--- build/Xmakes/Linux-ifort_i64.inc.orig 2022-10-13 03:12:09.000000000 +0200 +++ build/Xmakes/Linux-ifort_i64.inc 2025-03-14 09:56:54.008977099 +0100 @@ -1,10 +1,10 @@ # For Linux based on x86_64 arch, using Intel Fortran Compiler -F90 = ifort +F90 = mpif90 LD = $(F90) -PLD = ifort +PLD = mpif90 -F90COMMON = -stand=f08 -diag-disable 7373 -diag-error=5198,6182,6893,6916,6919,7374,7416,7423,8089,8586 \ +F90COMMON = -stand=none -diag-disable 7373 -diag-error=5198,6182,6893,6916,6919,7374,7416,7423,8089,8586 \ -align -static-intel -cxxlib F90FLAGS = $(F90COMMON) -O3 -march=core-avx2 F90BASIS = $(F90COMMON) -O0 @@ -13,18 +13,28 @@ F90FIXED = -FI F90FREE = -FR SAVEMOD = -module $(MODDIR) -INCMOD = -I$(MODDIR) +INCMOD = -I$(MODDIR) -I/apps/all/OpenMPI/4.1.1-intel-compilers-2021.4.0/lib LDFLAGS = $(F90FLAGS) -LDLIBS = $(LIBXCFUN) -lm +#LDLIBS = $(LIBXCFUN) -lm #LDLIBS = +LDLIBS = $(LIBXCFUN) -Wl,--start-group \ + $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a \ + $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl -lmpi + +LDLIBS = $(LIBXCFUN) -Wl,--start-group \ + $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a \ + $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group \ + -liomp5 -lpthread -lm -ldl \ + -L/apps/all/OpenMPI/4.1.1-intel-compilers-2021.4.0/lib -lmpi + MXMB = $(OBJDIR)/libmxm.o MACHINE_C=mach_linux -CC = icc +CC = mpicc CFLAGS = -O2 -vec-report0 -Wall -diag-disable 177,279,383,869,981,1418,1419,1572 -DNDEBUG -CXX = icpc +CXX = mpicc CXXFLAGS = $(CFLAGS) -fno-rtti -fno-exceptions # MPI harness