use remd_data
use geometry_data
use energy_data
- use control_data, only:maxprocs
+! use control_data, only:maxprocs
use MDyn
implicit none
integer(kind=2),dimension(:),allocatable :: ifirst !(maxprocs)
integer(kind=2),dimension(:,:),allocatable :: nupa,&
ndowna !(0:maxprocs/4,0:maxprocs)
- real(kind=8),dimension(:,:),allocatable :: t_restart1 !(5,maxprocs)
+ real(kind=4),dimension(:,:),allocatable :: t_restart1 !(5,maxprocs)
integer,dimension(:),allocatable :: iset_restart1 !(maxprocs)
! common /traj1cache/
- real(kind=8),dimension(:),allocatable :: totT_cache,EK_cache,&
+ real(kind=4),dimension(:),allocatable :: totT_cache,EK_cache,&
potE_cache,t_bath_cache,Uconst_cache !(max_cache_traj)
- real(kind=8),dimension(:,:),allocatable :: qfrag_cache !(50,max_cache_traj)
- real(kind=8),dimension(:,:),allocatable :: qpair_cache !(100,max_cache_traj)
- real(kind=8),dimension(:,:),allocatable :: ugamma_cache,&
+ real(kind=4),dimension(:,:),allocatable :: qfrag_cache !(50,max_cache_traj)
+ real(kind=4),dimension(:,:),allocatable :: qpair_cache !(100,max_cache_traj)
+ real(kind=4),dimension(:,:),allocatable :: ugamma_cache,&
utheta_cache,uscdiff_cache !(maxfrag_back,max_cache_traj)
- real(kind=8),dimension(:,:,:),allocatable :: c_cache !(3,maxres2+2,max_cache_traj)
+ real(kind=4),dimension(:,:,:),allocatable :: c_cache !(3,maxres2+2,max_cache_traj)
integer :: ntwx_cache,ii_write !,max_cache_traj_use
integer,dimension(:),allocatable :: iset_cache !(max_cache_traj)
!-----------------------------------------------------------------------------
integer :: ERRCODE
real(kind=8),dimension(3) :: L,vcm
real(kind=8) :: energia(0:n_ene)
- real(kind=8) :: remd_t_bath(maxprocs)
- integer :: iremd_iset(maxprocs)
- integer(kind=2) :: i_index(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
- real(kind=8) :: remd_ene(0:n_ene+4,maxprocs)
- integer :: iremd_acc(maxprocs),iremd_tot(maxprocs)
- integer :: iremd_acc_usa(maxprocs),iremd_tot_usa(maxprocs)
+
+ real(kind=8) :: remd_t_bath(Nprocs) !(maxprocs)
+ integer :: iremd_iset(Nprocs) !(maxprocs)
+ integer(kind=2) :: i_index(Nprocs,Nprocs,Nprocs,Nprocs)
+! (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)
+ integer :: iremd_acc_usa(Nprocs),iremd_tot_usa(Nprocs) !(maxprocs)
integer :: rstcount !el ilen,
!el external ilen
character(len=50) :: tytul
!el common /gucio/ cm
integer :: itime
!old integer nup(0:maxprocs),ndown(0:maxprocs)
- integer :: rep2i(0:maxprocs),ireqi(maxprocs)
- integer :: icache_all(maxprocs)
- integer :: status(MPI_STATUS_SIZE),statusi(MPI_STATUS_SIZE,maxprocs)
+ integer :: rep2i(0:Nprocs),ireqi(Nprocs) !(maxprocs)
+ integer :: icache_all(Nprocs) !(maxprocs)
+ integer :: status(MPI_STATUS_SIZE),statusi(MPI_STATUS_SIZE,Nprocs)! (MPI_STATUS_SIZE,maxprocs)
logical :: synflag, end_of_run, file_exist = .false.!, ovrtim
real(kind=8) :: delta,time00,time01,time001,time02,time03,time04,&
integer,dimension(4,nres/3) :: iharp !(4,nres/3)(4,maxres/3)
!deb imin_itime_old=0
integer :: nres2 !el
+ WRITE(iout,*) "JUST AFTER CALL"
+! if (.not.allocated(remd_ene)) allocate(remd_ene(0:n_ene+4,Nprocs))
nres2=2*nres
time001=0.0d0
-write(iout,*) "jestesmy na poczatku MREMD"
ntwx_cache=0
time00=MPI_WTIME()
time01=time00
write (iout,*) "NREP=",nrep
endif
-write(iout,*) "jestesmy na poczatku MREMD"
synflag=.false.
