enddo
endif
+ if(homol_nset.gt.1) then
+ i_econstr=24
+ nset=homol_nset
+ do i=1,nset
+ mset(i)=1
+ enddo
+ endif
+
+ if(usampl) i_econstr=20
+
k=0
rep2i(k)=-1
do il=1,max0(nset,1)
read (irest2,*) ndowna(0,il),
& (ndowna(i,il),i=1,ndowna(0,il))
enddo
- if(usampl.or.hremd.gt.0) then
+ if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then
read (irest2,*)
read (irest2,*) nset
read (irest2,*)
if (remd_tlist) t_bath=remd_t(int(i2rep(me)))
endif
- if(usampl.or.hremd.gt.0) then
+ if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then
iset=i2set(me)
if (hremd.gt.0) call set_hweights(iset)
if(me.eq.king.or..not.out1file)
write (irest1,*) ndowna(0,il),
& (ndowna(i,il),i=1,ndowna(0,il))
enddo
- if(usampl.or.hremd.gt.0) then
+ if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then
write (irest1,*) "nset"
write (irest1,*) nset
write (irest1,*) "mset"
do i=1,2*nres
write (irest2,'(3e15.5)') (dc(j,i),j=1,3)
enddo
- if(usampl.or.hremd.gt.0) then
+ if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then
write (irest2,*) iset
endif
close(irest2)
c & CG_COMM,ierr)
potEcomp(n_ene+1)=t_bath
t_bath_old=t_bath
- if (usampl) then
+ if (usampl.or.homol_nset.gt.1) then
potEcomp(n_ene+2)=iset
+c write(iout,*) potEcomp(n_ene+1),potEcomp(n_ene+2),iset,nset
if (iset.lt.nset) then
i_set_temp=iset
iset=iset+1
- call EconstrQ
- potEcomp(n_ene+3)=Uconst
+ if (homol_nset.gt.1) then
+ call e_modeller(potEcomp(n_ene+3))
+c write(iout,*) "iset+1",potEcomp(n_ene+3)
+ else
+ call EconstrQ
+ potEcomp(n_ene+3)=Uconst
+ endif
iset=i_set_temp
endif
if (iset.gt.1) then
i_set_temp=iset
iset=iset-1
- call EconstrQ
- potEcomp(n_ene+4)=Uconst
+ if (homol_nset.gt.1) then
+ call e_modeller(potEcomp(n_ene+4))
+c write(iout,*) "iset-1",potEcomp(n_ene+4)
+ else
+ call EconstrQ
+ potEcomp(n_ene+4)=Uconst
+ endif
iset=i_set_temp
endif
endif
if (me.eq.king) then
+ write(iout,*)
+ & 'energy_c temperature iset energy_c(iset+1) energy_c(iset-1)'
do i=1,nodes
remd_t_bath(i)=remd_ene(n_ene+1,i)
iremd_iset(i)=remd_ene(n_ene+2,i)
+ write(iout,'(i4,f10.3,f6.0,i3,2f10.3)')
+ & i,remd_ene(i_econstr,i),
+ & remd_ene(n_ene+1,i),iremd_iset(i),
+ & remd_ene(n_ene+3,i),remd_ene(n_ene+4,i)
enddo
#ifdef DEBUG
if(lmuca) then
endif
#endif
c-------------------------------------
- IF(.not.usampl.and.hremd.eq.0) THEN
+ IF(.not.usampl.and.hremd.eq.0.and.homol_nset.le.1) THEN
#ifdef DEBUG
write (iout,*) "Enter exchnge, remd_m",remd_m(1),
& " nodes",nodes
enddo
cd write (iout,*) "exchange completed"
cd call flush(iout)
- ELSEIF (usampl) THEN
+ ELSEIF (usampl.or.homol_nset.gt.1) THEN
