X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FMREMD.f90;h=ef6ac045e09904c6336cb4895cab73ed7a73f58e;hb=b75e68533dc131221f1af10f6b2b81d65c1acade;hp=f33432fc91216af4fbb8837c1e0571134a026203;hpb=35f220f409bd5d21be33a402d79da2c23d3e0c3a;p=unres4.git diff --git a/source/unres/MREMD.f90 b/source/unres/MREMD.f90 index f33432f..ef6ac04 100644 --- a/source/unres/MREMD.f90 +++ b/source/unres/MREMD.f90 @@ -7,7 +7,7 @@ use remd_data use geometry_data use energy_data - use control_data, only:maxprocs +! use control_data, only:maxprocs use MDyn implicit none @@ -18,16 +18,16 @@ 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) !----------------------------------------------------------------------------- @@ -82,21 +82,22 @@ 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,& @@ -112,7 +113,6 @@ nres2=2*nres time001=0.0d0 -write(iout,*) "jestesmy na poczatku MREMD" ntwx_cache=0 time00=MPI_WTIME() time01=time00 @@ -121,7 +121,6 @@ write(iout,*) "jestesmy na poczatku MREMD" 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") @@ -831,6 +830,7 @@ write(iout,*) "jestesmy na poczatku MREMD" 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 @@ -844,6 +844,7 @@ write(iout,*) "jestesmy na poczatku MREMD" 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),& @@ -857,7 +858,9 @@ write(iout,*) "jestesmy na poczatku MREMD" 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 @@ -1216,6 +1219,12 @@ write(iout,*) "jestesmy na poczatku MREMD" 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) @@ -1251,7 +1260,15 @@ write(iout,*) "jestesmy na poczatku MREMD" !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 @@ -1291,9 +1308,9 @@ write(iout,*) "jestesmy na poczatku MREMD" ' 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 @@ -1317,7 +1334,8 @@ write(iout,*) "jestesmy na poczatku 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 @@ -1495,9 +1513,9 @@ write(iout,*) "jestesmy na poczatku MREMD" 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 @@ -1517,13 +1535,22 @@ write(iout,*) "jestesmy na poczatku MREMD" 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) @@ -1627,6 +1654,7 @@ write(iout,*) "jestesmy na poczatku MREMD" 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 @@ -1717,7 +1745,8 @@ write(iout,*) "jestesmy na poczatku MREMD" ! 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