X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMakefile;h=0875ee5976fd19e15e78336621f342f7e7ea5c7d;hb=cc8bbed784599574de0b4dc917e99ff438a6c6d5;hp=ef18714d6b758791bf15eecc471d9c8b274413f1;hpb=dea2e7e9c8a159fba253863186d91d90930f17c6;p=unres.git

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
index ef18714..0875ee5 100644
--- a/source/unres/src_MD-M/Makefile
+++ b/source/unres/src_MD-M/Makefile
@@ -1,95 +1,84 @@
-CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \
-           -DPGI -DSPLITELE -DISNAN -DAMD64 \
-           -DPROCOR -DLANG0 \
-           -DSCCORPDB 	
-#          -DCRYST_BOND -DCRYST_THETA -DCRYST_SC 
-# 	-DSCCORPDB 
-## -DPROCOR
-## -DMOMENT
-#-DCO_BIAS
-#-DCRYST_TOR
-#-DDEBUG
-
-#INSTALL_DIR = /usr/local/mpich-1.2.0
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#
-#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
-FC= ifort
-
-#OPT =  -O3 -ip -w
-OPT = -g -CB
-#OPT = -g
-CFLAGS = -DSGI -c
-
+FC = ifort
 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
-FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
 FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
 
-BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
-#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a
-#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a
-LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a -g -d2 -CA -CB
+CC = cc
+
+CFLAGS = -DLINUX -DPGI -c
+
+OPT =  -O3 -ip -w
+
+# -Mvect <---slows down
+#        -Minline=name:matmat2 <---false convergence
+
+LIBS = -Lxdrf -lxdrf
+#-DMOMENT
+#-DCO_BIAS
+#-DCRYST_TOR
+#-DDEBUG
 
 ARCH = LINUX
 PP = /lib/cpp -P
 
-
-all: unres
+all: 
+	@echo "Specify force field: GAB, 4P or E0LL2Y"
 
 .SUFFIXES: .F
 .F.o:
-	${FC} ${FFLAGS}  ${CPPFLAGS} $*.F
-
+	${FC} ${FFLAGS} ${CPPFLAGS} $*.F
 
 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
         matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
         pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
         cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
 	energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
-        cored.o rmdd.o geomout.o readpdb.o permut.o regularize.o thread.o fitsq.o mcm.o \
+        cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
         mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
-        eigen.o blas.o add.o entmcm.o minim_mcmf.o \
-        together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
-        indexx.o MP.o compare_s1.o prng_32.o \
-        test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \
+        eigen.o blas.o add.o entmcm.o \
+        MP.o compare_s1.o \
+        banach.o rmsd.o elecont.o dihed_cons.o \
         sc_move.o local_move.o \
         intcartderiv.o lagrangian_lesyng.o\
 	stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
-        surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
-	q_measure.o gnmr1.o
+        surfatom.o sort.o muca_md.o rattle.o gauss.o energy_split-sep.o \
+        q_measure.o gnmr1.o test.o ssMD.o permut.o distfit.o checkvar.o
+
+no_option:
 
-unres: ${object} proc_proc.o
-	cc -o compinfo compinfo.c 
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f
-	${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS}  -o ${BIN}
-#${FC} ${OPT} -Wl,-M ${object} proc_proc.o cinfo.o ${LIBS}  -o ${BIN}
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
+4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+4P: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_4P.exe
+4P: ${object} xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
-clean:
-	/bin/rm *.o
-
-newconf.o: newconf.f
-	${FC} ${FFLAGS} ${CPPFLAGS} newconf.f
-
-bank.o: bank.F
-	${FC} ${FFLAGS} ${CPPFLAGS} bank.F
-
-diff12.o: diff12.f
-	${FC} ${FFLAGS} ${CPPFLAGS} diff12.f
-
-csa.o: csa.f
-	${FC} ${FFLAGS} ${CPPFLAGS} csa.f
-
-shift.o: shift.F
-	${FC} ${FFLAGS} ${CPPFLAGS} shift.F
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+	-DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
-ran.o: ran.f
-	${FC} ${FFLAGS} ${CPPFLAGS} ran.f
+xdrf/libxdrf.a:
+	cd xdrf && make
 
-together.o: together.F
-	${FC} ${FFLAGS} ${CPPFLAGS} together.F
+clean:
+	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
 
 test.o: test.F
 	${FC} ${FFLAGS} ${CPPFLAGS} test.F
@@ -112,9 +101,6 @@ cartder.o : cartder.F
 readpdb.o : readpdb.F
 	${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
 
-permut.o : permut.F
-	${FC} ${FFLAGS2} ${CPPFLAGS} permut.F
-
 sumsld.o : sumsld.f
 	${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
         
@@ -124,20 +110,29 @@ cored.o : cored.f
 rmdd.o : rmdd.f
 	${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
 
-energy_p_new.o : energy_p_new.F
-	${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F
+energy_p_new_barrier.o : energy_p_new_barrier.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
 
 lagrangian_lesyng.o : lagrangian_lesyng.F
 	${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
 
-proc_proc.o: proc_proc.c
-	${CC} ${CFLAGS} proc_proc.c
+MD_A-MTS.o : MD_A-MTS.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
 
-add.o: add.f
-	${FC} ${FFLAGS2} add.f
+blas.o : blas.f
+	${FC} ${FFLAGS1} blas.f
 
-blas.o: blas.f
-	${FC} ${FFLAGS2} blas.f
+add.o : add.f
+	${FC} ${FFLAGS1} add.f
 
-eigen.o: eigen.f
+eigen.o : eigen.f
 	${FC} ${FFLAGS2} eigen.f
+
+proc_proc.o: proc_proc.c
+	${CC} ${CFLAGS} proc_proc.c