********> bugfix.44 Correction Author: David A. Pearlman Correction Date: 7/08/92 Programs: GIBBS Severity: slight Problem: On some computers, under certain sets of conditions, the energy of the system could be reported every step in the output file (POUT), regardless of how frequently the user has actually requested this output be written. Affects: Many more energy reports than expected. There would be absolutely no effect on the actual simulation, which would be entirely correct. Cause: A flag related to allowing certain variables to be modified based on the value of lambda was not being properly initialized. (For more details on changing these variables with lambda, see the description of ALMSTP, variable 14c.7 in the Gibbs manual). Fix: Make the following change. (see 0README for a description of context diffs) ---To routine RUNMD in file giba.f ----------------------------------------- *** OLD giba.f --- NEW giba.f *************** *** 4949,4954 **** END IF END IF C IF (IFTIME.NE.0 .AND. WIDONE) THEN C C ----- Reset the ALM (lambda) array; Also set RESETI=.TRUE. so that --- 4949,4955 ---- END IF END IF C + IDCHK = 0 IF (IFTIME.NE.0 .AND. WIDONE) THEN C C ----- Reset the ALM (lambda) array; Also set RESETI=.TRUE. so that ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Temporary workarounds: If you are experiencing the erroneous behavior described above, you will have to install the fix described. Routines affected: GIBBS Routine RUNMD in file ...amber4/src/giba.f