Merge branch 'lipid' of mmka.chem.univ.gda.pl:unres into lipid

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

diff --git a/source/unres/src_MD-M-newcorr/Makefile-biosim b/source/unres/src_MD-M-newcorr/Makefile-biosim
new file mode 100644 (file)
index 0000000..e8de82a
--- /dev/null
+++ b/source/unres/src_MD-M-newcorr/Makefile-biosim
@@ -0,0 +1,127 @@
+#CPPFLAGS =  -WF,-DOLD_GINV \
+            -WF,-DUNRES -WF,-DMP -WF,-DMPI \
+            -WF,-DSPLITELE -WF,-DISNAN \
+            -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR
+#
+INSTALL_DIR = /opt/mpich-pgi
+CC = cc
+FC=mpif90
+PGI=/opt/pgi
+#OPT =  -fast -pc 64 -tp p6  \
+#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3
+OPT =  -fast 
+
+OPT1 = -fast
+#OPT = -C -g
+#OPT1 = -C -g
+
+# -Mvect <---slows down
+#        -Minline=name:matmat2 <---false convergence
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
+FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include
+FFLAGSE = ${FFLAGS}
+FFLAGS2 = ${FFLAGS}
+
+BIN = /home/aliwo/UNRES/MD/bin/unres_MD_Tc-new-fg.exe
+LIBS = ../src_Tc_cache/xdrf_new/libxdrf.a
+#LIBS=-lmpichfsup
+CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DPROCOR -DOLD_GINV -DLANG0
+CFLAGS = -DLINUX -DPGI -c
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+       ${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.o gradient_p.o minimize_p.o sumsld.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.o \
+        test.o banach.o distfit.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.o moments.o int_to_cart.o \
+        surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \
+        q_measure.o gnmr1.o
+
+unres: ${object} proc_proc.o
+       cc -o compinfo compinfo.c 
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} proc_proc.o 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
+
+ran.o: ran.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} ran.f
+
+together.o: together.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} together.F
+
+test.o: test.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} test.F
+
+chainbuild.o: chainbuild.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.f
+       ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f
+
+sumsld.o : sumsld.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+        
+cored.o : cored.f
+       ${FC} ${FFLAGS1} ${CPPFLAGS} 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
+
+lagrangian_lesyng.o : lagrangian_lesyng.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
+
+proc_proc.o: proc_proc.c
+       ${CC} ${CFLAGS} proc_proc.c