Fix for gcc 4.4.x

plugins/amoeba/platforms/cuda/tests/AmoebaTinkerParameterFile.cpp

@@ -24,6 +24,8 @@
  * along with this program.  If not, see <http://www.gnu.org/licenses/>.      *
  * -------------------------------------------------------------------------- */
 
+#include <stdio.h>
+
 #include "AmoebaTinkerParameterFile.h"
 #include "openmm/GBSAOBCForce.h"
 #include "openmm/internal/ContextImpl.h"

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaHarmonicAngleForce.cpp

@@ -87,10 +87,12 @@ static void getPrefactorsGivenAngleCosine( double cosine, double idealAngle, dou
         angle = RADIAN*acos(cosine);
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "getPrefactorsGivenAngleCosine: cosine=%10.3e angle=%10.3e ideal=%10.3e\n", cosine, angle, idealAngle ); 
         (void) fflush( log );
     }
+#endif
 
     double deltaIdeal         = angle - idealAngle;
     double deltaIdeal2        = deltaIdeal*deltaIdeal;
@@ -130,11 +132,13 @@ static void computeAmoebaHarmonicAngleForce(int bondIndex,  std::vector<Vec3>& p
     double penticK        = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAnglePentic();
     double sexticK        = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAngleSextic();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaHarmonicAngleForce: bond %d [%d %d %d] ang=%10.3f k=%10.3f [%10.3e %10.3e %10.3e %10.3e]\n", 
                              bondIndex, particle1, particle2, particle3, idealAngle, quadraticK, cubicK, quarticK, penticK, sexticK );
         (void) fflush( log );
     }
+#endif
 
     double deltaR[2][3];
     double r2_0 = 0.0;
@@ -158,10 +162,12 @@ static void computeAmoebaHarmonicAngleForce(int bondIndex,  std::vector<Vec3>& p
     double dot    = deltaR[0][0]*deltaR[1][0] + deltaR[0][1]*deltaR[1][1] + deltaR[0][2]*deltaR[1][2];
     double cosine = dot/sqrt(r2_0*r2_1);
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "dot=%10.3e r2_0=%10.3e r2_1=%10.3e\n", dot, r2_0, r2_1 ); 
         (void) fflush( log );
     }
+#endif
 
     double dEdR;
     double energyTerm;
@@ -215,6 +221,7 @@ static void computeAmoebaHarmonicAngleForces( Context& context, AmoebaHarmonicAn
         computeAmoebaHarmonicAngleForce(ii, positions, amoebaHarmonicAngleForce, expectedForces, expectedEnergy, log );
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaHarmonicAngleForces: expected energy=%14.7e\n", *expectedEnergy );
         for( unsigned int ii = 0; ii < positions.size(); ii++ ){
@@ -222,6 +229,8 @@ static void computeAmoebaHarmonicAngleForces( Context& context, AmoebaHarmonicAn
         }
         (void) fflush( log );
     }
+#endif
+
     return;
 
 }
@@ -236,6 +245,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicAngleFor
     State state                      = context.getState(State::Forces | State::Energy);
     const std::vector<Vec3> forces   = state.getForces();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaHarmonicAngleForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -244,6 +254,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicAngleFor
         }
         (void) fflush( log );
     }
+#endif
 
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
         ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
@@ -299,8 +310,10 @@ int main( int numberOfArguments, char* argv[] ) {
         FILE* log = NULL;
 
         testOneAngle( log );
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaHarmonicBondForce.cpp

@@ -102,6 +102,7 @@ static void computeAmoebaHarmonicBondForces( Context& context, AmoebaHarmonicBon
         computeAmoebaHarmonicBondForce(ii, positions, amoebaHarmonicBondForce, expectedForces, expectedEnergy );
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaHarmonicBondForces: expected energy=%15.7e\n", *expectedEnergy );
         for( unsigned int ii = 0; ii < positions.size(); ii++ ){
@@ -109,6 +110,7 @@ static void computeAmoebaHarmonicBondForces( Context& context, AmoebaHarmonicBon
         }
         (void) fflush( log );
     }
+#endif
     return;
 
 }
@@ -122,6 +124,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicBondForc
     State state                      = context.getState(State::Forces | State::Energy);
     const std::vector<Vec3> forces   = state.getForces();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaHarmonicBondForces: expected energy=%15.7e %15.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -130,6 +133,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicBondForc
         }
         (void) fflush( log );
     }
+#endif
 
