********> bugfix.10 Author: Jaroslav Vacek, Jim Caldwell Date: 12/10/97 Programs: sander (politr) Severity: apparent shake failure Description: when polalization is turned on, the system experiences shake failures. The cause is that both shake and politr use the variable "tol" which inadvertantly got shared via an common block "include". Workaround: none Fix: Make the following change to politr.f *** politr.f Thu Oct 9 10:17:47 1997 --- politer_new.f Wed Dec 10 14:12:07 1997 *************** *** 53,59 **** dimension n14(*),ni14(15,*),iarx(*),mark(*),jpw(*),fw(3,*) C ZERO = 0.0d0 ! TOL = 0.01d0 MAXIT = 20 ISKIP = .FALSE. C --- 53,59 ---- dimension n14(*),ni14(15,*),iarx(*),mark(*),jpw(*),fw(3,*) C ZERO = 0.0d0 ! tolerance = 0.01d0 MAXIT = 20 ISKIP = .FALSE. C *************** *** 89,95 **** call second(time1) timsts(9) = timsts(9) + time1 - time0 c WRITE(6,1000) ITER,RMS ! IF(RMS .LE. TOL .OR. ITER .EQ. MAXIT) GO TO 140 GO TO 100 140 CONTINUE C --- 89,95 ---- call second(time1) timsts(9) = timsts(9) + time1 - time0 c WRITE(6,1000) ITER,RMS ! IF(RMS .LE. tolerance .OR. ITER .EQ. MAXIT) GO TO 140 GO TO 100 140 CONTINUE C