diff --git a/src/qmmm/qmmm_geom.F b/src/qmmm/qmmm_geom.F index c0d5248bfe..e24126753b 100644 --- a/src/qmmm/qmmm_geom.F +++ b/src/qmmm/qmmm_geom.F @@ -199,6 +199,7 @@ subroutine qmmm_geom_init_neb(irtdb) character*255 prefix character*255 rstfile(2) character*255 geomname + character*255 energyname character*32 pname integer nbeads,i logical ofile @@ -270,11 +271,15 @@ subroutine qmmm_geom_init_neb(irtdb) call ga_sync() if(ofile) then geomname = ' ' + energyname = ' ' write(geomname,14) i + write(energyname,15) i call qmmm_geom_create_rst > (irtdb, > geomname, > filename0(1:inp_strlen(filename0))) + if(.not.rtdb_put(irtdb, energyname, mt_dbl, 1, 0d0)) + > call errquit(pname//' could not put into rtdb',282,0) else call errquit(pname//"cannot find"// > filename(1:inp_strlen(filename)),0,0) @@ -286,7 +291,8 @@ subroutine qmmm_geom_init_neb(irtdb) > write(*,*) "out",pname 13 format(a,i3.3,'.rst') - 14 format('neb_bead_',i6.6,":geom") + 14 format('bead_',i6.6,":geom") + 15 format('bead_',i6.6.":energy") end