********> bugfix.58

Author: Kevin Bryson
Date: 6/9/93

Program: Sander

Severity: minor

Problem : Sanders intermediate calculation of RMS is incorrect. Reports
	  the RMS value for step N-1 against step N.

Fix: make the following changes to sander/runmin.f

*** NEW runmin.f
--- OLD runmin.f
***************
*** 163,168 ****
--- 165,172 ----
        CALL FORCE(xx,ix,ih,X,FG,ENE,VIR,IMES)
        F = ENE(1)
        NTNB = 0
+       SUM = DDOTP(N,FG,FG)
+       RMS = SQRT(SUM)/FNQ
  C
  C     ----- PRINT THE INTERMEDIATE RESULTS -----
  C
***************
*** 171,177 ****
        call grdmax(n,fg,iatmax,fdmax)
        iatmax = (iatmax-1)/3 + 1
        labmax = igraph(iatmax)
-       IF(NCALLS.EQ.1) RMS = SQRT(DDOTP(N,FG,FG))/FNQ
        call opinfo(7)
        CALL PRINTE(NCALLS,RMS,FDMAX,ENE,iatmax,labmax)
        IF (INMR.GT.0) THEN
--- 175,180 ----
***************
*** 191,198 ****
        NSTCYC = NSTCYC+1
        IF(NSTCYC.GT.MSTCYC) GO TO 380
  C
-       SUM = DDOTP(N,FG,FG)
-       RMS = SQRT(SUM)/FNQ
        IF(DXST.LE.CRITS) DXST = DXSTM
        DXST = DXST/2.0D0
        IF(F.LT.FOLD) DXST = DXST*2.4D0
--- 197,202 ----
***************
*** 240,249 ****
        IF(ITERC.GT.0) GO TO 80
  C
     20 GNEW = 0.0D0
-       SUM = 0.0D0
        GNEW = DDOTP(N,W,FG)
-       SUM  = DDOTP(N,FG,FG)
-       RMS = SQRT(SUM)/FNQ
        IF(NEWSTR .OR. NCALLS.EQ.1) GO TO 35
        FCH = F-FMIN
  C
--- 244,250 ----
***************

Workaround: correct the step number when evaluating RMS reports.

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