double precision rmsnat,gyrate
external rmsnat,gyrate
double precision tole /1.0d-1/
- integer i,itj,ii,iii,j,k,l,licz
+ integer i,itj,ii,iii,j,k,l,licz,scme
integer ir,ib,ipar,iparm
integer iscor,islice
real*4 csingle(3,maxres2)
& wtor_d,wsccor,wbond
#endif
call etotal(energia(0),fT)
-#define DEBUG
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
c write (iout,*) "ftors",ftors
c call intout
#endif
-#undef DEBUG
if (energia(0).ge.1.0d20) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
write (iout,*) "Me",me," scount",scount(me)
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
+ scme = scount(me)
call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1,
& MPI_INTEGER, WHAM_COMM, IERROR)
indstart(0)=1