if (ilen(tmpdir).gt.0 .and. (me.eq.king)) then
call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_mremd.rst")
endif
mremd_rst_name=prefix(:ilen(prefix))//"_mremd.rst"
-!d print *,'MREMD',nodes
-!d print *,'mmm',me,remd_mlist,(remd_m(i),i=1,nrep)
-!de write (iout,*) "Start MREMD: me",me," t_bath",t_bath
+ print *,'MREMD',nodes
+ print *,'mmm',me,remd_mlist,(remd_m(i),i=1,nrep)
+ write (iout,*) "Start MREMD: me",me," t_bath",t_bath
+ print *,"NSET=",nset, "MSET=", mset
k=0
rep2i(k)=-1
do il=1,max0(nset,1)
!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(3,0:(nres2+1)*nodes))
+ if(.not.allocated(d_restart2)) allocate(d_restart2(3,0:(nres2+1)*nodes))
if(.not.allocated(p_c)) allocate(p_c(3,(nres2+2)*nodes))
!el-------------
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
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
#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 enerprint(potEcomp)
+ endif
endif
if (mod(itime,ntwx).eq.0.and..not.traj1file) then
write (tytul,'("time",f8.2," temp",f8.1)') totT,t_bath
if (max_cache_traj_use.ne.1) &
print *,itime,"processor ",me," over cache ",ntwx_cache
do i=1,ntwx_cache-1
-
+ call returnbox
totT_cache(i)=totT_cache(i+1)
EK_cache(i)=EK_cache(i+1)
potE_cache(i)=potE_cache(i+1)
ugamma_cache(i,ntwx_cache)=ugamma(i)
uscdiff_cache(i,ntwx_cache)=uscdiff(i)
enddo
-
+! call returnbox
do i=1,nres*2
do j=1,3
c_cache(j,i,ntwx_cache)=c(j,i)
icache_all,1,mpi_integer,king,&
CG_COMM,ierr)
if (.not.out1file) &
- write(iout,*) 'REMD synchro at',itime_master,itime
+ write(iout,*) 'REMD synchro at3',itime_master,itime
if (itime_master.ge.n_timestep .or. ovrtim()) &
end_of_run=.true.
!time call flush(iout)
call mpi_waitall(nodes-1,ireqi,statusi,ierr)
call mpi_barrier(CG_COMM, ierr)
time01=MPI_WTIME()
- write(iout,*) 'REMD synchro at',itime,'time=',time01-time00
+ write(iout,*) 'REMD synchro at2',itime,'time=',time01-time00
if (out1file.or.traj1file) then
!deb call mpi_gather(itime,1,mpi_integer,
!deb & itime_all,1,mpi_integer,king,
if(mremdsync .and. mod(itime,nstex).eq.0) then
synflag=.true.
if (me.eq.king .or. .not. out1file) &
- write(iout,*) 'REMD synchro at',itime
-
+ write(iout,*) 'REMD synchro at1',itime,ntwx_cache,Nprocs,nodes
+ write(iout,*) icache_all
if(traj1file) then
+ write(iout,*) "before mpi_gather ntwx_cache"
call mpi_gather(ntwx_cache,1,mpi_integer,&
- icache_all,1,mpi_integer,king,&
+ icache_all(1),1,mpi_integer,king,& ! CONSULT WITH ADAM
CG_COMM,ierr)
+ write(iout,*) "after mpi_gather ntwx_cache"
+
if (me.eq.king) then
write(iout,'(a19,8000i8)') ' ntwx_cache',&
(icache_all(i),i=1,nodes)
remd_t_bath(i)=remd_ene(n_ene+1,i)
iremd_iset(i)=remd_ene(n_ene+2,i)
enddo
+#ifdef DEBUG
if(lmuca) then
!o write(iout,*) 'REMD exchange temp,ene,elow,ehigh'
do i=1,nodes
write(iout,'(6f12.5)') (remd_ene(j,i),j=1,n_ene)
enddo
endif
+#endif
!-------------------------------------
IF(.not.usampl) THEN
write (iout,*) "Enter exchnge, remd_m",remd_m(1),&
do ii=1,nodes-1
+#ifdef DEBUG
write (iout,*) "i",i," nupa(0,i)",int(nupa(0,i))
+#endif
if(i.gt.0.and.nupa(0,i).gt.0) then
iex=i
! if (i.eq.1 .and. int(nupa(0,i)).eq.1) then
ene_i_iex=remd_ene(0,i)
! write (iout,*) "0,iex",remd_t_bath(iex)
-! call enerprint(remd_ene(0,iex))
+ call enerprint(remd_ene(0,iex))
call sum_energy(remd_ene(0,iex),.false.)
