+++ /dev/null
-CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DMP -DMPI -DPGI -DISNAN \
- -DSPLITELE -DAMD64 -DLANG0
-# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-#-DCRYST_TOR
-# -DPROCOR
-# -DTSCSC
-#-DTIMING \
-# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-# -DMOMENT
-#-DPARVEC
-#-DPARINT -DPARINTDER
-
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-
-
-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$(INSTALL_DIR)/include
-
-
-BIN = ../bin/unres_Tc_procor_new_em64_nh_hremd_92110.exe
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -lpthread
-
-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 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}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-
-clean:
- /bin/rm *.o *.il
-
-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_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
+++ /dev/null
-CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DMP -DMPI -DPGI -DISNAN \
- -DSPLITELE -DAMD64 -DLANG0 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-#-DCRYST_TOR
-# -DPROCOR
-# -DTSCSC
-#-DTIMING \
-# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-# -DMOMENT
-#-DPARVEC
-#-DPARINT -DPARINTDER
-
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-
-
-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$(INSTALL_DIR)/include
-
-
-BIN = ../bin/unres_Tc_procor_old_em64_nh_hremd_92110.exe
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -lpthread
-
-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 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}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-
-clean:
- /bin/rm *.o *.il
-
-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_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
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 ssMD.o
GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \
-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 1 79
+C 3 1 92
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 3.1 build 79'
- write(iout,*)'compiled Sun Feb 17 14:00:16 2013'
+ write(iout,*)'Version 3.1 build 92'
+ write(iout,*)'compiled Mon Feb 18 04:11:12 2013'
write(iout,*)'compiled by czarek@piasek3'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.32-42-generic '
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,' ss'
ELSE
ind=ind+1
itypj=itype(j)
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
- read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),nlor_sccor(i,j)
+ read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
+ & nlor_sccor(i,j)
v0ijsccor=0.0d0
si=-1.0d0
write (iout,'(20i4)') (iss(i),i=1,ns)
if (dyn_ss) then
write(iout,*)"Running with dynamic disulfide-bond formation"
- do i=nss+1,nhpb
- ihpb(i-nss)=ihpb(i)
- jhpb(i-nss)=jhpb(i)
- forcon(i-nss)=forcon(i)
- dhpb(i-nss)=dhpb(i)
- enddo
- nhpb=nhpb-nss
- nss=0
- call hpb_partition
- do i=1,ns
- dyn_ss_mask(iss(i))=.true.
- enddo
else
write (iout,'(/a/)') 'Pre-formed links are:'
do i=1,nss
i2=jhpb(i)-nres
it1=itype(i1)
it2=itype(i2)
- if (me.eq.king.or..not.out1file)
- & write (iout,'(2a,i3,3a,i3,a,3f10.3)')
+ write (iout,'(2a,i3,3a,i3,a,3f10.3)')
& restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
& ebr,forcon(i)
enddo
write (iout,'(a)')
endif
endif
+ if (ns.gt.0.and.dyn_ss) then
+ do i=nss+1,nhpb
+ ihpb(i-nss)=ihpb(i)
+ jhpb(i-nss)=jhpb(i)
+ forcon(i-nss)=forcon(i)
+ dhpb(i-nss)=dhpb(i)
+ enddo
+ nhpb=nhpb-nss
+ nss=0
+ call hpb_partition
+ do i=1,ns
+ dyn_ss_mask(iss(i))=.true.
+ enddo
+ endif
if (i2ndstr.gt.0) call secstrp2dihc
c call geom_to_var(nvar,x)
c call etotal(energia(0))