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
         ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
@@ -210,9 +214,10 @@ int main( int numberOfArguments, char* argv[] ) {
 
         //testOneBond( log );
         testTwoBond( log );
-
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaHarmonicInPlaneAngleForce.cpp

@@ -88,10 +88,12 @@ static void getPrefactorsGivenInPlaneAngleCosine( double cosine, double idealInP
         angle = RADIAN*acos(cosine);
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "getPrefactorsGivenInPlaneAngleCosine: cosine=%10.3e angle=%10.3e ideal=%10.3e\n", cosine, angle, idealInPlaneAngle ); 
         (void) fflush( log );
     }
+#endif
 
     double deltaIdeal         = angle - idealInPlaneAngle;
     double deltaIdeal2        = deltaIdeal*deltaIdeal;
@@ -131,11 +133,13 @@ static void computeAmoebaHarmonicInPlaneAngleForce(int bondIndex,  std::vector<V
     double penticK        = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAnglePentic();
     double sexticK        = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAngleSextic();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForce: bond %d [%d %d %d %d] ang=%10.3f k=%10.3f [%10.3e %10.3e %10.3e %10.3e]\n", 
                              bondIndex, particle1, particle2, particle3, particle4, idealInPlaneAngle, quadraticK, cubicK, quarticK, penticK, sexticK );
         (void) fflush( log );
     }
+#endif
 
     // T   = AD x CD
     // P   = B + T*delta
@@ -176,10 +180,13 @@ static void computeAmoebaHarmonicInPlaneAngleForce(int bondIndex,  std::vector<V
     double rAp2 = dotVector3( deltaR[AP],  deltaR[AP] );
     double rCp2 = dotVector3( deltaR[CP],  deltaR[CP] );
     if( rAp2 <= 0.0 && rCp2 <= 0.0 ){
+#ifdef AMOEBA_DEBUG
         if( log ){
             (void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForce:  rAp2 or rCp2 <= 0.0\n" );
             (void) fflush( log );
         }
+#endif
+
         return;
     }
 
@@ -291,6 +298,7 @@ static void computeAmoebaHarmonicInPlaneAngleForces( Context& context, AmoebaHar
         computeAmoebaHarmonicInPlaneAngleForce(ii, positions, amoebaHarmonicInPlaneAngleForce, expectedForces, expectedEnergy, log );
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForces: expected energy=%14.7e\n", *expectedEnergy );
         for( unsigned int ii = 0; ii < positions.size(); ii++ ){
@@ -298,6 +306,7 @@ static void computeAmoebaHarmonicInPlaneAngleForces( Context& context, AmoebaHar
         }
         (void) fflush( log );
     }
+#endif
     return;
 
 }
@@ -312,6 +321,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicInPlaneA
     State state                      = context.getState(State::Forces | State::Energy);
     const std::vector<Vec3> forces   = state.getForces();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -320,6 +330,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicInPlaneA
         }
         (void) fflush( log );
     }
+#endif
 
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
         ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
@@ -376,8 +387,10 @@ int main( int numberOfArguments, char* argv[] ) {
         //FILE* log = fopen( "AmoebaHarmonicInPlaneAngleForce.log", "w" );;
 
         testOneAngle( NULL );
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaOutOfPlaneBendForce.cpp

@@ -89,11 +89,13 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex,  std::vector<Vec3>&
     double kAngleQuadratic;
     amoebaOutOfPlaneBendForce.getOutOfPlaneBendParameters(bondIndex, particle1, particle2, particle3, particle4, kAngleQuadratic );
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaOutOfPlaneBendForce: bond %d [%d %d %d %d] k=[%10.3e %10.3e %10.3e %10.3e %10.3e]\n", 
                              bondIndex, particle1, particle2, particle3, particle4, kAngleQuadratic, kAngleCubic, kAngleQuartic, kAnglePentic, kAngleSextic );
         (void) fflush( log );
     }
+#endif
 
     enum { A, B, C, D, LastAtomIndex };
     enum { AB, CB, DB, AD, CD, LastDeltaIndex };
@@ -136,11 +138,13 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex,  std::vector<Vec3>&
         angle = RADIAN*acos(cosine);
     }
  
