By Adam March 18, 2014

diff --git a/bin/unres/MD/unres_mchain-ifort_MPICH_GAB.exe b/bin/unres/MD/unres_mchain-ifort_MPICH_GAB.exe
index be4781a..01c32bb 100755 (executable)
Binary files a/bin/unres/MD/unres_mchain-ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_mchain-ifort_MPICH_GAB.exe differ

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
deleted file mode 100644 (file)
index ef18714d6b758791bf15eecc471d9c8b274413f1..0000000000000000000000000000000000000000
--- a/source/unres/src_MD-M/Makefile
+++ /dev/null
@@ -1,143 +0,0 @@
-CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \
-           -DPGI -DSPLITELE -DISNAN -DAMD64 \
-           -DPROCOR -DLANG0 \
-           -DSCCORPDB  
-#          -DCRYST_BOND -DCRYST_THETA -DCRYST_SC 
-#      -DSCCORPDB 
-## -DPROCOR
-## -DMOMENT
-#-DCO_BIAS
-#-DCRYST_TOR
-#-DDEBUG
-
-#INSTALL_DIR = /usr/local/mpich-1.2.0
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#
-#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
-FC= ifort
-
-#OPT =  -O3 -ip -w
-OPT = -g -CB
-#OPT = -g
-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
-FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
-
-BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
-#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a
-#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a
-LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a -g -d2 -CA -CB
-
-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_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 \
-        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 \
-        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
-
-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 ${BIN}
-#${FC} ${OPT} -Wl,-M ${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
-
-permut.o : permut.F
-       ${FC} ${FFLAGS2} ${CPPFLAGS} permut.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
-
-add.o: add.f
-       ${FC} ${FFLAGS2} add.f
-
-blas.o: blas.f
-       ${FC} ${FFLAGS2} blas.f
-
-eigen.o: eigen.f
-       ${FC} ${FFLAGS2} eigen.f

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
new file mode 120000 (symlink)
index 0000000000000000000000000000000000000000..8453cddeb7b08caf0a886e4bb11a3abc3a14980c
--- /dev/null
+++ b/source/unres/src_MD-M/Makefile
@@ -0,0 +1 @@
+Makefile_MPICH_ifort
\ No newline at end of file

diff --git a/source/unres/src_MD-M/Makefile_MPICH_ifort b/source/unres/src_MD-M/Makefile_MPICH_ifort
index 5ee0d4f..0111202 100644 (file)
--- a/source/unres/src_MD-M/Makefile_MPICH_ifort
+++ b/source/unres/src_MD-M/Makefile_MPICH_ifort
@@ -34,7 +34,7 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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 \
+        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\
@@ -51,6 +51,15 @@ GAB: ${object} xdrf/libxdrf.a
        ${FC} ${FFLAGS} cinfo.f
        ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
+GABT: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+       -DSPLITELE -DLANG0 -DNEWCORR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GABT: BIN = ../../../bin/unres/MD/unres_mchain-ifort_MPICH_GAB-NEWC.exe
+GABT: ${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_mchain_ifort_MPICH_E0LL2Y.exe
@@ -60,6 +69,15 @@ E0LL2Y: ${object} xdrf/libxdrf.a
        ${FC} ${FFLAGS} cinfo.f
        ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
+E0LL2YT: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+       -DSPLITELE -DLANG0 -DNEWCORR
+E0LL2YT: BIN = ../../../bin/unres/MD/unres_mchain_ifort_MPICH_E0LL2Y-NEWC.exe
+E0LL2YT: ${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
 

diff --git a/source/unres/src_MD_DFA/Makefile_MPICH_ifort b/source/unres/src_MD_DFA/Makefile_MPICH_ifort
index 4505541..481e90d 100644 (file)
--- a/source/unres/src_MD_DFA/Makefile_MPICH_ifort
+++ b/source/unres/src_MD_DFA/Makefile_MPICH_ifort
@@ -39,11 +39,11 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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
+        q_measure.o gnmr1.o test.o dfa.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: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB-DFA.exe
 GAB: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -52,7 +52,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-DFA.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort
index 1d4a159..a86aeff 100644 (file)
--- a/source/wham/src/Makefile_MPICH_ifort
+++ b/source/wham/src/Makefile_MPICH_ifort
@@ -1,8 +1,8 @@
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
 BIN = ../../../bin/wham
 FC= ifort
-OPT = -mcmodel=medium -O3 -ip -w
-#OPT = -mcmodel=medium -g -CB
+#OPT = -mcmodel=medium -O3 -ip -w
+OPT = -mcmodel=medium -g -CB
 FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
 LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a