********> bugfix.53
Correction Author: David A. Pearlman
Correction Date: 11/30/92

Programs: SANDER

Severity: Slight

Problem: 

       If a minimization fails because of repeated LINMIN (line search)
       failures, or because the time limit for the run is exceeded, the
       final energy will not be printed, nor will the final list of
       restraint violations (if restraints have been defined and LISTOUT=
       has been specified).

Affects: 

       This potentially valuable information will not be reported.

Cause: 

        The appropriate calls were being skipped when the program terminated
        due to the above conditions.

Fix:  Make the following change to routine RUNMIN

---To routine RUNMIN in file runmin.f -----------------------------------------

*** OLD runmin.f
--- NEW runmin.f
***************
*** 103,108 ****
--- 103,110 ----
        FOLD = 0.0D0
        DXST = DX0
        LINMIN = 0
+       ITMOUT = 0
+       ILMNFL = 0
  c
  c  --- dac change 2/90: support bscale parameters:
  c
***************
*** 181,187 ****
        call closc(7)
        CALL MINRIT(NPM,NRP,NRES,X,IGRAPH,LBRES,IPRES)
        CALL TIMIT(1,SKIP,6)
!       IF(SKIP) GO TO 980
  C
  C     ----- DO SOME STEEPEST STEP BEFORE ENTERING THE CONJUGATE
  C           GRADIENT METHOD -----
--- 183,192 ----
        call closc(7)
        CALL MINRIT(NPM,NRP,NRES,X,IGRAPH,LBRES,IPRES)
        CALL TIMIT(1,SKIP,6)
!       IF(SKIP) THEN
!         ITMOUT = 1
!         GO TO 940
!       ENDIF
  C
  C     ----- DO SOME STEEPEST STEP BEFORE ENTERING THE CONJUGATE
  C           GRADIENT METHOD -----
***************
*** 420,426 ****
        X(I) = W(IXOPT+I)
    175 FG(I) = W(IGOPT+I)
    180 CONTINUE
!       IF(LINMIN.GT.4) GO TO 990
        IF(STEEP) GO TO 5
        IF(IER.EQ.0) GO TO 125
    900 CONTINUE
--- 425,434 ----
        X(I) = W(IXOPT+I)
    175 FG(I) = W(IGOPT+I)
    180 CONTINUE
!       IF (LINMIN.GT.4) THEN
!         ILMNFL = 1
!         GO TO 940
!       ENDIF
        IF(STEEP) GO TO 5
        IF(IER.EQ.0) GO TO 125
    900 CONTINUE
***************
*** 453,464 ****
       *               XX(L20),NTB,XX(LNMR01),IX(INMR02),6)
        END IF
        call closc(7)
!       RETURN
!   980 CONTINUE
!       WRITE(6,9068)
!       RETURN
!   990 CONTINUE
!       WRITE(6,9408)
        RETURN
   9018 FORMAT('  LINE SEARCH ABANDONED ... PROBLEM WITH G')
   9028 FORMAT('  SEARCH DIRECTION IS UPHILL ')
--- 461,468 ----
       *               XX(L20),NTB,XX(LNMR01),IX(INMR02),6)
        END IF
        call closc(7)
!       IF (ITMOUT.EQ.1) WRITE(6,9068)
!       IF (ILMNFL.EQ.1) WRITE(6,9408)
        RETURN
   9018 FORMAT('  LINE SEARCH ABANDONED ... PROBLEM WITH G')
   9028 FORMAT('  SEARCH DIRECTION IS UPHILL ')
------------------------------------------------------------------------------

Temporary workarounds: 

     You can use the output coordinates from a minimization simulation
     that ended with one of the above conditions in a subsequent one
     step minimization run. Such a run will be short enough that neither
     the timeout nor the maximum LINMIN failure flags will be triggered.

Routines affected:

     SANDER Routine RUNMIN in file ...amber4/src/sander/runmin.f

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