Index: test/c41test/ndmc.inp =================================================================== --- test/c41test/ndmc.inp (revision 602) +++ test/c41test/ndmc.inp (revision 603) @@ -75,6 +75,9 @@ skipe all excl dmc ! Compute only dmc term energy + +set newdmc = ?dmc + test first select all end tol 0.01 calc nviol = 3 * ?natom - ?nok coor force @@ -90,7 +93,7 @@ set rhodif 0.0 ! Find average magnitude of force difference calc fdiff = ( ?xmax - ?xmin + ?ymax - ?ymin + ?zmax - ?zmin ) / ( 2 * 3 ) -calc ediff = ?dmc - @edmcons +calc ediff = @newdmc - @edmcons if ?mynode .eq. 0 calc rhodif = ?dmrho - @dmrho calc ftol = @tol * 10 ! since pdb forces read in only have 3 decimal places Index: source/dynamc/dcntrl.src =================================================================== --- source/dynamc/dcntrl.src (revision 602) +++ source/dynamc/dcntrl.src (revision 603) @@ -1060,6 +1060,13 @@ #endif ! + ! these variables must be initialized + ! for input scripts that run dyna with + ! 0 nstep or mpi deadlocks will occur + jhlast = 0 + qbroadc = .false. + qbroadv = .false. + #if KEY_DOMDEC==1 if (q_domdec) then atfrst = 1