use comm_gucio
use control, only:tcpu
use control_data
+ use minimm, only:minim_dc
#ifdef MPI
include 'mpif.h'
integer :: ierror,ierrcode
integer :: count,rstcount !ilen,
!el external ilen
character(len=50) :: tytul
- integer :: maxcount_scale = 20
+ integer :: maxcount_scale = 30
!el common /gucio/ cm
!el real(kind=8),dimension(6*nres) :: stochforcvec !(MAXRES6) maxres6=6*maxres
!el common /stochcalc/ stochforcvec
- integer :: itime,icount_scale,itime_scal,i,j,ifac_time
- logical :: scale
+ integer :: itime,icount_scale,itime_scal,i,j,ifac_time,iretcode
+ logical :: scalel
real(kind=8) :: epdrift,tt0,fac_time
!
if (.not.allocated(stochforcvec)) allocate(stochforcvec(6*nres)) !(MAXRES6) maxres6=6*maxres
- scale=.true.
+ scalel=.true.
icount_scale=0
if (lang.eq.1) then
call sddir_precalc
#endif
endif
itime_scal=0
- do while (scale)
+ do while (scalel)
icount_scale=icount_scale+1
+! write(iout,*) "icount_scale",icount_scale,scalel
if (icount_scale.gt.maxcount_scale) then
write (iout,*) &
"ERROR: too many attempts at scaling down the time step. ",&
call etotal(potEcomp)
! AL 4/17/17: Reduce the steps if NaNs occurred.
if (potEcomp(0).gt.0.99e18 .or. isnan(potEcomp(0)).gt.0) then
- d_time=d_time/2
+ d_time=d_time/10.0
+ if (icount_scale.gt.15) then
+ write (iout,*) "Tu jest problem",potEcomp(0),d_time
+! call gen_rand_conf(1,*335)
+! call minim_dc(potEcomp(0),iretcode,100)
+
+! call zerograd
+! call etotal(potEcomp)
+! write(iout,*) "needed to repara,",potEcomp
+ endif
cycle
+! 335 write(iout,*) "Failed genrand"
+! cycle
endif
! end change
if (large.and. mod(itime,ntwe).eq.0) &
call max_accel
amax=amax/(itime_scal+1)**2
call predict_edrift(epdrift)
+! write(iout,*) "amax=",amax,damax,epdrift,edriftmax,amax/(itime_scal+1)
+ scalel=.false.
+! write (iout,*) "before enter if",scalel,icount_scale
if (amax/(itime_scal+1).gt.damax .or. epdrift.gt.edriftmax) then
+! write(iout,*) "I enter if"
! Maximum acceleration or maximum predicted energy drift exceeded, rescale the time step
- scale=.true.
+ scalel=.true.
ifac_time=dmax1(dlog(amax/damax),dlog(epdrift/edriftmax)) &
/dlog(2.0d0)+1
itime_scal=itime_scal+ifac_time
endif
#endif
endif
- scale=.false.
endif
enddo
! Calculate the kinetic and the total energy and the kinetic temperature
character(len=16) :: form
integer :: IERROR,ERRCODE
#endif
+ integer :: iranmin,itrial,itmp
! include 'COMMON.SETUP'
! include 'COMMON.CONTROL'
! include 'COMMON.VAR'
if(me.eq.king.or..not.out1file) &
write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
endif
+ if(iranconf.ne.0) then
+!c 8/22/17 AL Loop to produce a low-energy random conformation
+ DO iranmin=1,40
+ if (overlapsc) then
+ if(me.eq.king.or..not.out1file) &
+ write (iout,*) 'Calling OVERLAP_SC'
+ call overlap_sc(fail)
+ endif !endif overlap
+
+ if (searchsc) then
+ call sc_move(2,nres-1,10,1d10,nft_sc,etot)
+ print *,'SC_move',nft_sc,etot
+ if(me.eq.king.or..not.out1file) &
+ write(iout,*) 'SC_move',nft_sc,etot
+ endif
+
+ if(dccart)then
+ print *, 'Calling MINIM_DC'
+ call minim_dc(etot,iretcode,nfun)
+ call int_from_cart1(.false.)
+ else
+ call geom_to_var(nvar,varia)
+ print *,'Calling MINIMIZE.'
+ call minimize(etot,varia,iretcode,nfun)
+ call var_to_geom(nvar,varia)
+ endif
+ if(me.eq.king.or..not.out1file) &
+ write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+
+ if (isnan(etot) .or. etot.gt.4.0d6) then
+ write (iout,*) "Energy too large",etot, &
+ " trying another random conformation"
+ do itrial=1,100
+ itmp=1
+ call gen_rand_conf(itmp,*30)
+ goto 40
+ 30 write (iout,*) 'Failed to generate random conformation', &
+ ', itrial=',itrial
+ write (*,*) 'Processor:',me, &
+ ' Failed to generate random conformation',&
+ ' itrial=',itrial
+ call intout
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
+ enddo
+ write (iout,'(a,i3,a)') 'Processor:',me, &
+ ' error in generating random conformation.'
+ write (*,'(a,i3,a)') 'Processor:',me, &
+ ' error in generating random conformation.'
+ call flush(iout)
+#ifdef MPI
+! call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+ call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+#else
+ stop
+#endif
+ 40 continue
+ else
+ goto 44
+ endif
+ ENDDO
+
+ write (iout,'(a,i3,a)') 'Processor:',me, &
+ ' failed to generate a low-energy random conformation.'
+ write (*,'(a,i3,a,f10.3)') 'Processor:',me, &
+ ' failed to generate a low-energy random conformation.',etot
+ call flush(iout)
+ call intout
+#ifdef MPI
+! call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+ call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+#else
+ stop
+#endif
+ 44 continue
+ endif
endif
call chainbuild_cart
call kinetic(EK)
projects / unres4.git / blobdiff