Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / unres / MREMD.f90

diff --git a/source/unres/MREMD.f90 b/source/unres/MREMD.f90
index 350ab52..69b8ae9 100644 (file)
--- a/source/unres/MREMD.f90
+++ b/source/unres/MREMD.f90
@@ -82,9 +82,10 @@
       integer :: ERRCODE
       real(kind=8),dimension(3) :: L,vcm
       real(kind=8) :: energia(0:n_ene)
+
       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)
+      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)
@@ -110,6 +111,8 @@
       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
 
@@ -127,9 +130,10 @@
       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)
@@ -193,8 +197,8 @@
 !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+1)*nodes))
-       if(.not.allocated(d_restart2)) allocate(d_restart2(3,(nres2+1)*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-------------
 
@@ -540,7 +544,10 @@
 #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
@@ -559,7 +566,7 @@
            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)
@@ -606,7 +613,7 @@
               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)
@@ -683,7 +690,7 @@
                    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)
@@ -704,7 +711,7 @@
            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,
@@ -736,12 +743,15 @@
         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)
@@ -924,7 +934,7 @@
                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
@@ -1341,7 +1351,9 @@
       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)
+!      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
@@ -1755,7 +1767,9 @@
 !      include 'COMMON.INTERACT'
 !el      real(kind=4) :: d_restart1(3,2*nres*maxprocs)
       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/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