* log = stderr;
(void) fprintf( log, "\n%s NB forces", methodName.c_str() );
BrookStreamInternal* brookStreamInternalF = forceStream.getBrookStreamImpl();
brookStreamInternalF->printToFile( log );
(void) fprintf( log, "\n%s Done", methodName.c_str() ); (void) fflush( log );
}
......
platforms/brook/src/BrookPlatform.cpp
View file @ a058d6ae
......@@ -197,6 +197,7 @@ BrookPlatform::BrookPlatform( ){
_particleStreamWidth = DefaultParticleStreamWidth;
_log = NULL;
//_log = stderr;
// get Brook runtime
......@@ -454,7 +455,7 @@ void BrookPlatform::contextCreated( OpenMMContextImpl& context ) const {
// ---------------------------------------------------------------------------------------
OpenMMBrookInterface* openMMBrookInterface = new OpenMMBrookInterface( getParticleStreamWidth() );
openMMBrookInterface->setLog( stderr );
// openMMBrookInterface->setLog( stderr );
context.setPlatformData( openMMBrookInterface );
}
......
platforms/brook/src/OpenMMBrookInterface.cpp
View file @ a058d6ae
......@@ -533,7 +533,7 @@ void OpenMMBrookInterface::computeForces( OpenMMContextImpl& context ){
static const std::string methodName = "OpenMMBrookInterface::executeForces";
static const int PrintOn = 0;
static int PrintOn = 1;
static const int MaxErrorMessages = 2;
static int ErrorMessages = 0;
......@@ -543,6 +543,8 @@ void OpenMMBrookInterface::computeForces( OpenMMContextImpl& context ){
// ---------------------------------------------------------------------------------------
PrintOn = (PrintOn && getLog()) ? 1 : 0;
// nonbonded forces
BrookStreamImpl* positions = getParticlePositions();
......@@ -556,10 +558,12 @@ void OpenMMBrookInterface::computeForces( OpenMMContextImpl& context ){
// bonded forces
if( PrintOn && getLog() ){
(void) fprintf( getLog(), "%s done nonbonded: bonded=%d completed=%d\n", methodName.c_str(),
//if( PrintOn ){
if( 1 ){
FILE* log = stderr;
(void) fprintf( log, "%s done nonbonded: bonded=%d completed=%d\n", methodName.c_str(),
_brookBonded.isActive(), _brookBonded.isSetupCompleted() );
(void) fflush( getLog() );
(void) fflush( log );
}
if( _brookBonded.isActive() ){
......@@ -573,11 +577,24 @@ void OpenMMBrookInterface::computeForces( OpenMMContextImpl& context ){
getParticleStreamWidth(), getParticleStreamSize() );
}
/*
(void) fprintf( getLog(), "%s done nonbonded: bonded=%d completed=%d\n", methodName.c_str(),
_brookBonded.isActive(), _brookBonded.isSetupCompleted() );
(void) fflush( getLog() );
*/
_brookBonded.computeForces( *positions, *forces );
// diagnostics
if( 1 && PrintOn ){
//if( 1 && PrintOn ){
if( 1 ){
FILE* log = stderr;
static int step = 0;
static const int stopStep = 10;
(void) fprintf( log, "%s done bonded computeForces\n", methodName.c_str(),
_brookBonded.isActive(), _brookBonded.isSetupCompleted() );
(void) fflush( log );
/*
(void) fprintf( getLog(), "\nFinal NB & bonded forces" );
......@@ -591,9 +608,14 @@ void OpenMMBrookInterface::computeForces( OpenMMContextImpl& context ){
}
*/
if( step++ >= stopStep ){
exit(0);
}
}
}
// GBSA OBC forces
if( _brookGbsa.isActive() ){
......
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