Next: Periodic Boundary Conditions in
Up: The DL_POLY_2 Makefile
Previous: DL_POLY_2
Contents
Index
# Sample makefile for DL_POLY_2.0
# Author: W. Smith November 1999
# With DPP tool by J. Geronowicz
# Original by T. Forester 1995
# DL_MULTI version : copy this file to 'Makefile' before use
#
# $Author: wl $
# $Date: 2003/05/08 09:48:50 $
# $Revision: 1.1 $
# $State: Exp $
# Define default settings
#=======================================================================
FFTW_LIBRARY = ""
BINROOT = .
CC = cc
DPP = ./dpp
EX = DLPOLY.X
EXE = $(BINROOT)/$(EX)
FC=undefined
PVM_EX=\'$(EX)\'
SHELL=/bin/sh
STRESS=STRESS
TYPE=3ptmp
# Define object files
#=====================================================================
OBJ_ALL = angfrc.o bndfrc.o cfgscan.o corshl.o coul0.o coul4.o \
coul2.o coul3.o conscan.o dblstr.o dcell.o diffsn0.o \
diffsn1.o dlpoly.o duni.o error.o ewald1.o ewald3.o \
exclude.o exclude_atom.o fldscan.o exclude_link.o \
exitcomms.o extnfld.o fbpfrc.o fcap.o forces.o freeze.o gauss.o \
gdsum.o getrec.o gimax.o gisum.o gstate.o images.o initcomms.o \
intlist.o intstr.o invert.o invfrc.o jacobi.o lowcase.o lrcmetal.o \
lrcorrect.o machine.o merge.o merge1.o merge4.o multiple.o \
multiple_nsq.o npt_b1.o nt_b1.o parset.o npt_h1.o nst_h1.o nve_1.o \
nvt_b1.o nvt_e1.o nvt_h1.o parlst_nsq.o parlink.o parlst.o passcon.o \
passpmf.o pmf_1.o pmf_shake.o primlst.o quench.o rdf0.o rdf1.o \
rdshake_1.o result.o revive.o scdens.o shellsort.o shlfrc.o \
shlmerge.o shlqnch.o shmove.o simdef.o splice.o static.o strip.o \
strucopt.o sysdef.o sysgen.o systemp.o sysbook.o sysinit.o \
tethfrc.o thbfrc.o timchk.o traject.o vertest.o vscaleg.o \
warning.o xscale.o zden0.o zden1.o
OBJ_SPME = bspcoe.o bspgen.o cpy_rtc.o ele_prd.o ewald_spme.o \
scl_csum.o set_block.o spl_cexp.o spme_for.o dlpfft3.o
OBJ_HKE = hkgen.o hkewald1.o hkewald2.o hkewald3.o hkewald4.o cerfr.o
OBJ_NEU = coul0neu.o coul2neu.o coul3neu.o excludeneu.o forcesneu.o \
multipleneu.o neutlst.o parneulst.o prneulst.o \
parlinkneu.o rdf0neu.o
OBJ_RIG = nptq_b1.o nptq_b2.o nstq_b1.o nstq_b2.o nptq_h1.o nptq_h2.o \
nstq_h1.o nstq_h2.o nveq_1.o nveq_2.o nvtq_b1.o nvtq_b2.o \
nvtq_h1.o nvtq_h2.o passquat.o qshake.o quatbook.o quatqnch.o
OBJ_RRR = denloc.o dihfrc.o erfcgen.o ewald2.o ewald4.o forgen.o \
fortab.o metgen.o srfrce.o srfrceneu.o suttchen.o
OBJ_4PT = denloc_4pt.o dihfrc_4pt.o erfcgen.o ewald2_4pt.o ewald4_4pt.o \
forgen.o fortab.o metgen.o srfrce_4pt.o srfrceneu_4pt.o \
suttchen_4pt.o
OBJ_RSQ = denloc_rsq.o dihfrc_rsq.o erfcgen_rsq.o ewald2_rsq.o ewald4_rsq.o \
forgen_rsq.o fortab_rsq.o metgen_rsq.o srfrce_rsq.o srfrceneu_rsq.o\
suttchen_rsq.o
OBJ_EXT = crecv.o csend.o gsync.o mynode.o nodedim.o numnodes.o
OBJ_MULTI = cmxma.o erfcmpg.o erfcmpr.o ewald5.o ewald5a.o \
ewald5b.o ewald5c.o ewald5d.o ewald5e.o ewald6.o \
prrcon.o wigner.o bsctr.o bsctd.o merge3.o setcut.o \
ewhlp6.o ffunc.o accdir.o accrec.o
OBJ_MULTIINLINE = ewhlp6.o ffunc.o accdir.o accrec.o
FILES = angfrc.f bndfrc.f cfgscan.f corshl.f coul0.f coul4.f \
coul2.f coul3.f dblstr.f dcell.f diffsn0.f diffsn1.f \
duni.f ewald3.f exclude.f exclude_atom.f exclude_link.f \
exitcomms.f extnfld.f fbpfrc.f fcap.f freeze.f gauss.f \
gdsum.f getrec.f gimax.f gisum.f gstate.f images.f \
