********>Bugfix 34: Author: Ross Walker Date: April 22, 2010 Programs: pmemd Description: Fix issues introduce by an erroneous bugfix.31 that was not produced against up to date source. Without this bugfix you may receive MPI errors about a truncated broadcast. Also fix an issue caused by bugfix.26 that could result in GB simulations run on IA64 architectures ignoring the value set for cut. Use this patch in amber10/src/pmemd/src/ ------------------------------------------------------------------------------ --- prmtop_dat.fpp 2010-04-22 15:28:06.000000000 -0700 +++ prmtop_dat.fpp 2010-04-22 15:29:55.000000000 -0700 @@ -33,19 +33,19 @@ ifbox, ifcap, nspm, numextra, ncopy, nttyp, & !20 bonda_idx, anglea_idx, diheda_idx, & !23 gbl_bond_allocsize, gbl_angle_allocsize, & !25 - gbl_dihed_allocsize, next_mult_fac, & !26 - nub, nubtypes, & !28 - nimphi, nimprtyp, & !30 - gbl_angle_ub_allocsize, gbl_dihed_imp_allocsize,& !32 - cmap_term_count, cmap_type_count, & !34 - gbl_cmap_allocsize !35 + gbl_dihed_allocsize, next_mult_fac, & !27 + nub, nubtypes, & !29 + nimphi, nimprtyp, & !31 + gbl_angle_ub_allocsize, gbl_dihed_imp_allocsize,& !33 + cmap_term_count, cmap_type_count, & !35 + gbl_cmap_allocsize !36 common / prmtop_int / natom, ntypes, nbonh, ntheth, nphih, next, nres, & nbona, ntheta, nphia, numbnd, numang, nptra, nphb, & ifbox, ifcap, nspm, numextra, ncopy, nttyp, & bonda_idx, anglea_idx, diheda_idx, & gbl_bond_allocsize, gbl_angle_allocsize, & - gbl_dihed_allocsize, & + gbl_dihed_allocsize, next_mult_fac, & nub, nubtypes, & nimphi, nimprtyp, & gbl_angle_ub_allocsize, gbl_dihed_imp_allocsize, & --- gb_ene.fpp 2010-04-22 16:27:56.000000000 -0700 +++ gb_ene.fpp 2010-04-22 16:28:08.000000000 -0700 @@ -2045,6 +2045,8 @@ yij = yi - crd(3 * j - 1) zij = zi - crd(3 * j) r2 = xij * xij + yij * yij + zij * zij + if (r2 .gt. cut2) cycle + if (.not. onstep .and. r2 .gt. cut_inner2) cycle icount = icount + 1 jj(icount) = j r2x(icount) = r2 ------------------------------------------------------------------------------ Temporary Workarounds: None