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaOutOfPlaneBendForce: bkk2=%14.7e rDB2=%14.7e cos=%14.7e dt=%14.7e]\n", 
                              bkk2, rDB2, cosine, angle );
         (void) fflush( log );
     }
+#endif
 
     // chain rule
  
@@ -256,6 +260,7 @@ static void computeAmoebaOutOfPlaneBendForces( Context& context, AmoebaOutOfPlan
         computeAmoebaOutOfPlaneBendForce(ii, positions, amoebaOutOfPlaneBendForce, expectedForces, expectedEnergy, log );
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: expected energy=%14.7e\n", *expectedEnergy );
         for( unsigned int ii = 0; ii < positions.size(); ii++ ){
@@ -263,6 +268,8 @@ static void computeAmoebaOutOfPlaneBendForces( Context& context, AmoebaOutOfPlan
         }
         (void) fflush( log );
     }
+#endif
+
     return;
 
 }
@@ -277,6 +284,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaOutOfPlaneBendFo
     State state                      = context.getState(State::Forces | State::Energy);
     const std::vector<Vec3> forces   = state.getForces();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -285,6 +293,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaOutOfPlaneBendFo
         }
         (void) fflush( log );
     }
+#endif
 
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
         ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
@@ -412,16 +421,20 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
         particleIndices.push_back( 442 ); 
         kOutOfPlaneBend = 0.214755281E-01;
     } else {
+#ifdef AMOEBA_DEBUG
         if( log ){
             (void) fprintf( log, "Set id %d not recognized.\n", setId );
         }
-        char buffer[1024];
-        (void) sprintf( buffer, "Set id %d not recognized.", setId );
-        throw OpenMMException( buffer );
+#endif
+        std::stringstream buffer;
+        buffer << "Set id " << setId << " not recognized.";
+        throw OpenMMException( buffer.str() );
     }
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "Set id %d.\n", setId );
     }
+#endif
 
     amoebaOutOfPlaneBendForce->addOutOfPlaneBend(0, 1, 2, 3, kOutOfPlaneBend );
 
@@ -431,12 +444,15 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
 
     for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
         if( coordinates.find( particleIndices[ii] ) == coordinates.end() ){
+#ifdef AMOEBA_DEBUG
             if( log ){
                 (void) fprintf( log, "Coordinates %d not loaded.", particleIndices[ii] );
             }
-            char buffer[1024];
-            (void) sprintf( buffer, "Coordinates %d not loaded.", particleIndices[ii] );
-            throw OpenMMException( buffer );
+#endif
+
+            std::stringstream buffer;
+            buffer << "Coordinates " << particleIndices[ii] << " not loaded.";
+            throw OpenMMException( buffer.str() );
         }
         positions[ii] = coordinates[particleIndices[ii]];
     }
@@ -475,6 +491,7 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
     }
 
     if( iter == 6 ){
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: energy=%14.7e\n", totalEnergy);
         for( std::map<int,Vec3>::iterator ii = totalForces.begin(); ii != totalForces.end(); ii++ ){
@@ -485,6 +502,7 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
         }
         (void) fflush( log );
     }
+#endif
     }
 
 }
@@ -504,8 +522,10 @@ int main( int numberOfArguments, char* argv[] ) {
         //for( int ii = 1; ii <= 6; ii++ ){
         //     testOneOutOfPlaneBend2( log, ii );
         //}
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaPME.cpp

@@ -109,12 +109,15 @@ void testPMEWater() {
     context.setPositions(positions);
     State state = context.getState(State::Forces | State::Energy);
     const vector<Vec3>& forces = state.getForces();
+
+#ifdef AMOEBA_DEBUG
     (void) fprintf( stderr, "PME forces\n" );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
             (void) fprintf( stderr, "%6u [%14.7e %14.7e %14.7e]\n", ii, 
                             forces[ii][0], forces[ii][1], forces[ii][2] );
     }
     (void) fflush( stderr );
+#endif
 
