Update to nonbonded and implicit solvent tests

platforms/cuda/src/kernels/kCalculateGBVIBornSum.cu

@@ -242,6 +242,10 @@ void kReduceGBVIBornSum(gpuContext gpu)
     LAUNCHERROR("kReduceGBVIBornSum");
 }
 
+static int isNanOrInfinity( float number ){
+    return (number != number || number == std::numeric_limits<float>::infinity() || number == -std::numeric_limits<float>::infinity()) ? 1 : 0; 
+}
+
 void kPrintGBVI( gpuContext gpu, std::string callId, int call, FILE* log)
 {
 
@@ -252,13 +256,33 @@ void kPrintGBVI( gpuContext gpu, std::string callId, int call, FILE* log)
     gpu->psPosq4->Download();
     gpu->psSigEps2->Download();
 
-    (void) fprintf( log, "kPrintGBVI Cuda comp bR bF prm    sigeps2\n" );
-    (void) fprintf( stderr, "kCalculateGBVIBornSum: bOutputBufferPerWarp=%u blks=%u th/blk=%u wu=%u %u shrd=%u\n", gpu->bOutputBufferPerWarp,
-                    gpu->sim.nonbond_blocks, gpu->sim.nonbond_threads_per_block, gpu->sim.workUnits, gpu->psWorkUnit->_pSysStream[0][0],
-                    sizeof(Atom)*gpu->sim.nonbond_threads_per_block );
-    (void) fprintf( stderr, "bR bF swd r scR ...\n" );
-    for( int ii = 0; ii < gpu->sim.paddedNumberOfAtoms; ii++ ){
-        (void) fprintf( log, "%6d %15.7e %15.7e %15.7e %15.7e %15.7e %15.7e %15.7e %15.7e %15.7e\n", ii,
+    int printOnlyOnNan = 1;
+    int foundNan       = 0;
+    if( printOnlyOnNan ){
+        for( int ii = 0; ii < gpu->sim.paddedNumberOfAtoms && foundNan == 0; ii++ ){
+            foundNan  += isNanOrInfinity( gpu->psBornRadii->_pSysData[ii] );
+            foundNan  += isNanOrInfinity( gpu->psBornForce->_pSysData[ii] );
+            foundNan  += isNanOrInfinity( gpu->psGBVISwitchDerivative->_pSysData[ii] );
+        }
+        if( foundNan ){
+            log = stderr;
+            (void) fprintf( log, "kPrintGBVI found nan \n", gpu->sim.paddedNumberOfAtoms );
+            for( int ii = 0; ii < gpu->sim.paddedNumberOfAtoms; ii++ ){
+                (void) fprintf( log, "%6d %15.7e %15.7e %15.7e\n", ii,
+                                gpu->psPosq4->_pSysData[ii].x,
+                                gpu->psPosq4->_pSysData[ii].y,
+                                gpu->psPosq4->_pSysData[ii].z );
+            }
+        }
+    }
+    if( !printOnlyOnNan || foundNan ){
+        (void) fprintf( log, "kPrintGBVI Cuda comp bR bF prm    sigeps2\n" );
+        (void) fprintf( stderr, "kCalculateGBVIBornSum: bOutputBufferPerWarp=%u blks=%u th/blk=%u wu=%u %u shrd=%u\n", gpu->bOutputBufferPerWarp,
+                        gpu->sim.nonbond_blocks, gpu->sim.nonbond_threads_per_block, gpu->sim.workUnits, gpu->psWorkUnit->_pSysStream[0][0],
+                        sizeof(Atom)*gpu->sim.nonbond_threads_per_block );
+        (void) fprintf( stderr, "bR bF swd r scR ...\n" );
+        for( int ii = 0; ii < gpu->sim.paddedNumberOfAtoms; ii++ ){
+            (void) fprintf( log, "%6d %15.7e %15.7e %15.7e %15.7e %15.7e %15.7e %15.7e %15.7e %15.7e\n", ii,
                         gpu->psBornRadii->_pSysData[ii],
                         gpu->psBornForce->_pSysData[ii],
                         gpu->psGBVISwitchDerivative->_pSysData[ii],
@@ -270,6 +294,10 @@ void kPrintGBVI( gpuContext gpu, std::string callId, int call, FILE* log)
                         gpu->psSigEps2->_pSysData[ii].x,
                         gpu->psSigEps2->_pSysData[ii].y );
 
+        }   
+        if( foundNan ){
+            exit(0);
+        }
     }   
 
 }

platforms/cuda/tests/CMakeLists.txt

@@ -15,7 +15,6 @@ IF( INCLUDE_SERIALIZATION )
     SET( SHARED_OPENMM_SERIALIZATION OpenMMSerialization )
 ENDIF( INCLUDE_SERIALIZATION )
 
-
 # Automatically create tests using files named "Test*.cpp"
 FILE(GLOB TEST_PROGS "*Test*.cpp")
 # TestCudaRandom has never worked on windows, so let's stop polluting the dashboard with it.
@@ -28,9 +27,17 @@ FOREACH(TEST_PROG ${TEST_PROGS})
     GET_FILENAME_COMPONENT(TEST_ROOT ${TEST_PROG} NAME_WE)
 
     # Link with shared library
+
     CUDA_ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
     TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET})
 
