fixed omp ?

diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 3a03d0a1ef512927c4a24fe8e7af74bcc24f0b65..a90071304fea4027d0526d37c6e5db9749398631 100644 (file)
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -1,5 +1,5 @@
 set(GROMACS_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
-#set( CMAKE_CXX_FLAGS "-fsanitize=thread -O2 -g")
+set( CMAKE_CXX_FLAGS "-fsanitize=thread -O2 -g -fopenmp")
 add_executable(spacetimecorr spacetimecorr.cpp)
 include_directories(
         ${GROMACS_INCLUDE_DIRS}

diff --git a/src/spacetimecorr.cpp b/src/spacetimecorr.cpp
index 77f480ce8d255db874ebc1fbdf4fe93080272df9..d8521efbe30535195069a0ca021721328b5c5b84 100644 (file)
--- a/src/spacetimecorr.cpp
+++ b/src/spacetimecorr.cpp
@@ -51,6 +51,7 @@
 #include <gromacs/trajectoryanalysis.h>
 #include <gromacs/utility/smalloc.h>
 #include <gromacs/math/do_fit.h>
+
 using namespace gmx;
 
 using gmx::RVec;
@@ -170,7 +171,7 @@ void correlation_evaluation(std::vector< std::vector< RVec > > traj, int b_frame
     for (int i = tauS; i <= tauE; i += 1) {
         std::vector< RVec > medx, medy;
         RVec temp1, temp2;
-        float tmp;
+        double tmp;
         medx.resize(traj.front().size(), temp_zero);
         medy.resize(traj.front().size(), temp_zero);
         for (int j = 0; j < traj.size() - i - 1; j++) {