initcomms.f intlist.f intstr.f invert.f invfrc.f jacobi.f \
lowcase.f lrcmetal.f lrcorrect.f machine.f merge.f \
merge1.f multiple_nsq.f npt_b1.f nst_b1.f npt_h1.f \
nst_h1.f nve_1.f nvt_b1.f nvt_e1.f nvt_h1.f parlst_nsq.f \
parlink.f parlst.f passcon.f passpmf.f pmf_1.f pmf_shake.f \
primlst.f quench.f rdf0.f rdf1.f rdshake_1.f result.f \
revive.f scdens.f shellsort.f shlfrc.f shlmerge.f shlqnch.f \
shmove.f splice.f static.f strip.f tethfrc.f thbfrc.f \
timchk.f traject.f vertest.f warning.f xscale.f zden0.f \
zden1.f denloc.f dihfrc.f erfcgen.f ewald2.f ewald4.f \
forgen.f fortab.f metgen.f srfrce.f srfrceneu.f suttchen.f \
coul0neu.f coul2neu.f coul3neu.f excludeneu.f forcesneu.f \
multipleneu.f neutlst.f parneulst.f prneulst.f parlinkneu.f \
rdf0neu.f qshake.f crecv.f csend.f gsync.f mynode.f \
nodedim.f numnodes.f hkgen.f hkewald1.f hkewald2.f hkewald3.f \
hkewald4.f cerfr.f
F_ALL = angfrc.f bndfrc.f cfgscan.f corshl.f coul0.f coul4.f \
coul2.f coul3.f conscan.f dblstr.f dcell.f diffsn0.f \
diffsn1.f dlpoly.f duni.f error.f ewald1.f ewald3.f \
exclude.f exclude_atom.f fldscan.f exclude_link.f \
exitcomms.f extnfld.f fbpfrc.f fcap.f forces.f freeze.f gauss.f \
gdsum.f getrec.f gimax.f gisum.f gstate.f images.f initcomms.f \
intlist.f intstr.f invert.f invfrc.f jacobi.f lowcase.f lrcmetal.f \
lrcorrect.f machine.f merge.f merge1.f merge4.f multiple.f \
multiple_nsq.f npt_b1.f nst_b1.f parset.f npt_h1.f nst_h1.f nve_1.f \
nvt_b1.f nvt_e1.f nvt_h1.f parlst_nsq.f parlink.f parlst.f passcon.f \
passpmf.f pmf_1.f pmf_shake.f primlst.f quench.f rdf0.f rdf1.f \
rdshake_1.f result.f revive.f scdens.f shellsort.f shlfrc.f \
shlmerge.f shlqnch.f shmove.f simdef.f splice.f static.f strip.f \
strucopt.f sysdef.f sysgen.f systemp.f sysbook.f sysinit.f \
tethfrc.f thbfrc.f timchk.f traject.f vertest.f vscaleg.f \
warning.f xscale.f zden0.f zden1.f
F_SPME = bspcoe.f bspgen.f cpy_rtc.f ele_prd.f ewald_spme.f \
scl_csum.f set_block.f spl_cexp.f spme_for.f dlpfft3.f
F_HKE = hkgen.f hkewald1.f hkewald2.f hkewald3.f hkewald4.f cerfr.f
F_NEU = coul0neu.f coul2neu.f coul3neu.f excludeneu.f forcesneu.f \
multipleneu.f neutlst.f parneulst.f prneulst.f \
parlinkneu.f rdf0neu.f
F_RIG = nptq_b1.f nptq_b2.f nstq_b1.f nstq_b2.f nptq_h1.f nptq_h2.f \
nstq_h1.f nstq_h2.f nveq_1.f nveq_2.f nvtq_b1.f nvtq_b2.f \
nvtq_h1.f nvtq_h2.f passquat.f qshake.f quatbook.f quatqnch.f
F_RRR = denloc.f dihfrc.f erfcgen.f ewald2.f ewald4.f forgen.f \
fortab.f metgen.f srfrce.f srfrceneu.f suttchen.f
F_4PT = denloc_4pt.f dihfrc_4pt.f erfcgen.f ewald2_4pt.f ewald4_4pt.f \
forgen.f fortab.f metgen.f srfrce_4pt.f srfrceneu_4pt.f \
suttchen_4pt.f
F_RSQ = denloc_rsq.f dihfrc_rsq.f erfcgen_rsq.f ewald2_rsq.f ewald4_rsq.f \
forgen_rsq.f fortab_rsq.f metgen_rsq.f srfrce_rsq.f srfrceneu_rsq.f\
suttchen_rsq.f
F_EXT = crecv.f csend.f gsync.f mynode.f nodedim.f numnodes.f
F_MULTI = cmxma.f erfcmpg.f erfcmpr.f ewald5.f ewald5a.f \
ewald5b.f ewald5c.f ewald5d.f ewald5e.f ewald6.f \
prrcon.f wigner.f bsctr.f bsctd.f merge3.f setcut.f \
ewhlp6.f ffunc.f accdir.f accrec.f
F_MULTIINLINE = ewhlp6.f ffunc.f accdir.f accrec.f
TIMER = etime.o
# Define targets
#=====================================================================
all:
@echo "Error - please specify a target machine!"