+    # Three tests are created from the file TestCudaGBVIForce2.cpp by
+    # setting preprocessor definitions
+
+    #    TestCudaNonbondForce2
+    #    TestCudaGBSAOBCForce2
+    #    TestCudaGBVIForce2
+
     IF( ${TEST_ROOT} STREQUAL "TestCudaGBVIForce2" )
     
         # serialize
@@ -38,9 +45,6 @@ FOREACH(TEST_PROG ${TEST_PROGS})
         SET(DEFINE_STRING "-DTEST_PLATFORM=0 ")
         IF( INCLUDE_SERIALIZATION )
             SET(DEFINE_STRING "${DEFINE_STRING} -DOPENMM_SERIALIZE ")
-            SET(TARGET_LINK_LIBRARIES_STRING "${SHARED_TARGET} ${SHARED_OPENMM_SERIALIZATION}")
-        ELSE( INCLUDE_SERIALIZATION )
-            SET(TARGET_LINK_LIBRARIES_STRING "${SHARED_TARGET}")
         ENDIF( INCLUDE_SERIALIZATION )
     
         # obc
@@ -48,12 +52,6 @@ FOREACH(TEST_PROG ${TEST_PROGS})
         SET(OBC_DEFINE_STRING "${DEFINE_STRING} -DIMPLICIT_SOLVENT=1")
         SET(OBC_TEST "TestCudaGBSAOBCForce2")
         CUDA_ADD_EXECUTABLE(${OBC_TEST} ${TEST_PROG})
-
-        IF( INCLUDE_SERIALIZATION )
-            TARGET_LINK_LIBRARIES(${OBC_TEST} ${SHARED_TARGET} ${SHARED_OPENMM_SERIALIZATION} )
-        ELSE( INCLUDE_SERIALIZATION )
-            TARGET_LINK_LIBRARIES(${OBC_TEST} ${SHARED_TARGET})
-        ENDIF( INCLUDE_SERIALIZATION )
         SET_TARGET_PROPERTIES(${OBC_TEST} PROPERTIES COMPILE_FLAGS ${OBC_DEFINE_STRING} )
         ADD_TEST(${OBC_TEST} ${EXECUTABLE_OUTPUT_PATH}/${OBC_TEST})
 
@@ -62,12 +60,6 @@ FOREACH(TEST_PROG ${TEST_PROGS})
         SET(NONBOND_DEFINE_STRING "${DEFINE_STRING} -DIMPLICIT_SOLVENT=0")
         SET(NONBOND_TEST "TestCudaNonbondForce2")
         CUDA_ADD_EXECUTABLE(${NONBOND_TEST} ${TEST_PROG})
-
-        IF( INCLUDE_SERIALIZATION )
-            TARGET_LINK_LIBRARIES(${NONBOND_TEST} ${SHARED_TARGET} ${SHARED_OPENMM_SERIALIZATION} )
-        ELSE( INCLUDE_SERIALIZATION )
-            TARGET_LINK_LIBRARIES(${NONBOND_TEST} ${SHARED_TARGET})
-        ENDIF( INCLUDE_SERIALIZATION )
         SET_TARGET_PROPERTIES(${NONBOND_TEST} PROPERTIES COMPILE_FLAGS ${NONBOND_DEFINE_STRING} )
         ADD_TEST(${NONBOND_TEST} ${EXECUTABLE_OUTPUT_PATH}/${NONBOND_TEST})
 
@@ -76,6 +68,18 @@ FOREACH(TEST_PROG ${TEST_PROGS})
         SET(DEFINE_STRING "${DEFINE_STRING} -DIMPLICIT_SOLVENT=2")
         SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES COMPILE_FLAGS ${DEFINE_STRING} )
 
+        # libs
+
+        IF( INCLUDE_SERIALIZATION )
+            TARGET_LINK_LIBRARIES(${OBC_TEST} ${SHARED_TARGET} ${SHARED_OPENMM_SERIALIZATION} )
+            TARGET_LINK_LIBRARIES(${NONBOND_TEST} ${SHARED_TARGET} ${SHARED_OPENMM_SERIALIZATION} )
+            TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_SERIALIZATION} )
+        ELSE( INCLUDE_SERIALIZATION )
+            TARGET_LINK_LIBRARIES(${OBC_TEST} ${SHARED_TARGET})
+            TARGET_LINK_LIBRARIES(${NONBOND_TEST} ${SHARED_TARGET})
+            TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET})
+        ENDIF( INCLUDE_SERIALIZATION )
+
     ENDIF( ${TEST_ROOT} STREQUAL "TestCudaGBVIForce2" )
 
     #MESSAGE( "vcm ${TEST_ROOT} ${DEFINE_STRING}" )
@@ -94,11 +98,6 @@ FOREACH(TEST_PROG ${TEST_PROGS})
 
 ENDFOREACH(TEST_PROG ${TEST_PROGS})
 
-SET(TEST_PROG TstCudaUsingParameterFile.cpp)
-SET(TEST_STATIC ${TEST_ROOT}Static)
-SET(INCLUDE_CUDA_STATIC 1)
-#ENDIF(INCLUDE_CUDA_STATIC)
-
 install(TARGETS TestCudaHarmonicBondForce
     RUNTIME DESTINATION bin)