adding contact map

[unres4.git] / source / unres / MD.F90

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index a03ce09..e3aea93 100644 (file)
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -813,11 +813,11 @@
 !el      external ilen
       character(len=50) :: tytul
 !el      common /gucio/ cm
-      integer :: itime,i,j,nharp
+      integer :: i,j,nharp
       integer,dimension(4,nres/3) :: iharp     !(4,nres/3)(4,maxres/3)
 !      logical :: ovrtim
       real(kind=8) :: tt0,scalfac
-      integer :: nres2
+      integer :: nres2,itime
       nres2=2*nres
       print *, "ENTER MD"
 !
@@ -986,6 +986,7 @@
           stop
 #endif
         endif
+        itime_mat=itime
         if (ntwe.ne.0) then
          if (mod(itime,ntwe).eq.0) then
             call statout(itime)
@@ -1087,6 +1088,7 @@
       use comm_gucio
       use control, only:tcpu
       use control_data
+      use minimm, only:minim_dc
 #ifdef MPI
       include 'mpif.h'
       integer :: ierror,ierrcode
@@ -1114,17 +1116,17 @@
       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 :: icount_scale,itime_scal,i,j,ifac_time,iretcode,itime
+      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
@@ -1141,8 +1143,9 @@
 #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. ",&
@@ -1204,8 +1207,20 @@
         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
+          call enerprint(potEcomp)
+          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) &
@@ -1230,9 +1245,13 @@
         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
@@ -1348,7 +1367,6 @@
             endif
 #endif
           endif
-          scale=.false.
         endif
       enddo
 ! Calculate the kinetic and the total energy and the kinetic temperature
@@ -1427,7 +1445,7 @@
 !el      common /gucio/ cm
 !el      real(kind=8),dimension(6*nres) :: stochforcvec        !(MAXRES6) maxres6=6*maxres
 !el      common /stochcalc/ stochforcvec
-      integer :: itime,itt,i,j,itsplit
+      integer :: itt,i,j,itsplit,itime
       logical :: scale
 !el      common /cipiszcze/ itt
 
@@ -2348,7 +2366,7 @@
       character(len=50) :: tytul
       logical :: file_exist
 !el      common /gucio/ cm
-      integer :: i,j,ipos,iq,iw,nft_sc,iretcode,nfun,itime,ierr,mnum
+      integer :: i,j,ipos,iq,iw,nft_sc,iretcode,nfun,ierr,mnum,itime
       real(kind=8) :: etot,tt0
       logical :: fail
 
@@ -2555,6 +2573,7 @@
           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.'
@@ -2659,6 +2678,7 @@
       potE=potEcomp(0)-potEcomp(20)
       totE=EK+potE
       itime=0
+      itime_mat=itime
       if (ntwe.ne.0) call statout(itime)
       if(me.eq.king.or..not.out1file) &
         write (iout,'(/a/3(a25,1pe14.5/))') "Initial:", &