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out-of-bounds stdfsc from Adam
[unres.git] / source / unres / src_MD-M / MD_A-MTS.F
diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index ae11faf..90c32cf 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -36,6 +36,7 @@ c------------------------------------------------
       common /gucio/ cm
       integer itime
       logical ovrtim
+      integer nharp,iharp(4,maxres/3)
 c
 #ifdef MPI
       if (ilen(tmpdir).gt.0)
@@ -51,6 +52,33 @@ c
       t_enegrad=0.0d0
       t_sdsetup=0.0d0
       write (iout,'(20(1h=),a20,20(1h=))') "MD calculation started"
+      write (iout,'(/a)')
+     &  "Cartesian coordinates of the initial structure"
+      write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
+     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+      do ires=1,nres
+        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
+     &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
+     &    (c(j,ires+nres),j=1,3)
+      enddo
+      write (iout,'(/a)') 
+     &  "Initial dC vectors of the chain"
+      write (iout,'(a,3(3x,a5),5x,3(3x,a5))') 
+     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+      do ires=1,nres
+        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') 
+     &    restyp(itype(ires)),ires,(dc(j,ires),j=1,3),
+     &    (dc(j,ires+nres),j=1,3)
+      enddo
+      write (iout,'(/a)') 
+     &  "Initial dC_norm vectors of the chain"
+      write (iout,'(a,3(3x,a5),5x,3(3x,a5))') 
+     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+      do ires=1,nres
+        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') 
+     &    restyp(itype(ires)),ires,(dc_norm(j,ires),j=1,3),
+     &    (dc_norm(j,ires+nres),j=1,3)
+      enddo
 #ifdef MPI
       tt0=MPI_Wtime()
 #else
@@ -1443,7 +1471,7 @@ c  Set up the initial conditions of a MD simulation
       include 'COMMON.NAMES'
       include 'COMMON.REMD'
       real*8 energia_long(0:n_ene),
-     &  energia_short(0:n_ene),vcm(3),incr(3)
+     &  energia_short(0:n_ene),energia(0:n_ene),vcm(3),incr(3)
       double precision cm(3),L(3),xv,sigv,lowb,highb
       double precision varia(maxvar)
       character*256 qstr
@@ -1461,7 +1489,7 @@ c if the friction coefficients do not depend on surface area
           stdforcp(i)=stdfp*dsqrt(gamp)
         enddo
         do i=nnt,nct
-          stdforcsc(i)=stdfsc(iabs(itype(i)))
+          if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
      &                *dsqrt(gamsc(iabs(itype(i))))
         enddo
       endif
@@ -1471,9 +1499,15 @@ c Open the pdb file for snapshotshots
         if (ilen(tmpdir).gt.0) 
      &    call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD"//
      &      liczba(:ilen(liczba))//".pdb")
+#if defined(AIX) || defined(PGI)
+        open(ipdb,
+     &  file=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba))
+     &  //".pdb", position='append')
+#else
         open(ipdb,
      &  file=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba))
-     &  //".pdb")
+     &  //".pdb", access='append')
+#endif
       else
 #ifdef NOXDR
         if (ilen(tmpdir).gt.0 .and. (me.eq.king .or. .not.traj1file)) 
@@ -1632,12 +1666,15 @@ c Removing the velocity of the center of mass
              dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
             enddo
           enddo
+          call etotal(energia(0))
          endif
 c         call chainbuild_cart
+         write (iout,*) "Initial energies"
+         call enerprint(energia(0))
          write (iout,*) "PREMINIM ",preminim
          if(iranconf.ne.0 .or. preminim) then
           if (overlapsc) then 
-           print *, 'Calling OVERLAP_SC'
+           write (iout,*) 'Calling OVERLAP_SC'
            call overlap_sc(fail)
           endif 
 
@@ -1664,6 +1701,81 @@ c         call chainbuild_cart
              call enerprint(potEcomp)
           endif
          endif
+         if(iranconf.ne.0) then
+c 8/22/17 AL Loop to produce a low-energy random conformation
+          DO iranmin=1,10
+          if (overlapsc) then
+           if(me.eq.king.or..not.out1file) 
+     &        write (iout,*) 'Calling OVERLAP_SC'
+           call overlap_sc(fail)
+          endif
+
+          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)
+          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.1.0d4) 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)
+#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)') 'Processor:',me,
+     &        ' failed to generate a low-energy random conformation.'
+            call flush(iout)
+#ifdef MPI
+            call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+#else
+            stop
+#endif
+   44     continue
+         endif
       endif      
       call chainbuild_cart
       call kinetic(EK)
UNRESPACK 3.x