X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMakefile;h=f83b04ca2190d65e52cff3e3cef19ef28300a999;hb=dc7deba07f8e1f5bc5eb8e6e2fb433c3636c7782;hp=dea19ecc52ca37211533bf4dea64c9e3a798ac82;hpb=e3a9e82f4769b262c53a0b3d0aa297880600d179;p=unres.git

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
index dea19ec..f83b04c 100644
--- a/source/unres/src_MD-M/Makefile
+++ b/source/unres/src_MD-M/Makefile
@@ -1,33 +1,28 @@
-#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
-
-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
-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
+#source /opt/pgi/linux86-64/13.7/mpi.csh
+###################################################################
+
+
+FC= mpif90
+OPT =  -Minfo
+
+FFLAGS = -c ${OPT} 
+FFLAGS1 = -c  -g 
+FFLAGS2 = -c  -g -O0 
+FFLAGSE = -c  -fast -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -Minfo
+
+
+LIBS = xdrf/libxdrf.a
 
 ARCH = LINUX
 PP = /lib/cpp -P
 
 
-all: GAB
+all: no_option
+	@echo "give optin GAB 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 \
@@ -35,64 +30,43 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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 \
+        MP.o compare_s1.o prng_32.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 ssMD.o
+        q_measure.o gnmr1.o test.o ssMD.o isnan.o permut.o together.o
+
+no_option:
 
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
-	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
-        -DSCCORPDB
-GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_GAB.exe
-GAB: ${object} ../../lib/xdrf_em64/libxdrf.a
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres_pgf90_mpi_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
 	cc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f
 	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_E0LL2Y.exe
-E0LL2Y: ${object} ../../lib/xdrf_em64/libxdrf.a
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_pgf90_mpi_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}
 
-../../lib/xdrf_em64/libxdrf.a:
-	cd ../../lib/xdrf_em64 && make
+xdrf/libxdrf.a:
+	cd xdrf && make
 
 
 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
-
-ran.o: ran.f
-	${FC} ${FFLAGS} ${CPPFLAGS} ran.f
-
-together.o: together.F
-	${FC} ${FFLAGS} ${CPPFLAGS} together.F
+	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
 
 test.o: test.F
 	${FC} ${FFLAGS} ${CPPFLAGS} test.F
@@ -115,9 +89,6 @@ 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
         
@@ -127,20 +98,33 @@ 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
+
+isnan.o: isnan.f
+	${FC} -Kieee -c isnan.f
+