-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
#
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
+#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
PP = /lib/cpp -P
-all: unres
+all: GAB
.SUFFIXES: .F
.F.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
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
+ -DSCCORPDB
+GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_GAB_czyt.exe
+GAB: ${object} ../../lib/xdrf_em64/libxdrf.a
+ 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}
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
+ -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: ${object} ../../lib/xdrf_em64/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+../../lib/xdrf_em64/libxdrf.a:
+ cd ../../lib/xdrf_em64 && make
clean:
--- /dev/null
+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} ${FFLAGS2} eigen.f
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 3 3492
+C 2 3 3497
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.3 build 3492'
- write(iout,*)'compiled Tue Mar 18 08:13:10 2014'
- write(iout,*)'compiled by adasko@piasek4'
+ write(iout,*)'Version 2.3 build 3497'
+ write(iout,*)'compiled Tue Jun 17 13:16:59 2014'
+ write(iout,*)'compiled by czarek@piasek3'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-58-generic '
+ write(iout,*)'OS release: 3.2.0-59-generic '
write(iout,*)'OS version:',
- & ' #88-Ubuntu SMP Tue Dec 3 17:37:58 UTC 2013 '
+ & ' #90-Ubuntu SMP Tue Jan 7 22:43:51 UTC 2014 '
write(iout,*)'flags:'
- write(iout,*)'CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\'
- write(iout,*)' -DPGI -DSPLITELE -DISNAN -DAMD64 \\'
- write(iout,*)' -DPROCOR -DLANG0 \\'
- write(iout,*)' -DSCCORPDB '
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
write(iout,*)'OPT = -g -CB'
write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include'
write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
- write(iout,*)'BIN = ../../../bin/unres/MD-M/unres_Tc_procor_n...'
write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
write(iout,*)'ARCH = LINUX'
write(iout,*)'PP = /lib/cpp -P'
write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
+ write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...'
+ write(iout,*)'GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_...'
+ write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...'
+ write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifo...'
write(iout,*)'++++ End of compile info ++++'
return
end
& ', exponents are ',expon,2*expon
goto (10,20,30,30,40) ipot
C----------------------- LJ potential ---------------------------------
- 10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ 10 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
& (sigma0(i),i=1,ntyp)
if (lprint) then
write (iout,'(/a/)') 'Parameters of the LJ potential:'
endif
goto 50
C----------------------- LJK potential --------------------------------
- 20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ 20 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
& (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
if (lprint) then
write (iout,'(/a/)') 'Parameters of the LJK potential:'
goto 50
C---------------------- GB or BP potential -----------------------------
30 do i=1,ntyp
- read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+ read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp)
enddo
- read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
- read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
- read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
- read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp)
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
endif
goto 50
C--------------------- GBV potential -----------------------------------
- 40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ 40 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
& (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
& (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
if (lprint) then
projects / unres.git / commitdiff