Merge branch 'devel' into AFM

[unres.git] / source / unres / src_MD-M / Makefile

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
index ef1a719..35c2a1f 100644 (file)
--- a/source/unres/src_MD-M/Makefile
+++ b/source/unres/src_MD-M/Makefile
@@ -11,7 +11,7 @@ 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
+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
@@ -27,25 +27,25 @@ all: GAB
 
 .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 ssMD.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:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
        -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
@@ -69,30 +69,29 @@ E0LL2Y: ${object} ../../lib/xdrf_em64/libxdrf.a
 ../../lib/xdrf_em64/libxdrf.a:
        cd ../../lib/xdrf_em64 && make
 
+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
@@ -115,9 +114,6 @@ 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 +123,29 @@ 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