Merge pull request #190 from akohlmey/small-bufixes-and-enhancements

Small bufixes and enhancements

doc/src/Section_commands.txt

@@ -896,7 +896,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "lubricate/poly (o)"_pair_lubricate.html,
 "lubricateU"_pair_lubricateU.html,
 "lubricateU/poly"_pair_lubricateU.html,
-"meam (o)"_pair_meam.html,
+"meam"_pair_meam.html,
 "mie/cut (o)"_pair_mie.html,
 "morse (got)"_pair_morse.html,
 "nb3b/harmonic (o)"_pair_nb3b_harmonic.html,
@@ -956,7 +956,7 @@ package"_Section_start.html#start_3.
 "lj/sdk/coul/long (go)"_pair_sdk.html,
 "lj/sdk/coul/msm (o)"_pair_sdk.html,
 "lj/sf (o)"_pair_lj_sf.html,
-"meam/spline"_pair_meam_spline.html,
+"meam/spline (o)"_pair_meam_spline.html,
 "meam/sw/spline"_pair_meam_sw_spline.html,
 "mgpt"_pair_mgpt.html,
 "morse/smooth/linear"_pair_morse.html,

lib/meam/meam_setup_done.F

@@ -183,6 +183,16 @@ c
       real*8, external :: zbl
       real*8, external :: compute_phi
 
+c check for previously allocated arrays and free them
+      if(allocated(phir)) deallocate(phir)
+      if(allocated(phirar)) deallocate(phirar)
+      if(allocated(phirar1)) deallocate(phirar1)
+      if(allocated(phirar2)) deallocate(phirar2)
+      if(allocated(phirar3)) deallocate(phirar3)
+      if(allocated(phirar4)) deallocate(phirar4)
+      if(allocated(phirar5)) deallocate(phirar5)
+      if(allocated(phirar6)) deallocate(phirar6)
+
 c allocate memory for array that defines the potential
       allocate(phir(nr,(neltypes*(neltypes+1))/2))
 

src/fix_tmd.cpp

@@ -460,9 +460,9 @@ void FixTMD::readfile(char *file)
       else
         n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z);
 
-      if (n < 0 && me == 0) {
-        error->warning(FLERR,"Ignoring empty or incorrectly formatted"
-                             " line in target file");
+      if (n < 0) {
+        if (me == 0) error->warning(FLERR,"Ignoring empty or incorrectly"
+                                    " formatted line in target file");
         bufptr = next + 1;
         continue;
       }