X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMakefile_MPICH_ifort;h=a3de06b0e10176941b118658ebd774c1b0854521;hb=4510e7a28accbbc6f70a49b69e5e01f43b1068a9;hp=d763388c96ecdfe672b6554ea4e57056f4e0cc75;hpb=b847bacd7f528a68d640b3d58d4f5b9ce3c6ede2;p=unres.git

diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort
index d763388..a3de06b 100644
--- a/source/unres/src_MD/Makefile_MPICH_ifort
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@ -1,5 +1,6 @@
 ###################################################################
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+#INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
 
 
 FC= ifort
@@ -8,18 +9,21 @@ OPT =  -O3 -ip
 
 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
 FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include 
-FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include  
+FFLAGS2 = -c  -O3  -I$(INSTALL_DIR)/include  
 FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL_DIR)/include
+#FFLAGS = ${FFLAGS1}
+#FFLAGSE = ${FFLAGS1}
 
-
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
+# -lmpl necessary in mpich
+#LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl -CB
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -CB
 
 ARCH = LINUX
 PP = /lib/cpp -P
 
 
 all: no_option
-	@echo "give optin GAB or E0LL2Y"
+	@echo "Specify force field: GAB, 4P or E0LL2Y"
 
 .SUFFIXES: .F
 .F.o:
@@ -34,34 +38,73 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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 \
-        MP.o compare_s1.o prng.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 test.o dfa.o ssMD.o
+        q_measure.o gnmr1.o test.o ssMD.o
 
 no_option:
 
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB.exe
+GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_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 \
+4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+4P: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_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}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
+#E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-202.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}
 
+GAB-DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DDFA
+GAB-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_GAB-DFA.exe
+GAB-DFA: ${object} dfa.o xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS}  -o ${BIN}
+
+4P-DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DDFA
+4P-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_4P-DFA.exe
+4P-DFA: ${object} dfa.o xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS}  -o ${BIN}
+
+E0LL2Y-DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DDFA
+#E0LL2Y-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe
+E0LL2Y-DFA: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-DFA.exe
+E0LL2Y-DFA: ${object} dfa.o xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS}  -o ${BIN}
+
+
 xdrf/libxdrf.a:
 	cd xdrf && make
 
@@ -91,13 +134,13 @@ readpdb.o : readpdb.F
 	${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
 
 sumsld.o : sumsld.f
-	${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+	${FC} ${FFLAGS2} ${CPPFLAGS} -vec-report2   sumsld.f
         
 cored.o : cored.f
-	${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
+	${FC} ${FFLAGS2} ${CPPFLAGS} cored.f
  
 rmdd.o : rmdd.f
-	${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+	${FC} ${FFLAGS2} ${CPPFLAGS} rmdd.f
 
 energy_p_new_barrier.o : energy_p_new_barrier.F
 	${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F