 }
 

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaPiTorsionForce.cpp

@@ -84,11 +84,13 @@ static void computeAmoebaPiTorsionForce(int bondIndex,  std::vector<Vec3>& posit
 
     amoebaPiTorsionForce.getPiTorsionParameters(bondIndex, particle1, particle2, particle3, particle4,  particle5, particle6, kTorsion);
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaPiTorsionForce: bond %d [%d %d %d %d %d %d] k=%10.3e\n", 
                              bondIndex, particle1, particle2, particle3, particle4, particle5, particle6, kTorsion );
         (void) fflush( log );
     }
+#endif
 
     enum { AD, BD, EC, FC, P, Q, CP, DC, QD, T, U, TU, DP, QC, dT, dU, dP, dQ, dC1, dC2, dD1, dD2, LastDeltaIndex };
     double deltaR[LastDeltaIndex][3];
@@ -229,6 +231,7 @@ static void computeAmoebaPiTorsionForces( Context& context, AmoebaPiTorsionForce
         computeAmoebaPiTorsionForce(ii, positions, amoebaPiTorsionForce, expectedForces, expectedEnergy, log );
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaPiTorsionForces: expected energy=%14.7e\n", *expectedEnergy );
         for( unsigned int ii = 0; ii < positions.size(); ii++ ){
@@ -236,6 +239,7 @@ static void computeAmoebaPiTorsionForces( Context& context, AmoebaPiTorsionForce
         }
         (void) fflush( log );
     }
+#endif
     return;
 
 }
@@ -250,6 +254,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaPiTorsionForce&
     State state                      = context.getState(State::Forces | State::Energy);
     const std::vector<Vec3> forces   = state.getForces();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaPiTorsionForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -258,6 +263,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaPiTorsionForce&
         }
         (void) fflush( log );
     }
+#endif
 
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
         ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
@@ -308,8 +314,10 @@ int main( int numberOfArguments, char* argv[] ) {
         //FILE* log = fopen( "AmoebaPiTorsionForce1.log", "w" );;
 
         testOnePiTorsion( log );
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaStretchBendForce.cpp

@@ -84,11 +84,13 @@ static void computeAmoebaStretchBendForce(int bondIndex,  std::vector<Vec3>& pos
 
     amoebaStretchBendForce.getStretchBendParameters(bondIndex, particle1, particle2, particle3, abBondLength, cbBondLength, angleStretchBend, kStretchBend);
     angleStretchBend *= RADIAN;
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaStretchBendForce: bond %d [%d %d %d] ab=%10.3e cb=%10.3e angle=%10.3e k=%10.3e\n", 
                              bondIndex, particle1, particle2, particle3, abBondLength, cbBondLength, angleStretchBend, kStretchBend );
         (void) fflush( log );
     }
+#endif
 
     enum { A, B, C, LastAtomIndex };
     enum { AB, CB, CBxAB, ABxP, CBxP, LastDeltaIndex };
@@ -182,10 +184,12 @@ static void computeAmoebaStretchBendForce(int bondIndex,  std::vector<Vec3>& pos
 
     *energy                    += term*dt*dr;
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaStretchBendForce: angle=%10.3e dt=%10.3e dr=%10.3e\n", angle, dt, dr ); 
         (void) fflush( log );
     }
+#endif
 
     return;
 }
@@ -210,6 +214,7 @@ static void computeAmoebaStretchBendForces( Context& context, AmoebaStretchBendF
         computeAmoebaStretchBendForce(ii, positions, amoebaStretchBendForce, expectedForces, expectedEnergy, log );
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaStretchBendForces: expected energy=%14.7e\n", *expectedEnergy );
         for( unsigned int ii = 0; ii < positions.size(); ii++ ){
@@ -217,6 +222,7 @@ static void computeAmoebaStretchBendForces( Context& context, AmoebaStretchBendF
         }
         (void) fflush( log );
     }
+#endif
     return;
 
 }
@@ -231,6 +237,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaStretchBendForce
     State state                      = context.getState(State::Forces | State::Energy);
     const std::vector<Vec3> forces   = state.getForces();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaStretchBendForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -239,6 +246,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaStretchBendForce
         }
         (void) fflush( log );
     }
+#endif
 
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
         ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
@@ -290,8 +298,10 @@ int main( int numberOfArguments, char* argv[] ) {
         //FILE* log = stderr;
         //FILE* log = fopen( "AmoebaStretchBendForce1.log", "w" );;
         testOneStretchBend( log );
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaTorsionForce.cpp

