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Adam's corrections
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
MREMD.F
diff --git
a/source/unres/src-HCD-5D/MREMD.F
b/source/unres/src-HCD-5D/MREMD.F
index
38db8a8
..
9191402
100644
(file)
--- a/
source/unres/src-HCD-5D/MREMD.F
+++ b/
source/unres/src-HCD-5D/MREMD.F
@@
-62,6
+62,7
@@
cold integer nup(0:maxprocs),ndown(0:maxprocs)
& ene_i_iex,xxx,tmp,econstr_temp_iex,econstr_temp_i
integer iran_num
double precision ran_number
& ene_i_iex,xxx,tmp,econstr_temp_iex,econstr_temp_i
integer iran_num
double precision ran_number
+ integer i_econstr/20/
cdeb imin_itime_old=0
ntwx_cache=0
cdeb imin_itime_old=0
ntwx_cache=0
@@
-186,8
+187,9
@@
cd write (*,*) me," After broadcast: file_exist",file_exist
do i=nnt,nct
if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
& *dsqrt(gamsc(iabs(itype(i))))
do i=nnt,nct
if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
& *dsqrt(gamsc(iabs(itype(i))))
- enddo
+ enddo
endif
endif
+
endif
if(me.eq.king) then
endif
if(me.eq.king) then
@@
-250,20
+252,20
@@
cd write (*,*) me," After broadcast: file_exist",file_exist
write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":",
& (ndowna(i,il),i=1,ndowna(0,il))
enddo
write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":",
& (ndowna(i,il),i=1,ndowna(0,il))
enddo
+
stdfp=dsqrt(2*Rb*t_bath/d_time)
do i=1,ntyp
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
enddo
if (lang.gt.0 .and. .not.surfarea) then
stdfp=dsqrt(2*Rb*t_bath/d_time)
do i=1,ntyp
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
enddo
if (lang.gt.0 .and. .not.surfarea) then
- do i=nnt,nct-1
- stdforcp(i)=stdfp*dsqrt(gamp)
- enddo
+ do i=nnt,nct-1
+ stdforcp(i)=stdfp*dsqrt(gamp)
+ enddo
do i=nnt,nct
if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
& *dsqrt(gamsc(iabs(itype(i))))
do i=nnt,nct
if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
& *dsqrt(gamsc(iabs(itype(i))))
- enddo
- endif
-
+ enddo
+ endif
ELSE IF (.not.(rest.and.file_exist)) THEN
do il=1,remd_m(1)
ifirst(il)=il
ELSE IF (.not.(rest.and.file_exist)) THEN
do il=1,remd_m(1)
ifirst(il)=il
@@
-319,7
+321,7
@@
cd print *,'ttt',me,remd_tlist,(remd_t(i),i=1,nrep)
iset=i2set(me)
if(me.eq.king.or..not.out1file)
& write(iout,*) me,"iset=",iset,"t_bath=",t_bath
iset=i2set(me)
if(me.eq.king.or..not.out1file)
& write(iout,*) me,"iset=",iset,"t_bath=",t_bath
- call flush(iout)
+c call flush(iout)
endif
c
stdfp=dsqrt(2*Rb*t_bath/d_time)
endif
c
stdfp=dsqrt(2*Rb*t_bath/d_time)
@@
-721,7
+723,7
@@
ctime call flush(iout)
write(iout,*) "MIN ii_write=",ii_write
endif
endif
write(iout,*) "MIN ii_write=",ii_write
endif
endif
- call flush(iout)
+c call flush(iout)
endif
if (synflag) then
c Update the time safety limiy
endif
if (synflag) then
c Update the time safety limiy
@@
-855,7
+857,7
@@
cd end
time05=MPI_WTIME()
if (me.eq.king .or. .not. out1file) then
write(iout,*) 'REMD writing traj time=',time05-time04
time05=MPI_WTIME()
if (me.eq.king .or. .not. out1file) then
write(iout,*) 'REMD writing traj time=',time05-time04
- call flush(iout)
+c call flush(iout)
endif
endif
@@
-1089,12
+1091,12
@@
cd write(iout,*) "i_dir=",i_dir
iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
c 9/1/17 AL: Correction; otherwise the restraint energies are mis-assigned
c on failed replica exchange attempt
iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