do ii=1,nodes
-cd write(iout,*) "########",ii
+c write(iout,*) "########",ii
i_temp=iran_num(1,nrep)
i_mult=iran_num(1,remd_m(i_temp))
i_mset=iran_num(1,mset(i_iset))
i=i_index(i_temp,i_mult,i_iset,i_mset)
-cd write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset
+c write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset
if(t_exchange_only)then
i_dir=1
else
i_dir=iran_num(1,3)
endif
-cd write(iout,*) "i_dir=",i_dir
+c write(iout,*) "i_dir=",i_dir
if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then
i_iset1=i_iset+1
i_mset1=iran_num(1,mset(i_iset1))
iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
- econstr_temp_i=remd_ene(20,i)
- econstr_temp_iex=remd_ene(20,iex)
- remd_ene(20,i)=remd_ene(n_ene+3,i)
- remd_ene(20,iex)=remd_ene(n_ene+4,iex)
+
+ econstr_temp_i=remd_ene(i_econstr,i)
+ econstr_temp_iex=remd_ene(i_econstr,iex)
+ remd_ene(i_econstr,i)=remd_ene(n_ene+3,i)
+ remd_ene(i_econstr,iex)=remd_ene(n_ene+4,iex)
elseif(remd_m(i_temp+1).gt.0.and.mset(i_iset+1).gt.0)then
i_iset1=i_iset+1
i_mset1=iran_num(1,mset(i_iset1))
iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
- econstr_temp_i=remd_ene(20,i)
- econstr_temp_iex=remd_ene(20,iex)
- remd_ene(20,i)=remd_ene(n_ene+3,i)
- remd_ene(20,iex)=remd_ene(n_ene+4,iex)
+ econstr_temp_i=remd_ene(i_econstr,i)
+ econstr_temp_iex=remd_ene(i_econstr,iex)
+ remd_ene(i_econstr,i)=remd_ene(n_ene+3,i)
+ remd_ene(i_econstr,iex)=remd_ene(n_ene+4,iex)
else
goto 444
endif
-cd write(iout,*) "iex=",iex,i_temp1,i_mult1,i_iset1,i_mset1
+c write(iout,*) "iex=",iex,i_temp1,i_mult1,i_iset1,i_mset1
ctime call flush(iout)
c Swap temperatures between conformations i and iex with recalculating the free energies
call sum_energy(remd_ene(0,iex),.false.)
ene_iex_i=remd_ene(0,iex)
-cd write (iout,*) "ene_iex_i",remd_ene(0,iex)
+cdebug
+c ERROR only makes sense for dir =1
+c write (iout,*) "ene_iex_i",remd_ene(0,iex)
c call sum_energy(remd_ene(0,i),.false.)
-cd write (iout,*) "ene_i_i",remd_ene(0,i)
+c write (iout,*) "ene_i_i",remd_ene(0,i)
c write (iout,*) "rescaling weights with temperature",
c & remd_t_bath(iex)
c if (real(ene_i_i).ne.real(remd_ene(0,i))) then
-c write (iout,*) "ERROR: inconsistent energies:",i,
+c write (iout,*) "ERROR: inconsistent energies i:",i,
c & ene_i_i,remd_ene(0,i)
c endif
+cdebug_end
call rescale_weights(remd_t_bath(iex))
call sum_energy(remd_ene(0,i),.false.)
cd write (iout,*) "ene_i_iex",remd_ene(0,i)
ene_i_iex=remd_ene(0,i)
+cdebug
+c ERROR only makes sense for dir =1
c call sum_energy(remd_ene(0,iex),.false.)
