small bug fixes

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15527 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-31 20:26:15 +00:00
parent e3d0a32272
commit 083ff54c0c
34 changed files with 91 additions and 66 deletions
--- a/lib/meam/meam_setup_done.F
+++ b/lib/meam/meam_setup_done.F
@ -438,9 +438,17 @@ c     use precomputed values
          rho0_2 = rho0_meam(b)*Z2*G2
        endif
        Gam1 = (t11av*rho11+t21av*rho21+t31av*rho31)
-        Gam1 = Gam1/(rho01*rho01)
+        if (rho01 < 1.0d-14) then
+          Gam1 = 0.0d0
+        else
+          Gam1 = Gam1/(rho01*rho01)
+        endif
        Gam2 = (t12av*rho12+t22av*rho22+t32av*rho32)
-        Gam2 = Gam2/(rho02*rho02)
+        if (rho02 < 1.0d-14) then
+          Gam2 = 0.0d0
+        else
+          Gam2 = Gam2/(rho02*rho02)
+        endif
        call G_gam(Gam1,ibar_meam(a),gsmooth_factor,G1,errorflag)
        call G_gam(Gam2,ibar_meam(b),gsmooth_factor,G2,errorflag)
        if (mix_ref_t.eq.1) then