if (real(ene_iex_iex).ne.real(remd_ene(0,iex))) then
time06=MPI_WTIME()
!d write (iout,*) "Before scatter"
!d call flush(iout)
+#ifdef DEBUG
+ if (me.eq.king) then
+ write (iout,*) "t_bath before scatter",remd_t_bath
+ call flush(iout)
+ endif
+#endif
call mpi_scatter(remd_t_bath,1,mpi_double_precision,&
t_bath,1,mpi_double_precision,king,&
CG_COMM,ierr)
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()
if (me.eq.king .or. .not. out1file) then
- write(iout,*) 'REMD exchange time=',time08-time00
+ write(iout,*) 'REMD exchange time 8-0=',time08-time00
+ write(iout,*) 'REMD exchange time 8-7=',time08-time07
+ write(iout,*) 'REMD exchange time 7-6=',time07-time06
+ write(iout,*) 'REMD exchange time 6-5=',time06-time05
+ write(iout,*) 'REMD exchange time 5-4=',time05-time04
+ write(iout,*) 'REMD exchange time 4-3=',time04-time03
+ write(iout,*) 'REMD exchange time 3-2=',time03-time02
+ write(iout,*) 'REMD exchange time 2-1=',time02-time01
+ write(iout,*) 'REMD exchange time 1-0=',time01-time00
call flush(iout)
endif
endif
' End of MD calculation '
endif
!el common /przechowalnia/
- deallocate(d_restart1)
- deallocate(d_restart2)
- deallocate(p_c)
+! deallocate(d_restart1)
+! deallocate(d_restart2)
+! deallocate(p_c)
!el--------------
return
end subroutine MREMD
!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(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
+! integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200)
+ integer(kind=2) :: i_index(Nprocs,Nprocs,Nprocs,Nprocs)
+
+ !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
!el common /przechowalnia/ d_restart1,d_restart2
integer :: i,j,il,il1,ierr,ixdrf
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
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
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
real(kind=4) :: xcoord(3,2*nres+2),prec
real(kind=4) :: r_qfrag(50),r_qpair(100)
real(kind=4) :: r_utheta(50),r_ugamma(100),r_uscdiff(100)
- real(kind=4) :: p_qfrag(50*maxprocs),p_qpair(100*maxprocs)
- real(kind=4) :: p_utheta(50*maxprocs),p_ugamma(100*maxprocs),&
- p_uscdiff(100*maxprocs)
+ real(kind=4) :: p_qfrag(50*Nprocs),p_qpair(100*Nprocs) !(100*maxprocs)
+ real(kind=4) :: p_utheta(50*Nprocs),p_ugamma(100*Nprocs),&
+ p_uscdiff(100*Nprocs) !(100*maxprocs)
!el real(kind=4) :: p_c(3,(nres2+2)*maxprocs)
real(kind=4) :: r_c(3,2*nres+2)
!el common /przechowalnia/ p_c
if(me.eq.king) call xdrfopen(ixdrf,cartname, "a", iret)
#endif
do ii=1,ii_write
+! write (iout,*) "before gather write1traj: from node",ii
+! call flush(iout)
+! write (iout,*) totT_cache(ii),EK_cache(ii),potE_cache(ii),t_bath_cache(ii),Uconst_cache(ii)
+! call flush(iout)
t5_restart1(1)=totT_cache(ii)
t5_restart1(2)=EK_cache(ii)
t5_restart1(3)=potE_cache(ii)
t5_restart1(4)=t_bath_cache(ii)
t5_restart1(5)=Uconst_cache(ii)
+! write (iout,*) "before gather write1traj: from node",ii,t5_restart1(1),t5_restart1(3),t5_restart1(5),t5_restart1(4)
+ call flush(iout)
call mpi_gather(t5_restart1,5,mpi_real,&
t_restart1,5,mpi_real,king,CG_COMM,ierr)
+! do il=1,nodes
+! write (iout,*) "after gather write1traj: from node",il,t_restart1(1,il),t_restart1(3,il),t_restart1(5,il),t_restart1(4,il)
+! enddo
call mpi_gather(iset_cache(ii),1,mpi_integer,&
iset_restart1,1,mpi_integer,king,CG_COMM,ierr)
call xdrffloat(ixdrf, real(t_restart1(3,il)), iret)
call xdrffloat(ixdrf, real(t_restart1(5,il)), iret)
call xdrffloat(ixdrf, real(t_restart1(4,il)), iret)
+! write (iout,*) "write1traj: from node",ii,t_restart1(1,il),t_restart1(3,il),t_restart1(5,il),t_restart1(4,il)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
if (dyn_ss) then
! 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)
- integer(kind=2) :: i_index(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
+ 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)
+ integer(kind=2) :: i_index(Nprocs,Nprocs,Nprocs,Nprocs)
+
+ !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
!el common /przechowalnia/ d_restart1
integer :: i,j,il,il1,ierr,itmp,iret,ixdrf
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
! 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
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
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
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)
projects / unres4.git / blobdiff