Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

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

diff --git a/source/unres/MREMD.F90 b/source/unres/MREMD.F90
index e901e60..37c7720 100644 (file)
--- a/source/unres/MREMD.F90
+++ b/source/unres/MREMD.F90
@@ -85,7 +85,7 @@
 
       real(kind=8) :: remd_t_bath(Nprocs) !(maxprocs)
       integer :: iremd_iset(Nprocs) !(maxprocs)
-      integer(kind=2) :: i_index(Nprocs/2,Nprocs/2,Nprocs/10,Nprocs/10)
+      integer(kind=2) :: i_index(Nprocs,Nprocs/2,Nprocs/10,Nprocs/10)
 ! (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
       real(kind=8) :: remd_ene(0:n_ene+4,Nprocs) !(0:n_ene+4,maxprocs)
       integer :: iremd_acc(Nprocs),iremd_tot(Nprocs) !(maxprocs)
@@ -108,7 +108,7 @@
       integer :: k,il,il1,i,j,nharp,ii,ierr,itime_master,irr,iex,&
             i_set_temp,itmp,i_temp,i_mult,i_iset,i_mset,i_dir,i_temp1,&
             i_mult1,i_iset1,i_mset1,ierror,itime,mnum
-      integer,dimension(4,nres/3) :: iharp     !(4,nres/3)(4,maxres/3)
+      integer,dimension(4,nres) :: iharp       !(4,nres/3)(4,maxres/3)
 !deb      imin_itime_old=0
       integer :: nres2 !el
       WRITE(iout,*) "JUST AFTER CALL"
@@ -411,11 +411,13 @@
            do i=nnt,nct-1
              mnum=(molnum(i))
              stdforcp(i)=stdfp(mnum)*dsqrt(gamp(mnum))
+!             write(iout,*) "stdforcp=",stdforcp(i),itype(i,mnum),i
            enddo
            do i=nnt,nct
             mnum=molnum(i)
              if (itype(i,mnum).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i,mnum)),mnum)&
                         *dsqrt(gamsc(iabs(itype(i,mnum)),mnum))
+!              write(iout,*) "stdforcsc=",stdforcsc(i),itype(i,mnum),i
            enddo
          endif
        call rescale_weights(t_bath)