changes in wham and unres

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

diff --git a/source/unres/MREMD.f90 b/source/unres/MREMD.f90
index 350ab52..522bc00 100644 (file)
--- a/source/unres/MREMD.f90
+++ b/source/unres/MREMD.f90
@@ -84,7 +84,7 @@
       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)
@@ -127,9 +127,10 @@
       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 +194,8 @@
 !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-------------
 
@@ -559,7 +560,7 @@
            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 +607,7 @@
               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)
@@ -1341,7 +1342,9 @@
       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 +1758,9 @@
 !      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