AMBER Archive (2002)

Subject: Re: again about sander_classic Amber 6.0

From: David Case (case_at_scripps.edu)
Date: Wed May 22 2002 - 10:15:06 CDT

On Wed, May 22, 2002, Nikolai Smolin wrote:

> I set
> ntwv=100, ntwvm=0,
> ntwx=100, ntwxm=0,
> ntwe=100, ntwem=0,
> And after simulation I have *.mdcrd and *.mden with all information
> about trajectory and energy, but emty *.mdvel.
>

Make the following change to runmd.f:

*** runmd.f Tue Aug 3 11:13:18 1999
--- runmd.f.new Wed May 22 08:11:34 2002
***************
*** 1114,1120 ****
  c For simplicity for now, an allgatherv is done...
  c
          if ( (plevel .eq. 1 .and. NTP .gt. 0) .or.
! . (NTWV.GT.0 .AND. NTWV.LE.NTWVM) .or.
       . (NSTEP+1 .ge. NSTLIM) .or.
       . (mod(nstep+1,nscm).eq.0) ) then
  # ifdef CSPP
--- 1114,1120 ----
  c For simplicity for now, an allgatherv is done...
  c
          if ( (plevel .eq. 1 .and. NTP .gt. 0) .or.
! . (NTWV.GT.0 .AND. NTWV.GE.NTWVM) .or.
       . (NSTEP+1 .ge. NSTLIM) .or.
       . (mod(nstep+1,nscm).eq.0) ) then
  # ifdef CSPP
***************
*** 1359,1365 ****
  C
  c IF (NTWV.GT.0 .AND. NTWV.LE.NTWVM) THEN changed 9/95 -- dap
           IF (NTWV.GT.0 .and. nstep.ge.ntwvm) THEN
! IF (NTWV.LE.NTWVM .AND. MOD(NSTEP,NTWV).EQ.0)
       + CALL CORPAC(V,NRX0,NRX,13,LOUTFM)
           ENDIF
  C
--- 1359,1365 ----
  C
  c IF (NTWV.GT.0 .AND. NTWV.LE.NTWVM) THEN changed 9/95 -- dap
           IF (NTWV.GT.0 .and. nstep.ge.ntwvm) THEN
! IF (MOD(NSTEP,NTWV).EQ.0)
       + CALL CORPAC(V,NRX0,NRX,13,LOUTFM)
           ENDIF
  C

(In the seven years since dap made this change, this is the first time this
bug has been reported. I think that shows how often people save
velocities...I know I never have.)

...thanks for the report....dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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