c 9/1/17 AL: Correction; otherwise the restraint energies are mis-assigned
c on failed replica exchange attempt
- econstr_temp_i=remd_ene(20,i)
- econstr_temp_iex=remd_ene(20,iex)
+ econstr_temp_i=remd_ene(i_econstr,i)
+ econstr_temp_iex=remd_ene(i_econstr,iex)
c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials)
if (adaptive) then
c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials)
if (adaptive) then
- remd_ene(20,i)=remd_ene(n_ene+5,i)
- remd_ene(20,iex)=remd_ene(n_ene+6,iex)
+ remd_ene(i_econstr,i)=remd_ene(n_ene+5,i)
+ remd_ene(i_econstr,iex)=remd_ene(n_ene+6,iex)
endif
elseif(i_dir.eq.2 .and. mset(i_iset+1).gt.0)then
endif
elseif(i_dir.eq.2 .and. mset(i_iset+1).gt.0)then
@@
-1103,10
+1105,10
@@
c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials)
i_iset1=i_iset+1
i_mset1=iran_num(1,mset(i_iset1))
iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
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
elseif(remd_m(i_temp+1).gt.0.and.mset(i_iset+1).gt.0)then
@@
-1115,14
+1117,14
@@
c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials)
i_iset1=i_iset+1
i_mset1=iran_num(1,mset(i_iset1))
iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
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)
+ econstr_temp_i=remd_ene(i_econstr,i)
+ econstr_temp_iex=remd_ene(i_econstr,iex)
if (adaptive) then
if (adaptive) then
- remd_ene(20,i)=remd_ene(n_ene+7,i)
- remd_ene(20,iex)=remd_ene(n_ene+8,iex)
+ remd_ene(i_econstr,i)=remd_ene(n_ene+7,i)
+ remd_ene(i_econstr,iex)=remd_ene(n_ene+8,iex)
else
else
- remd_ene(20,i)=remd_ene(n_ene+3,i)
- remd_ene(20,iex)=remd_ene(n_ene+4,iex)
+ remd_ene(i_econstr,i)=remd_ene(n_ene+3,i)
+ remd_ene(i_econstr,iex)=remd_ene(n_ene+4,iex)
endif
else
goto 444
endif
else
goto 444
@@
-1222,8
+1224,8
@@
cd write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx
else
remd_ene(0,iex)=ene_iex_iex
remd_ene(0,i)=ene_i_i
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
endif
cd do il=1,nset
@@
-1259,7
+1261,7
@@
c-------------------------------------
enddo
endif
enddo
endif
- call flush(iout)
+c call flush(iout)
cd write (iout,'(a6,100i4)') "ifirst",
cd & (ifirst(i),i=1,remd_m(1))
cd write (iout,'(a6,100i4)') "ifirst",
cd & (ifirst(i),i=1,remd_m(1))
@@
-1305,7
+1307,6
@@
co & " rescaling weights with temperature",t_bath
do i=1,ntyp
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
enddo
do i=1,ntyp
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
enddo
-
c Compute the standard deviations of stochastic forces for Langevin dynamics
c if the friction coefficients do not depend on surface area
if (lang.gt.0 .and. .not.surfarea) then
c Compute the standard deviations of stochastic forces for Langevin dynamics
c if the friction coefficients do not depend on surface area
if (lang.gt.0 .and. .not.surfarea) then
@@
-1317,11
+1318,11
@@
c if the friction coefficients do not depend on surface area
& *dsqrt(gamsc(iabs(itype(i))))
enddo
endif
& *dsqrt(gamsc(iabs(itype(i))))
enddo
endif
-cde write(iout,*) 'REMD after',me,t_bath
+cde write(iout,*) 'REMD after',me,t_bath
time08=MPI_WTIME()
if (me.eq.king .or. .not. out1file) then
write(iout,*) 'REMD exchange time=',time08-time00
time08=MPI_WTIME()
if (me.eq.king .or. .not. out1file) then
write(iout,*) 'REMD exchange time=',time08-time00
- call flush(iout)
+c call flush(iout)
endif
endif
enddo
endif
endif
enddo