X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Freadrtns.F;fp=source%2Fwham%2Fsrc-M%2Freadrtns.F;h=684f09005ae0f06712ede9cfeb501ea962d78778;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=276e7a65403d102e21967e43b50e33184bd3a91c;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/wham/src-M/readrtns.F b/source/wham/src-M/readrtns.F
index 276e7a6..684f090 100644
--- a/source/wham/src-M/readrtns.F
+++ b/source/wham/src-M/readrtns.F
@@ -18,6 +18,7 @@
       include "COMMON.CONTROL"
       include "COMMON.ENERGIES"
       include "COMMON.SPLITELE"
+      include "COMMON.SBRIDGE"
       character*800 controlcard
       integer i,j,k,ii,n_ene_found
       integer ind,itype1,itype2,itypf,itypsc,itypp
@@ -114,7 +115,10 @@ C      endif
       zscfile=index(controlcard,"ZSCFILE").gt.0
       with_dihed_constr = index(controlcard,"WITH_DIHED_CONSTR").gt.0
       write (iout,*) "with_dihed_constr ",with_dihed_constr
+      with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
+      write (iout,*) "with_theta_constr ",with_theta_constr
       call readi(controlcard,'CONSTR_DIST',constr_dist,0)
+      dyn_ss=index(controlcard,"DYN_SS").gt.0
       return
       end
 c------------------------------------------------------------------------------
@@ -424,7 +428,7 @@ c-------------------------------------------------------------------------------
       external ilen,iroof
       double precision rmsdev,energia(0:max_ene),efree,eini,temp
       double precision prop(maxQ)
-      integer ntot_all(maxslice,0:maxprocs-1)
+      integer ntot_all(maxslice,0:maxprocs-1), maxslice_buff
       integer iparm,ib,iib,ir,nprop,nthr,npars
       double precision etot,time
       integer ixdrf,iret 
@@ -555,7 +559,13 @@ c DA scratchfile.
 
 #ifdef MPI
 c Check if everyone has the same number of conformations
-      call MPI_Allgather(stot(1),maxslice,MPI_INTEGER,
+
+c      call MPI_ALLgather(MPI_IN_PLACE,stot(1),MPI_DATATYPE_NULL,
+c     &  ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
+
+      maxslice_buff=maxslice
+
+      call MPI_Allgather(stot(1),maxslice_buff,MPI_INTEGER,
      &  ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
       lerr=.false.
       do i=0,nprocs-1