@echo "Permissible targets for this Makefile are:"
@echo " "
@echo "beowulf-absoft (parallel)"
@echo "sp2-mpi (parallel)"
@echo "sp2-mpi-debug (parallel)"
@echo "sp2-mpi-fftw (parallel)"
@echo "sun-ultra (serial)"
@echo " "
@echo "Please examine Makefile for details"
# system specific targets follow :
#================== IBM SP2 version =======================================
sp2-mpi: dpp
cp /usr/lpp/ppe.poe/include/mpif.h mpif.h
$(MAKE) FC=mpxlf FFLAGS="-c -NS2048 -qnosave" \
CPFLAGS="-D$(STRESS) -DMPI -DESSL -D'POINTER=integer'" intlist.o
$(MAKE) LD="mpxlf -o" LDFLAGS="-lesslp2" FC=mpxlf \
FFLAGS="-c -O3 -NS2048 -qarch=pwr2 -qnosave" \
CPFLAGS="-D$(STRESS) -DMPI -DESSL -D'POINTER=integer'" \
EX=$(EX) BINROOT=$(BINROOT) $(TYPE)
#================== IBM SP2 debug version ==============================
sp2-mpi-debug: dpp
cp /usr/lpp/ppe.poe/include/mpif.h mpif.h
$(MAKE) LD="mpxlf -o" LDFLAGS="-lesslp2" FC=mpxlf \
FFLAGS="-g -c -C -NS2048 -qarch=pwr2 -qnosave" \
CPFLAGS="-D$(STRESS) -DMPI -DESSL -D'POINTER=integer'" \
EX=$(EX) BINROOT=$(BINROOT) $(TYPE)
#================== IBM SP2 FFTW version ===============================
sp2-mpi-fftw: dpp
cp /usr/lpp/ppe.poe/include/mpif.h mpif.h
$(MAKE) FC=mpxlf FFLAGS="-c -NS2048 -qarch=pwr2 -qnosave" \
CPFLAGS="-D$(STRESS) -DMPI -D'POINTER=integer' -DFFTW
$(MAKE) LD="mpxlf -o" LDFLAGS="-lesslp2 -lfftw -lrfftw -L$(FFTW_LIBRARY)" \
FC=mpxlf FFLAGS="-c -O3 -NS2048 -qarch=pwr2 -qnosave" \
CPFLAGS="-D$(STRESS) -DMPI -D'POINTER=integer' -DFFTW -DESSL" \
EX=$(EX) BINROOT=$(BINROOT) $(TYPE)
#======== Sun Ultra-2 (serial) =======================================
sun-ultra: dpp
$(MAKE) LD="/opt/SUNWspro/bin/f90 -o" LDFLAGS="" \
FC=/opt/SUNWspro/bin/f90 \
FFLAGS="-c -xtarget=ultra2i -xcache=16/32/1:2048/64/1 -g " \
TIMER="" OBJ_SPME="" \
CPFLAGS="-D$(STRESS) -DSERIAL -D'POINTER=integer'" \
EX=$(EX) BINROOT=$(BINROOT) $(TYPE)
#========= Daresbury Beowulf (Absoft compiler) =======================
beowulf-absoft: dpp
cp /usr/local/lam-6.2/h/mpif.h mpif.h
$(MAKE) LD="/usr/bin/f90 -o" \
LDFLAGS="-L/home/kcm/mpich-absoft/mpich/lib/LINUX/ch_p4/ -lmpich" \
FC=/usr/bin/f90 FFLAGS="-c -O -B100" TIMER="" \
CPFLAGS="-D$(STRESS) -DMPI -P -D'POINTER=integer' \
-I/home/kcm/mpich-absoft/mpich/include" \
EX=$(EX) BINROOT=$(BINROOT) $(TYPE)
#=====================================================================
# Interpolation tables options
# Default code. Force tables interpolation in r-space 3pt interpolation
3pt: check $(OBJ_ALL) $(OBJ_RRR) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(TIMER) $(OBJ_SPME) \
$(OBJ_HKE)
$(LD) $(EXE) $(OBJ_ALL) $(OBJ_RRR) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(TIMER) \
$(LDFLAGS) $(LDLIBS) $(OBJ_SPME) $(OBJ_HKE)
# Force tables interpolation in r-space, 4pt interpolation
4pt: check $(OBJ_ALL) $(OBJ_4PT) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(TIMER) $(OBJ_SPME) \
$(OBJ_HKE)
$(LD) $(EXE) $(OBJ_ALL) $(OBJ_4PT) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(TIMER) \
