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adam's update
[unres.git]
/
source
/
wham
/
src-restraints
/
enecalc1.F
diff --git
a/source/wham/src-restraints/enecalc1.F
b/source/wham/src-restraints/enecalc1.F
index
6c39f6c
..
3a4a3a3
100644
(file)
--- a/
source/wham/src-restraints/enecalc1.F
+++ b/
source/wham/src-restraints/enecalc1.F
@@
-33,7
+33,7
@@
double precision rmsnat,gyrate
external rmsnat,gyrate
double precision tole /1.0d-1/
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)
integer ir,ib,ipar,iparm
integer iscor,islice
real*4 csingle(3,maxres2)
@@
-154,7
+154,6
@@
c & " kfac",kfac,"quot",quot," fT",fT
& wtor_d,wsccor,wbond
#endif
call etotal(energia(0),fT)
& wtor_d,wsccor,wbond
#endif
call etotal(energia(0),fT)
-#define DEBUG
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
@@
-162,7
+161,6
@@
c write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
c write (iout,*) "ftors",ftors
c call intout
#endif
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
if (energia(0).ge.1.0d20) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
@@
-275,6
+273,7
@@
c & " snk",snk_p(iR,ib,ipar)
write (iout,*) "Me",me," scount",scount(me)
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
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
call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1,
& MPI_INTEGER, WHAM_COMM, IERROR)
indstart(0)=1