c if (real(ene_iex_iex).ne.real(remd_ene(0,iex))) then
-c write (iout,*) "ERROR: inconsistent energies:",iex,
+c write (iout,*) "ERROR: inconsistent energies iex:",iex,
c & ene_iex_iex,remd_ene(0,iex)
c endif
-cd write (iout,*) "ene_iex_iex",remd_ene(0,iex)
+c write (iout,*) "ene_iex_iex",remd_ene(0,iex)
c write (iout,*) "i",i," iex",iex
-cd write (iout,'(4(a,e15.5))') "ene_i_i",ene_i_i,
-cd & " ene_i_iex",ene_i_iex,
-cd & " ene_iex_i",ene_iex_i," ene_iex_iex",ene_iex_iex
+c write (iout,'(4(a,e15.5))') "ene_i_i",ene_i_i,
+c & " ene_i_iex",ene_i_iex,
+c & " ene_iex_i",ene_iex_i," ene_iex_iex",ene_iex_iex
+cdebug_end
delta=(ene_iex_iex-ene_i_iex)/(Rb*remd_t_bath(iex))-
& (ene_iex_i-ene_i_i)/(Rb*remd_t_bath(i))
delta=-delta
-cd write(iout,*) 'delta',delta
+c write(iout,*) 'delta',delta
c delta=(remd_t_bath(i)-remd_t_bath(iex))*
c & (remd_ene(i)-remd_ene(iex))/Rb/
c & (remd_t_bath(i)*remd_t_bath(iex))
& iremd_tot_usa(int(i2set(i-1)))=
& iremd_tot_usa(int(i2set(i-1)))+1
xxx=ran_number(0.0d0,1.0d0)
-cd write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx
+c write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx
if (delta .gt. xxx) then
tmp=remd_t_bath(i)
remd_t_bath(i)=remd_t_bath(iex)
else
remd_ene(0,iex)=ene_iex_iex
remd_ene(0,i)=ene_i_i
- remd_ene(20,iex)=econstr_temp_iex
- remd_ene(20,i)=econstr_temp_i
+ remd_ene(i_econstr,iex)=econstr_temp_iex
+ remd_ene(i_econstr,i)=econstr_temp_i
endif
cd do il=1,nset
& ,iremd_acc(i)/(1.0*iremd_tot(i)),iremd_tot(i)
enddo
- if(usampl) then
+ if(usampl.or.homol_nset.gt.1) then
do i=1,nset
if(iremd_tot_usa(i).ne.0)
& write(iout,'(a10,i4,f12.5,i8)') 'ACC_usampl',i,
& CG_COMM,ierr)
cd write (iout,*) "After scatter"
cd call flush(iout)
- if(usampl.or.hremd.gt.0)
+ if(usampl.or.hremd.gt.0.or.homol_nset.gt.1)
& call mpi_scatter(iremd_iset,1,mpi_integer,
& iset,1,mpi_integer,king,
& CG_COMM,ierr)
enddo
enddo
- if(usampl) then
+ if(usampl.or.homol_nset.gt.1) then
call xdrfint_(ixdrf, nset, iret)
do i=1,nset
call xdrfint_(ixdrf,mset(i), iret)
enddo
- if(usampl) then
+ if(usampl.or.homol_nset.gt.1) then
call xdrfint(ixdrf, nset, iret)
do i=1,nset
call xdrfint(ixdrf,mset(i), iret)
enddo
- if(usampl) then
+ if(usampl.or.homol_nset.gt.1) then
#ifdef AIX
if(me.eq.king)then
call xdrfint_(ixdrf, nset, iret)
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 169
+C 3 2 191
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 3.2 build 169'
- write(iout,*)'compiled Mon Jul 21 16:29:49 2014'
- write(iout,*)'compiled by jal47@matrix.chem.cornell.edu'
+ write(iout,*)'Version 3.2 build 191'
+ write(iout,*)'compiled Fri Nov 7 14:25:21 2014'
+ write(iout,*)'compiled by czarek@piasek4'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+ write(iout,*)'OS release: 3.2.0-70-generic '
write(iout,*)'OS version:',
- & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+ & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
- write(iout,*)'FC = ifort'
- write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
- write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS3 = -c -w -O3 -mp'
- write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
- write(iout,*)'CC = cc'
- write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
- write(iout,*)'OPT = -O3 -ip -w'
+ write(iout,*)'FC= ifort'
+ write(iout,*)'OPT = -O3 -ip '
+ write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
+ write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...'
+ write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include '
+ write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...'
write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...'
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_ifort_MPICH-restr-DFA_G...'
+ write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...'
write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...'
write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...'
write(iout,*)'++++ End of compile info ++++'