$(LDFLAGS) $(LDLIBS) $(OBJ_SPME) $(OBJ_HKE)
# Force tables interpolation in r-squared
rsq: check $(OBJ_ALL) $(OBJ_RSQ) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(TIMER) $(OBJ_SPME) \
$(OBJ_HKE)
$(LD) $(EXE) $(OBJ_ALL) $(OBJ_RSQ) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(TIMER) \
$(LDFLAGS) $(LDLIBS) $(OBJ_SPME) $(OBJ_HKE)
3ptmp: check $(OBJ_ALL) $(OBJ_RRR) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(OBJ_MULTI) $(TIMER) $(OBJ_HKE)
$(LD) $(EXE) $(LDFLAGS) $(LDLIBS) $(OBJ_ALL) $(OBJ_RRR) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(OBJ_MULTI) $(TIMER) $(OBJ_HKE)
# Force tables interpolation in r-space, 4pt interpolation
4ptmp: check $(OBJ_ALL) $(OBJ_4PT) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(OBJ_MULTI) $(TIMER) $(OBJ_SPME) $(OBJ_HKE)
$(LD) $(EXE) $(OBJ_ALL) $(OBJ_4PT) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(OBJ_MULTI) $(TIMER) \
$(LDFLAGS) $(LDLIBS) $(OBJ_SPME) $(OBJ_HKE)
# Force tables interpolation in r-squared
rsqmp: check $(OBJ_ALL) $(OBJ_RSQ) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(OBJ_MULTI) $(TIMER) $(OBJ_SPME) $(OBJ_HKE)
$(LD) $(EXE) $(OBJ_ALL) $(OBJ_RSQ) $(OBJ_NEU) $(OBJ_RIG) $(OBJ_EXT) $(OBJ_MULTI) $(TIMER) \
$(LDFLAGS) $(LDLIBS) $(OBJ_SPME) $(OBJ_HKE)
#=====================================================================
# Check that a machine has been specified
check:
@if test $(FC) = "undefined";\
then echo "You must specify a target machine!"; \
exit 99;\
fi
#=====================================================================
# Clean up the source directory
clean:
rm -f $(OBJ_ALL) $(OBJ_RRR) $(OBJ_EXT) $(OBJ_NEU) $(OBJ_HKE) \
$(OBJ_RIG) $(TIMER) $(OBJ_SPME) $(OBJ_4PT) $(OBJ_RSQ) $(OBJ_MULTI) \
*.tmp.f mpif.h
$(FILES):
make links1
links1:
@for file in ${FILES} ; do \
echo linking to $$file ;\
rm -f $$file ;\
ln -s ../source/$$file $$file ;\
done
#=====================================================================
# Compile preprocessor code
dpp: dpp.c
$(CC) dpp.c -o dpp
#=====================================================================
# Declare dependencies : c preprocess all .f files
.f.o:
$(DPP) $(CPFLAGS) $*.f > $*.tmp.f
$(FC) $(FFLAGS) $*.tmp.f
mv $*.tmp.o $*.o
.c.o:
$(CC) -c $*.c
#=====================================================================
# Export
tar :
tar -cf dlmulti.tar $(F_ALL) $(F_RRR) $(F_4PT) $(F_RSQ) $(F_NEU) $(F_RIG) $(F_EXT) $(F_MULTI) $(F_SPME) $(F_HKE) comms.inc dl_params.inc etime.c dpp.c Makefile README
gzip dlmulti.tar
#=====================================================================
# Concatenation
listing :
cat $(F_ALL) $(F_RRR) $(F_HKE) $(F_NEU) $(F_RIG) $(F_EXT) $(F_MULTI) $(F_SPME) > all/f.f
#=====================================================================
# Declare dependency on parameters file
$(OBJ_ALL): dl_params.inc
$(OBJ_RRR): dl_params.inc
$(OBJ_4PT): dl_params.inc
$(OBJ_RSQ): dl_params.inc
$(OBJ_NEU): dl_params.inc
$(OBJ_RIG): dl_params.inc
$(OBJ_EXT): dl_params.inc
$(OBJ_SPME): dl_params.inc
$(OBJ_HKE): dl_params.inc
W Smith
2003-05-12