********> bugfix.43 Correction Author: David A. Pearlman Correction Date: 6/06/92 Programs: GIBBS Severity: moderate Problem: Attempt to remove center of mass motion for a system run in vacuo might result in the run being immediately terminated with the spurious error message at startup: NTCM or NSCM set but no solute atoms Affects: Gibbs would stop almost immediately. The problem would be obvious. Cause: A previous bugfix (bugfix.26, rev. A) incorrectly used the value of an internal variable, NRP, before it was set. Fix: Make the following change. (see 0README for a description of context diffs) ---To routine MDREAD in file giba.f ----------------------------------------- (If making this change by hand, DO NOT apply it to a similar section of code in routine RUNMD - the RUNMD section is in capital letters, while this MDREAD section is in lower case.) *** OLD giba.f --- NEW giba.f *************** *** 1161,1167 **** c set/reset dependent vars c ------------------------------------ c ! nsolut = nrp if (ntt.eq.2 .or. ntt.eq.5) then if (nspstr.gt.0) nsolut = nspstr if (isolvp.gt.0) nsolut = isolvp --- 1161,1167 ---- c set/reset dependent vars c ------------------------------------ c ! nsolut = 1 if (ntt.eq.2 .or. ntt.eq.5) then if (nspstr.gt.0) nsolut = nspstr if (isolvp.gt.0) nsolut = isolvp ------------------------------------------------------------------------------ Temporary workarounds: None appropriate. The fix should be made and the code recompiled. Routines affected: GIBBS Routine MDREAD in file ...amber4/src/giba.f