X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FMREMD.f90;h=350ab5288fff529ca3568895ba623810967a2bf3;hb=8ca97b16fe25b7053f258263899ba030572cc58f;hp=ef6ac045e09904c6336cb4895cab73ed7a73f58e;hpb=5caab5415c9f7622a0d0085135a520b49f5cd4fd;p=unres4.git

diff --git a/source/unres/MREMD.f90 b/source/unres/MREMD.f90
index ef6ac04..350ab52 100644
--- a/source/unres/MREMD.f90
+++ b/source/unres/MREMD.f90
@@ -193,8 +193,8 @@
 !d       print '(i4,a6,100i4)',me,' ndown',(ndown(i),i=0,ndown(0))
 
 !el  common /przechowalnia/
-       if(.not.allocated(d_restart1)) allocate(d_restart1(3,nres2*nodes))
-       if(.not.allocated(d_restart2)) allocate(d_restart2(3,nres2*nodes))
+       if(.not.allocated(d_restart1)) allocate(d_restart1(3,(nres2+1)*nodes))
+       if(.not.allocated(d_restart2)) allocate(d_restart2(3,(nres2+1)*nodes))
        if(.not.allocated(p_c)) allocate(p_c(3,(nres2+2)*nodes))
 !el-------------
 
@@ -347,11 +347,15 @@
           if(me.eq.king.or..not.out1file) &
            write(iout,*) me,"iset=",iset,"t_bath=",t_bath
        endif        
-!
-       stdfp=dsqrt(2*Rb*t_bath/d_time)
+!    
+       do i=1,5
+       stdfp(i)=dsqrt(2*Rb*t_bath/d_time)
+       enddo
+       do j=1,5
        do i=1,ntyp
-          stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+          stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
        enddo 
+       enddo
 
 !      print *,'irep',me,t_bath
        if (.not.rest) then  
@@ -383,10 +387,12 @@
       if (rest) then  
        if (me.eq.king .or. .not. out1file) &
         write (iout,'(a60,f10.5)') "REMD restart Temperature:",t_bath
-       stdfp=dsqrt(2*Rb*t_bath/d_time)
+       do j=1,5
+       stdfp(j)=dsqrt(2*Rb*t_bath/d_time)
        do i=1,ntyp
-          stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+          stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
        enddo 
+       enddo
        call rescale_weights(t_bath)
       endif
 
@@ -1251,11 +1257,12 @@
          call rescale_weights(t_bath)
 !o         write (iout,*) "Processor",me,
 !o     &    " rescaling weights with temperature",t_bath
-
-         stdfp=dsqrt(2*Rb*t_bath/d_time)
+         do j=1,5
+         stdfp(j)=dsqrt(2*Rb*t_bath/d_time)
          do i=1,ntyp
-           stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+           stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
          enddo 
+         enddo
 
 !de         write(iout,*) 'REMD after',me,t_bath
            time08=MPI_WTIME()
@@ -1331,7 +1338,7 @@
                
 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs),&
 !el           d_restart2(3,2*nres*maxprocs)
-      real(kind=4) :: r_d(3,2*nres)
+      real(kind=4) :: r_d(3,0:2*nres)
       real(kind=4) :: t5_restart1(5)
       integer :: iret,itmp
       integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200)
@@ -1349,23 +1356,26 @@
             t_restart1,5,mpi_real,king,CG_COMM,ierr)
 
 
-       do i=1,2*nres
+       do i=0,2*nres
          do j=1,3
            r_d(j,i)=d_t(j,i)
          enddo
        enddo
-       call mpi_gather(r_d,3*2*nres,mpi_real,&
-                 d_restart1,3*2*nres,mpi_real,king,&
+       call mpi_gather(r_d,3*2*nres+3,mpi_real,&
+                 d_restart1,3*2*nres+3,mpi_real,king,&
                  CG_COMM,ierr)
+       do j=1,3
+       dc(j,0)=c(j,1)
+       enddo
 
 
-       do i=1,2*nres
+       do i=0,2*nres
          do j=1,3
            r_d(j,i)=dc(j,i)
          enddo
        enddo
-       call mpi_gather(r_d,3*2*nres,mpi_real,&
-                 d_restart2,3*2*nres,mpi_real,king,&
+       call mpi_gather(r_d,3*2*nres+3,mpi_real,&
+                 d_restart2,3*2*nres+3,mpi_real,king,&
                  CG_COMM,ierr)
 
        if(me.eq.king) then
@@ -1394,16 +1404,16 @@
          enddo
 
          do il=0,nodes-1
-           do i=1,2*nres
+           do i=0,2*nres
             do j=1,3
-             call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call xdrffloat_(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
             enddo
            enddo
          enddo
          do il=0,nodes-1
-           do i=1,2*nres
+           do i=0,2*nres
             do j=1,3
-             call xdrffloat_(ixdrf, d_restart2(j,i+2*nres*il), iret)
+             call xdrffloat_(ixdrf, d_restart2(j,i+(2*nres+1)*il), iret)
             enddo
            enddo
          enddo
@@ -1454,16 +1464,16 @@
          enddo
 
