Hi All,
gbsa.h in sander (AMBER 7) contains potential bug in the code:
c
c --- loop over k ---
c
do kk=count2,999999999
if(ineighbor(kk).eq.0)then
count2_fin=kk-1
goto 81
endif
enddo
81 continue
which can be activated in some cases (empirical fact), which
leads, in turn, to drastic increase of computer time.
It can be simply fixed by introducing a new integer variable and
chanching upper limit of the loop.
+++++++++++++++++++++++++++++++++++++++++++++++++++++
c
c ---LCPO code: to be included in egb.f
c
call timer_start(TIME_gbsa)
max_count = count ! new integer variable
count=1
+++++++++++++++++++++++++++++++++++++++++++++++++++++
c
c --- loop over k ---
c
c do kk=count2,999999999
do kk=count2,max_count
if(ineighbor(kk).eq.0)then
count2_fin=kk-1
goto 81
endif
enddo
81 continue
++++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. V. Vassiliev
ANU, Canberra
Received on Mon Oct 14 2002 - 17:35:58 PDT
