From 9f3c710ceb44df5f009b28ea60ae3f70a810d43f Mon Sep 17 00:00:00 2001
From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sat, 6 Jun 2020 23:43:01 +0200
Subject: [PATCH] DFA parallel correction

---
 source/unres/src-HCD-5D/Makefile               |    2 +-
 source/unres/src-HCD-5D/Makefile_MPICH_ifort   |  120 +++++++++++++++++-------
 source/unres/src-HCD-5D/energy_p_new_barrier.F |    8 +-
 3 files changed, 91 insertions(+), 39 deletions(-)

diff --git a/source/unres/src-HCD-5D/Makefile b/source/unres/src-HCD-5D/Makefile
index 2124a4e..8453cdd 120000
--- a/source/unres/src-HCD-5D/Makefile
+++ b/source/unres/src-HCD-5D/Makefile
@@ -1 +1 @@
-Makefile_MPICH_ifort-tryton
\ No newline at end of file
+Makefile_MPICH_ifort
\ No newline at end of file
diff --git a/source/unres/src-HCD-5D/Makefile_MPICH_ifort b/source/unres/src-HCD-5D/Makefile_MPICH_ifort
index 4818bc7..8f00b68 100644
--- a/source/unres/src-HCD-5D/Makefile_MPICH_ifort
+++ b/source/unres/src-HCD-5D/Makefile_MPICH_ifort
@@ -1,27 +1,28 @@
 ###################################################################
-#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+#INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
 
+FC = mpif90 -fc=ifort
 
-FC= ifort
+OPT =  -O3 -ip -mcmodel=medium -shared-intel
+#OPT =  -g -CA -CB -mcmodel=medium -shared-intel
 
-OPT =  -O3 -ip 
-#OPT =  -g -CA -CB
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c  -g -CA -CB -mcmodel=medium -shared-intel
+#FFLAGS1 = ${FFLAGS}
+FFLAGS2 = -c  -g -O0 -mcmodel=medium -shared-intel
+FFLAGSE = -c  -O3 -ipo -mcmodel=medium -shared-intel
+#FFLAGSE = ${FFLAGS}
 
-FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
-FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include 
-FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include  
-FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL_DIR)/include
-FFLAGSE = ${FFLAGS}
 
-
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
+#LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a
+LIBS = -lmpi xdrf/libxdrf.a
+#/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
 
 ARCH = LINUX
 PP = /lib/cpp -P
 
-
 all: no_option
-	@echo "Specify force field: GAB, 4P or E0LL2Y"
+	@echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
 
 .SUFFIXES: .F
 .F.o:
@@ -30,65 +31,107 @@ all: no_option
 
 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 \
+        pinorm.o randgens.o rescode.o intcor.o timing.o misc.o \
+        cart2intgrad.o checkder_p.o contact_cp.o econstr_local.o econstr_qlike.o \
+	econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o make_xx_list.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 \
-        mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
+        cored.o rmdd.o geomout.o readpdb-mult.o int_from_cart.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 \
         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 \
-        sc_move.o local_move.o \
+        banach.o rmsd.o rmscalc.o elecont.o dihed_cons.o \
+        sc_move.o local_move.o djacob.o \
         intcartderiv.o lagrangian_lesyng.o\
+	chain_symmetry.o permut.o seq2chains.o iperm.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 mygauss.o ssMD.o
+
+object_lbfgs = inform.o iounit.o keys.o linmin.o math.o minima.o scales.o output.o lbfgs.o search.o optsave_dum.o
 