          do il=0,nodes-1
-           do i=1,2*nres
+           do i=0,2*nres
             do j=1,3
-             call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call xdrffloat(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
             enddo
            enddo
          enddo
          do il=0,nodes-1
-           do i=1,2*nres
+           do i=0,2*nres
             do j=1,3
-             call xdrffloat(ixdrf, d_restart2(j,i+2*nres*il), iret)
+             call xdrffloat(ixdrf, d_restart2(j,i+(2*nres+1)*il), iret)
             enddo
            enddo
          enddo
@@ -1744,7 +1754,7 @@
 !      include 'COMMON.SBRIDGE'
 !      include 'COMMON.INTERACT'
 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs)
-      real(kind=4) :: r_d(3,2*nres),t5_restart1(5)
+      real(kind=4) :: r_d(3,0:2*nres),t5_restart1(5)
       integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200)
       !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
 !el      common /przechowalnia/ d_restart1
@@ -1821,45 +1831,45 @@
 
          if(me.eq.king)then
               do il=0,nodes-1
-               do i=1,2*nres
+               do i=0,2*nres
 !                read(irest2,'(3e15.5)') 
 !     &                (d_restart1(j,i+2*nres*il),j=1,3)
             do j=1,3
 #ifdef AIX
-             call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call xdrffloat_(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
 #else
-             call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call xdrffloat(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
 #endif
             enddo
                enddo
               enddo
          endif
-         call mpi_scatter(d_restart1,3*2*nres,mpi_real,&
-                 r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
+         call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
+                 r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
 
-         do i=1,2*nres
+         do i=0,2*nres
            do j=1,3
             d_t(j,i)=r_d(j,i)
            enddo
          enddo
          if(me.eq.king)then 
               do il=0,nodes-1
-               do i=1,2*nres
+               do i=0,2*nres
 !                read(irest2,'(3e15.5)') 
 !     &                (d_restart1(j,i+2*nres*il),j=1,3)
             do j=1,3
 #ifdef AIX
-             call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call xdrffloat_(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
 #else
-             call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+             call xdrffloat(ixdrf, d_restart1(j,i+(2*nres+1)*il), iret)
 #endif
             enddo
                enddo
               enddo
          endif
-         call mpi_scatter(d_restart1,3*2*nres,mpi_real,&
-                 r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
-         do i=1,2*nres
+         call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
+                 r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
+         do i=0,2*nres
            do j=1,3
             dc(j,i)=r_d(j,i)
            enddo
@@ -1931,7 +1941,7 @@
 !      include 'COMMON.SBRIDGE'
 !      include 'COMMON.INTERACT'
 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs)
-      real(kind=4) :: r_d(3,2*nres),t5_restart1(5)
+      real(kind=4) :: r_d(3,0:2*nres),t5_restart1(5)
 !el      common /przechowalnia/ d_restart1
 
       integer :: i,j,il,ierr
@@ -1958,16 +1968,16 @@
 
          if(me.eq.king)then
               do il=0,nodes-1
-               do i=1,2*nres
+               do i=0,2*nres
                 read(irest2,'(3e15.5)')  &
-                      (d_restart1(j,i+2*nres*il),j=1,3)
+                      (d_restart1(j,i+(2*nres+1)*il),j=1,3)
                enddo
               enddo
          endif
-         call mpi_scatter(d_restart1,3*2*nres,mpi_real,&
-                 r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
+         call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
+                 r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
 
-         do i=1,2*nres
+         do i=0,2*nres
            do j=1,3
             d_t(j,i)=r_d(j,i)
            enddo
@@ -1976,13 +1986,13 @@
               do il=0,nodes-1
                do i=1,2*nres
                 read(irest2,'(3e15.5)') &
-                      (d_restart1(j,i+2*nres*il),j=1,3)
+                      (d_restart1(j,i+(2*nres+1)*il),j=1,3)
                enddo
               enddo
          endif
-         call mpi_scatter(d_restart1,3*2*nres,mpi_real,&
-                 r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
-         do i=1,2*nres
+         call mpi_scatter(d_restart1,3*2*nres+3,mpi_real,&
+                 r_d,3*2*nres+3,mpi_real,king,CG_COMM,ierr)
+         do i=0,2*nres
            do j=1,3
             dc(j,i)=r_d(j,i)
            enddo
@@ -1994,7 +2004,7 @@
       subroutine alloc_MREMD_arrays
 
 !      if(.not.allocated(mset)) allocate(mset(max0(nset,1)))
-      if(.not.allocated(stdfsc)) allocate(stdfsc(ntyp1)) !(ntyp1))
+      if(.not.allocated(stdfsc)) allocate(stdfsc(ntyp1,5)) !(ntyp1))
 ! commom.remd
 !      common /remdcommon/ in io: read_REMDpar
 !      real(kind=8),dimension(:),allocatable :: remd_t !(maxprocs)