New files added

diff --git a/bin/unres/MD/unres_gfortran_single_E0LL2Y.exe b/bin/unres/MD/unres_gfortran_single_E0LL2Y.exe
new file mode 100755 (executable)
index 0000000..4e086ce
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diff --git a/bin/unres/MD/unres_gfortran_single_GAB.exe b/bin/unres/MD/unres_gfortran_single_GAB.exe
new file mode 100755 (executable)
index 0000000..2999c52
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diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
new file mode 100755 (executable)
index 0000000..ba5a1a7
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diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
new file mode 100755 (executable)
index 0000000..f772e87
Binary files /dev/null and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ

diff --git a/bin/unres/MD/unres_ifort_single_E0LL2Y.exe b/bin/unres/MD/unres_ifort_single_E0LL2Y.exe
new file mode 100755 (executable)
index 0000000..10f5546
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diff --git a/bin/unres/MD/unres_ifort_single_GAB.exe b/bin/unres/MD/unres_ifort_single_GAB.exe
new file mode 100755 (executable)
index 0000000..c6c4e8c
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diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort
new file mode 100644 (file)
index 0000000..e33762c
--- /dev/null
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@ -0,0 +1,135 @@
+#-DCRYST_TOR
+# -DPROCOR
+#           -DTSCSC
+#-DTIMING \
+# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC 
+# -DMOMENT
+#-DPARVEC 
+#-DPARINT -DPARINTDER  
+
+#INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/
+#INSTALL_DIR = /users/local/mpich2-1.3.1/
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+#INSTALL_DIR = /users/software/mpich2.x86_64/
+
+
+FC= ifort
+
+OPT =  -O3 -ip -w 
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
+FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include 
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include  
+FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
+
+
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
+
+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.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 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_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
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_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 \
+       -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_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}
+
+xdrf/libxdrf.a:
+       cd xdrf && make
+
+
+clean:
+       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+
+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_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
+
+MD_A-MTS.o : MD_A-MTS.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
+
+blas.o : blas.f
+       ${FC} ${FFLAGS1} blas.f
+
+add.o : add.f
+       ${FC} ${FFLAGS1} add.f
+
+eigen.o : eigen.f
+       ${FC} ${FFLAGS2} eigen.f
+
+proc_proc.o: proc_proc.c
+       ${CC} ${CFLAGS} proc_proc.c

diff --git a/source/unres/src_MD/Makefile_single_ifort b/source/unres/src_MD/Makefile_single_ifort
new file mode 100644 (file)
index 0000000..bc66bba
--- /dev/null
+++ b/source/unres/src_MD/Makefile_single_ifort
@@ -0,0 +1,127 @@
+FC = ifort
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -w -g -d2 -CA -CB -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
+
+CC = cc
+
+CFLAGS = -DLINUX -DPGI -c
+
+OPT =  -O3 -ip -w
+
+# -Mvect <---slows down
+#        -Minline=name:matmat2 <---false convergence
+
+LIBS = -Lxdrf -lxdrf
+#-DMOMENT
+#-DCO_BIAS
+#-DCRYST_TOR
+#-DDEBUG
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+all: 
+       @echo "Specify force field: GAB or E0LL2Y"
+
+.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.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 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_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
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \
+       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres_ifort_single_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 \
+       -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_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}
+
+xdrf/libxdrf.a:
+       cd xdrf && make
+
+clean:
+       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+
+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_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
+
+MD_A-MTS.o : MD_A-MTS.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
+
+blas.o : blas.f
+       ${FC} ${FFLAGS1} blas.f
+
+add.o : add.f
+       ${FC} ${FFLAGS1} add.f
+
+eigen.o : eigen.f
+       ${FC} ${FFLAGS2} eigen.f
+
+proc_proc.o: proc_proc.c
+       ${CC} ${CFLAGS} proc_proc.c