cleanup

src/MAKE/MACHINES/Makefile.aurora

@@ -116,6 +116,6 @@ depend : fastdep.exe $(SRC)
 	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
 
 fastdep.exe: ../DEPEND/fastdep.c
-	cc -O -o $@ $<
+	icx -O -o $@ $<
 
 sinclude .depend

src/MAKE/MACHINES/Makefile.aurora_kokkos

@@ -7,7 +7,7 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 CC =		mpicxx
-CCFLAGS =	-g -O3 -DNDEBUG
+CCFLAGS =	-g -O3 -DNDEBUG -w
 CCFLAGS +=      -fsycl-device-code-split=per_kernel
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
@@ -54,9 +54,9 @@ MPI_LIB =
 # PATH = path for FFT library
 # LIB = name of FFT library
 
-FFT_INC =
-FFT_PATH =
-FFT_LIB =
+FFT_INC = -DFFT_KOKKOS_MKL_GPU -I${MKL_ROOT}/include
+FFT_PATH = -L${MKL_ROOT}/lib -L${TBB_ROOT}/lib/intel64/gcc4.8
+FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread -lmkl_core -ltbb
 
 # JPEG and/or PNG library
 # see discussion in Section 3.5.4 of manual
@@ -118,6 +118,6 @@ depend : fastdep.exe $(SRC)
 	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
 
 fastdep.exe: ../DEPEND/fastdep.c
-	cc -O -o $@ $<
+	icx -O -o $@ $<
 
 sinclude .depend

src/info.cpp

@@ -1316,6 +1316,8 @@ std::string Info::get_fft_info()
 #else
   fft_info += "FFT library = MKL\n";
 #endif
+#elif defined(FFT_MKL_GPU)
+  fft_info += "FFT library = MKL GPU\n";
 #elif defined(FFT_FFTW3)
 #if defined(FFT_FFTW_THREADS)
   fft_info += "FFT library = FFTW3 with threads\n";
@@ -1344,6 +1346,8 @@ std::string Info::get_fft_info()
 #else
   fft_info += "KOKKOS FFT library = MKL\n";
 #endif
+#elif defined(FFT_KOKKOS_MKL_GPU)
+  fft_info += "KOKKOS FFT library = MKL GPU\n";
 #else
   fft_info += "KOKKOS FFT library = KISS\n";
 #endif

src/lmpfftsettings.h

@@ -39,6 +39,8 @@
 #define LMP_FFT_LIB "FFTW3"
 #elif defined(FFT_MKL)
 #define LMP_FFT_LIB "MKL FFT"
+#elif defined(FFT_MKL_GPU)
+#define LMP_FFT_LIB "MKL GPU FFT"
 #elif defined(FFT_CUFFT)
 #define LMP_FFT_LIB "cuFFT"
 #elif defined(FFT_HIPFFT)