real(kind=8),dimension(:,:),allocatable :: ginvfric !(2*nres,2*nres) !maxres2=2*maxres
!-----------------------------------------------------------------------------
! common /przechowalnia/ subroutine: setup_fricmat
-!el real(kind=8),dimension(:,:),allocatable :: fcopy !(2*nres,2*nres)
+ real(kind=8),dimension(:,:),allocatable :: fcopy !(2*nres,2*nres)
!-----------------------------------------------------------------------------
!
!
#else
tt0 = tcpu()
#endif
- print *,"just befor setup matix"
+ print *,"just befor setup matix",nres
! Determine the inverse of the inertia matrix.
call setup_MD_matrices
! Initialize MD
stop
#endif
else if (lang.eq.1 .or. lang.eq.4) then
+ print *,"before setup_fricmat"
call setup_fricmat
+ print *,"after setup_fricmat"
endif
#ifdef MPI
t_langsetup=MPI_Wtime()-tt0
#endif
endif
if (ntwe.ne.0) then
- if (mod(itime,ntwe).eq.0) call statout(itime)
+ if (mod(itime,ntwe).eq.0) then
+ call statout(itime)
+ call returnbox
+ endif
#ifdef VOUT
do j=1,3
v_work(j)=d_t(j,0)
#endif
endif
if (mod(itime,ntwx).eq.0) then
+ call returnbox
write (tytul,'("time",f8.2)') totT
if(mdpdb) then
call hairpin(.true.,nharp,iharp)
logical :: lprn = .false.
real(kind=8) :: dtdi !el ,gamvec(2*nres)
!el real(kind=8),dimension(2*nres,2*nres) :: ginvfric,fcopy
- real(kind=8),dimension(2*nres,2*nres) :: fcopy
+! real(kind=8),allocatable,dimension(:,:) :: fcopy
!el real(kind=8),dimension(2*nres*(2*nres+1)/2) :: Ghalf !(mmaxres2) (mmaxres2=(maxres2*(maxres2+1)/2))
!el common /syfek/ gamvec
real(kind=8) :: work(8*2*nres)
integer :: iwork(2*nres)
!el common /przechowalnia/ ginvfric,Ghalf,fcopy
integer :: ii,iti,k,l,nzero,nres2,nres6,ierr,mnum
+ nres2=2*nres
+ nres6=6*nres
#ifdef MPI
+ if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2))
+ if(.not.allocated(fcopy)) allocate(fcopy(nres2,nres2)) !maxres2=2*maxres
if (fg_rank.ne.king) goto 10
#endif
- nres2=2*nres
- nres6=6*nres
+! nres2=2*nres
+! nres6=6*nres
if(.not.allocated(gamvec)) allocate(gamvec(nres2)) !(MAXRES2)
if(.not.allocated(ginvfric)) allocate(ginvfric(nres2,nres2)) !maxres2=2*maxres
-!el if(.not.allocated(fcopy)) allocate(fcopy(nres2,nres2)) !maxres2=2*maxres
+ if(.not.allocated(fcopy)) allocate(fcopy(nres2,nres2)) !maxres2=2*maxres
!el allocate(fcopy(nres2,nres2)) !maxres2=2*maxres
if(.not.allocated(Ghalf)) allocate(Ghalf(nres2*(nres2+1)/2)) !maxres2=2*maxres
-!el if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2))
+ if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2))
! Zeroing out fricmat
do i=1,dimen
do j=1,dimen
allocate(flag_stoch(0:maxflag_stoch)) !(0:maxflag_stoch)
#endif
-!el if(.not.allocated(fcopy)) allocate(fcopy(nres2,nres2))
+ if(.not.allocated(fcopy)) allocate(fcopy(nres2,nres2))
!----------------------
! commom.hairpin in CSA module
!----------------------