 no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = /users/adam/bin/unres/MD/unres-mult-symetr_KCC_ifort_MPICH_GAB.exe
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
+GAB: BIN = ~/bin/unres_ifort_MPICH-tryton-HCD.exe
 GAB: ${object} xdrf/libxdrf.a
-	cc -o compinfo compinfo.c
+	gcc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f
 	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = /users/adam/bin/unres-mult-symetr_KCC_ifort_MPICH_4P.exe
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
+4P: BIN = ~/bin/unres_ifort_MPICH-tryton-HCD.exe
 4P: ${object} xdrf/libxdrf.a
-	cc -o compinfo compinfo.c
+	gcc -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 = /users/adam/bin/unres-mult-symetr_KCC_ifort_MPICH_E0LL2Y.exe
+	-DSPLITELE -DLANG0 -DFOURBODY
+E0LL2Y: BIN = ~/bin/unres_ifort_MPICH-tryton-HCD.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
-	cc -o compinfo compinfo.c
+	gcc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f
 	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
+E0LL2Y_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DFOURBODY -DDFA
+E0LL2Y_DFA: BIN = ~/bin/unres_ifort_MPICH-tryton-HCD-DFA.exe
+E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS}  -o ${BIN}
+
 NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-	-DSPLITELE -DLANG0 -DNEWCORR
-NEWCORR: BIN = /users/adam/bin/unres-mult-symetr_KCC_ifort_MPICH_E0LL2Y-NEWCORR.exe
+	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
+NEWCORR: BIN = ~/bin/unres_ifort_MPICH-tryton-HCD.exe
 NEWCORR: ${object} xdrf/libxdrf.a
-	cc -o compinfo compinfo.c
+	gcc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f
-	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+	${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
+NEWCORR5D: BIN = ~/bin/unres_ifort_MPICH-tryton-HCD5.exe
+NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
+#${FC} ${OPT} ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o cinfo.o ${LIBS} -Wl,-M -o ${BIN}
+
+NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING
+NEWCORR_DFA: BIN = ~/bin/unres_ifort_MPICH-tryton-HCD-DFA.exe
+NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
+
+NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS -DDFA #-DMYGAUSS #-DTIMING
+NEWCORR5D_DFA: BIN = unres_ifort_MPICH-tryton-HCD5-DFA.exe
+NEWCORR5D_DFA: ${object_lbfgs} ${object} dfa.o fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o dfa.o kinetic_CASC.o cinfo.o ${LIBS}  -o ${BIN}
 
 xdrf/libxdrf.a:
 	cd xdrf && make
 
 
 clean:
-	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+	/bin/rm -f *.o *.mod && /bin/rm -f compinfo && cd xdrf && make clean
 
 test.o: test.F
 	${FC} ${FFLAGS} ${CPPFLAGS} test.F
@@ -96,6 +139,9 @@ test.o: test.F
 chainbuild.o: chainbuild.F
 	${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
 
+djacob.o: djacob.f
+	${FC} ${FFLAGS2} djacob.f
+
 matmult.o: matmult.f
 	${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
 
@@ -111,6 +157,9 @@ cartder.o : cartder.F
 readpdb.o : readpdb.F
 	${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
 
+readpdb-mult.o : readpdb-mult.F
+	${FC} ${FFLAGS2} ${CPPFLAGS} readpdb-mult.F
+
 sumsld.o : sumsld.f
 	${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
         
@@ -144,5 +193,8 @@ add.o : add.f
 eigen.o : eigen.f
 	${FC} ${FFLAGS2} eigen.f
 
+dfa.o: dfa.F
+	${FC} ${FFLAGS}  ${CPPFLAGS} dfa.F
+
 proc_proc.o: proc_proc.c
 	${CC} ${CFLAGS} proc_proc.c
diff --git a/source/unres/src-HCD-5D/energy_p_new_barrier.F b/source/unres/src-HCD-5D/energy_p_new_barrier.F
index 2c701ca..0701f52 100644
--- a/source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F
@@ -103,10 +103,10 @@ C FG slaves receive the WEIGHTS array
           wliptran=weights(22)
           wtube=weights(25)
           wsaxs=weights(26)
-          wdfa_dist=weights_(28)
-          wdfa_tor=weights_(29)
-          wdfa_nei=weights_(30)
-          wdfa_beta=weights_(31)
+          wdfa_dist=weights(28)
+          wdfa_tor=weights(29)
+          wdfa_nei=weights(30)
+          wdfa_beta=weights(31)
         endif
         time_Bcast=time_Bcast+MPI_Wtime()-time00
         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
-- 
1.7.9.5