Merge branch 'master' of github.com:RRZE-HPC/MD-Bench

Makefile

@@ -71,6 +71,10 @@ ifeq ($(strip $(AVX512)),true)
     DEFINES += -DAVX512
 endif
 
+ifeq ($(strip $(ENABLE_OMP_SIMD)),true)
+    DEFINES += -DENABLE_OMP_SIMD
+endif
+
 VPATH     = $(SRC_DIR) $(ASM_DIR)
 ASM       = $(patsubst $(SRC_DIR)/%.c, $(BUILD_DIR)/%.s,$(wildcard $(SRC_DIR)/*.c))
 OVERWRITE:= $(patsubst $(ASM_DIR)/%-new.s, $(BUILD_DIR)/%.o,$(wildcard $(ASM_DIR)/*-new.s))

config.mk

@@ -1,19 +1,21 @@
-# Compiler tag (GCC/CLANG/ICC)
+# Compiler tag (GCC/CLANG/ICC/ONEAPI)
 TAG ?= ICC
 # Instruction set (SSE/AVX/AVX2/AVX512)
 ISA ?= AVX512
 # Optimization scheme (lammps/gromacs/clusters_per_bin)
-OPT_SCHEME ?= gromacs
+OPT_SCHEME ?= lammps
 # Enable likwid (true or false)
 ENABLE_LIKWID ?= true
 # SP or DP
-DATA_TYPE ?= SP
+DATA_TYPE ?= DP
 # AOS or SOA
 DATA_LAYOUT ?= AOS
 # Assembly syntax to generate (ATT/INTEL)
 ASM_SYNTAX ?= ATT
 # Debug
 DEBUG ?= false
+# Use omp simd pragma for lammps halfneigh
+ENABLE_OMP_SIMD ?= true
 
 # Explicitly store and load atom types (true or false)
 EXPLICIT_TYPES ?= false
@@ -22,7 +24,7 @@ MEM_TRACER ?= false
 # Trace indexes and distances for gather-md (true or false)
 INDEX_TRACER ?= false
 # Compute statistics
-COMPUTE_STATS ?= true
+COMPUTE_STATS ?= false
 
 # Configurations for gromacs optimization scheme
 # Use reference version

include_ICC.mk

@@ -5,13 +5,13 @@ OPENMP  = #-qopenmp
 PROFILE  = #-profile-functions -g  -pg
 OPTS      = -Ofast -xCORE-AVX512 -qopt-zmm-usage=high $(PROFILE)
 #OPTS     = -Ofast -xCORE-AVX2  $(PROFILE)
-#OPTS     = -fast -xAVX  $(PROFILE)
-#OPTS     = -fast -xSSE4.2 $(PROFILE)
-#OPTS     = -fast -no-vec $(PROFILE)
-#OPTS     = -fast -xHost $(PROFILE)
+#OPTS     = -Ofast -xAVX  $(PROFILE)
+#OPTS     = -Ofast -xSSE4.2 $(PROFILE)
+#OPTS     = -Ofast -no-vec $(PROFILE)
+#OPTS     = -Ofast -xHost $(PROFILE)
 CFLAGS   = $(PROFILE) -restrict $(OPENMP) $(OPTS)
 ASFLAGS  = #-masm=intel
 LFLAGS   = $(PROFILE) $(OPTS) $(OPENMP)
-DEFINES  = -std=c11 -pedantic-errors -D_GNU_SOURCE #-DLIKWID_PERFMON
-INCLUDES = #$(LIKWID_INC)
-LIBS     = -lm #$(LIKWID_LIB) -llikwid
+DEFINES  = -std=c11 -pedantic-errors -D_GNU_SOURCE
+INCLUDES =
+LIBS     = -lm

include_ONEAPI.mk

@@ -0,0 +1,17 @@
+CC  = icx
+LINKER = $(CC)
+
+OPENMP  = -qopenmp-simd
+PROFILE  = #-g  -pg
+#OPTS     = -Ofast -no-vec
+#OPTS     = -Ofast -xSSE4.2
+#OPTS     = -Ofast -xAVX
+#OPTS     = -Ofast -xCORE-AVX2
+OPTS     = -Ofast -xCORE-AVX512 -qopt-zmm-usage=high
+#OPTS     = -Ofast -xHost
+CFLAGS   = $(PROFILE) $(OPTS) $(OPENMP)
+ASFLAGS  = -masm=intel
+LFLAGS   = $(PROFILE) $(OPTS)
+DEFINES  = -D_GNU_SOURCE  -DNOCHUNK
+INCLUDES = 
+LIBS     = -lm 

lammps/force_lj.c

@@ -137,7 +137,9 @@ double computeForceLJHalfNeigh(Parameter *param, Atom *atom, Neighbor *neighbor,
 #endif
 
         // Pragma required to vectorize the inner loop
-        #pragma simd reduction(+: fix,fiy,fiz)
+#ifdef ENABLE_OMP_SIMD
+        #pragma omp simd reduction(+: fix,fiy,fiz)
+#endif
         for(int k = 0; k < numneighs; k++) {
             int j = neighs[k];
             MD_FLOAT delx = xtmp - atom_x(j);