@@ -95,6 +95,7 @@ static void computeAmoebaTorsionForce(int bondIndex,  std::vector<Vec3>& positio
     torsions.push_back( torsion2 );
     torsions.push_back( torsion3 );
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaTorsionForce: bond %d [%d %d %d %d]\n", 
                              bondIndex, particle1, particle2, particle3, particle4 );
@@ -103,6 +104,7 @@ static void computeAmoebaTorsionForce(int bondIndex,  std::vector<Vec3>& positio
         }
         (void) fflush( log );
     }
+#endif
 
     enum { BA, CB, DC, CA, DB, LastDeltaIndex };
     double deltaR[LastDeltaIndex][3];
@@ -251,6 +253,7 @@ static void computeAmoebaTorsionForces( Context& context, AmoebaTorsionForce& am
         computeAmoebaTorsionForce(ii, positions, amoebaTorsionForce, expectedForces, expectedEnergy, log );
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaTorsionForces: expected energy=%14.7e\n", *expectedEnergy );
         for( unsigned int ii = 0; ii < positions.size(); ii++ ){
@@ -258,6 +261,7 @@ static void computeAmoebaTorsionForces( Context& context, AmoebaTorsionForce& am
         }
         (void) fflush( log );
     }
+#endif
     return;
 
 }
@@ -272,6 +276,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaTorsionForce& am
     State state                      = context.getState(State::Forces | State::Energy);
     const std::vector<Vec3> forces   = state.getForces();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaTorsionForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -280,6 +285,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaTorsionForce& am
         }
         (void) fflush( log );
     }
+#endif
 
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
         ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
@@ -336,8 +342,10 @@ int main( int numberOfArguments, char* argv[] ) {
         FILE* log = NULL;
         //FILE* log = fopen( "AmoebaTorsionForce.log", "w" );;
         testOneTorsion( log );
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaTorsionTorsionForce.cpp

@@ -2660,6 +2660,7 @@ void testTorsionTorsion( FILE* log, int systemId ) {
         forces[ii][2] *= conversion;
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaTorsionTorsionForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -2669,6 +2670,7 @@ void testTorsionTorsion( FILE* log, int systemId ) {
         }
         (void) fflush( log );
     }
+#endif
 
     double tolerance = 1.0e-03;
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -2689,8 +2691,10 @@ int main( int numberOfArguments, char* argv[] ) {
         //FILE* log = fopen( "AmoebaTorsionTorsionForce1.log", "w" );;
 //        testTorsionTorsion( log, 0 );
         testTorsionTorsion( log, 1 );
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaUreyBradleyForce.cpp

@@ -102,6 +102,7 @@ static void computeAmoebaUreyBradleyForces( Context& context, AmoebaUreyBradleyF
         computeAmoebaUreyBradleyForce(ii, positions, amoebaUreyBradleyForce, expectedForces, expectedEnergy );
     }
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaUreyBradleyForces: expected energy=%15.7e\n", *expectedEnergy );
         for( unsigned int ii = 0; ii < positions.size(); ii++ ){
@@ -109,6 +110,7 @@ static void computeAmoebaUreyBradleyForces( Context& context, AmoebaUreyBradleyF
         }
         (void) fflush( log );
     }
+#endif
     return;
 
 }
@@ -122,6 +124,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaUreyBradleyForce
     State state                      = context.getState(State::Forces | State::Energy);
     const std::vector<Vec3> forces   = state.getForces();
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaUreyBradleyForces: expected energy=%15.7e %15.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -130,6 +133,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaUreyBradleyForce
         }
         (void) fflush( log );
     }
+#endif
 
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
         ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
@@ -211,8 +215,10 @@ int main( int numberOfArguments, char* argv[] ) {
         //testOneBond( log );
         testTwoBond( log );
 
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {

plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaVdwForce.cpp

@@ -151,6 +151,7 @@ void testVdw( FILE* log ) {
     }    
     expectedEnergy *= CalToJoule;
 
+#ifdef AMOEBA_DEBUG
     if( log ){
         (void) fprintf( log, "computeAmoebaVdwForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
         for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -159,6 +160,7 @@ void testVdw( FILE* log ) {
         }
         (void) fflush( log );
     }
+#endif
 
     double tolerance = 1.0e-03;
     for( unsigned int ii = 0; ii < forces.size(); ii++ ){
@@ -178,8 +180,10 @@ int main( int numberOfArguments, char* argv[] ) {
         //FILE* log = stderr;
         //FILE* log = fopen( "AmoebaVdwForce1.log", "w" );;
         testVdw( log );
+#ifdef AMOEBA_DEBUG
         if( log && log != stderr )
             (void) fclose( log );
+#endif
 
     }
     catch(const std::exception& e) {