move fftw_cleanup() into LAMMPS::cleanup()

src/lammps.cpp

@@ -19,6 +19,9 @@
 #include <cctype>
 #include <map>
 #include <string>
+#ifdef FFT_FFTW3
+#include <fftw3.h>
+#endif
 #include "style_angle.h"     // IWYU pragma: keep
 #include "style_atom.h"      // IWYU pragma: keep
 #include "style_bond.h"      // IWYU pragma: keep
@@ -1315,3 +1318,15 @@ void LAMMPS::print_config(FILE *fp)
   }
   fputs("\n\n",fp);
 }
+
+void LAMMPS::cleanup() {
+#ifdef FFT_FFTW3
+  // tell fftw3 to delete its global memory pool
+  // and thus avoid bogus valgrind memory leak reports
+#ifdef FFT_SINGLE
+  fftwf_cleanup();
+#else
+  fftw_cleanup();
+#endif
+#endif
+}

src/lammps.h

@@ -79,6 +79,7 @@ class LAMMPS {
   void post_create();
   void init();
   void destroy();
+  void cleanup();
   void print_config(FILE *);    // print compile time settings
 
  private:

src/main.cpp

@@ -19,10 +19,6 @@
 #include <fenv.h>
 #endif
 
-#ifdef FFT_FFTW3
-#include <fftw3.h>
-#endif
-
 #if defined(LAMMPS_EXCEPTIONS)
 #include "exceptions.h"
 #endif
@@ -63,18 +59,9 @@ int main(int argc, char **argv)
 #else
   LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD);
   lammps->input->file();
+  lammps->cleanup();
   delete lammps;
 #endif
   MPI_Barrier(MPI_COMM_WORLD);
   MPI_Finalize();
-
-#ifdef FFT_FFTW3
-  // tell fftw3 to delete its global memory pool
-  // and thus avoid bogus valgrind memory leak reports
-#ifdef FFT_SINGLE
-  fftwf_cleanup();
-#else
-  fftw_cleanup();
-#endif
-#endif
 }