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/4,Nprocs/20,Nprocs/200,Nprocs/200)
+! (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,&
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")
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
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)
!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
real(kind=4) :: r_d(3,2*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)
+ !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
!el common /przechowalnia/ d_restart1,d_restart2
integer :: i,j,il,il1,ierr,ixdrf
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.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)
+ 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
integer :: i,j,il,il1,ierr,itmp,iret,ixdrf
projects / unres4.git / blobdiff