First of all we have to extrac the dl_poly pakages and copy MakePAR and MakeSEQ to srcf90.

Load the compiler and environment modules

module load OpenMPI/1.3.3_intel-10.1 intel/10.1

and edit makePAR:


Define the compiler parallel command:

BINROOT = ../execute
CC =mpicc
EX = DLPOLY.X
EXE = $(BINROOT)/$(EX)
FC=mpif90
SHELL=/bin/sh
TYPE=par


Insert the new target in the targets list:

all:
...
@echo "intel_compile (parallel)"
@echo " "
@echo "Please examine Makefile for details"
...

 

Define the new target compile optimization parameters flags:

intel_compile:
$(MAKE) FC=mpif90 FFLAGS="-c -w95 -w -O3 "\
CPFLAGS="-D$(STRESS) -DINTEL -D'POINTER=integer*8'"
$(MAKE) FC=mpif90 LD="mpif90 -o " FFLAGS="-w95 -w -c -O3 " \
CPFLAGS="-D$(STRESS) -DINTEL -D'POINTER=integer*8'" \
LDFLAGS="-I/opt/openmpi-1.3.3_intel10.1/include/ -L/opt/openmpi-1.3.3_in
tel10.1/lib/ -lmpi_f77 -lmpi" EX=$(EX) BINROOT=$(BINROOT) $(TYPE) TIMER=""



Finally compile:

cp MakePAR Makefile
make intel_compile 2>&1 | tee make_par.out


It's similar in serial version, edit MakeSEQ:

Define the compiler command

BINROOT = ../execute
CC = icc
EX = DLPOLY.X_serial
EXE = $(BINROOT)/$(EX)
FC=ifort
SHELL=/bin/sh
TYPE=seq


Insert the new target in the targets list:

all:
.....
@echo "intel-compile-serial (serial)"
@echo " "
.....

Define the new target compile optimization parameters flags:

....
intel-compile-serial:
$(MAKE) FC=ifort FFLAGS="-c -O3 -w95 -w " \
CPFLAGS="-D$(STRESS) -DSERIAL -DINTEL -D'POINTER=integer*8'"
$(MAKE) FC=ifort LD="ifort -o " FFLAGS="-w95 -w -c -O3 " \
CPFLAGS="-D$(STRESS) -DSERIAL -DINTEL -D'POINTER=integer*8'" \
LDFLAGS="-Vaxlib -static" \
EX=$(EX) BINROOT=$(BINROOT) $(TYPE)
....


And compile:

make clean
cp MakeSEQ Makefile
make intel-compile-serial 2>&1 | tee make_serial.out



we have our binary file in the parent directory.