Commit 57dfa51b authored by sjplimp's avatar sjplimp
Browse files

sync with GH 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15691 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent dc2bd269

doc/src/Section_commands.txt

+2 −2
Original line number Diff line number Diff line
@@ -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

+10 −0
Original line number Diff line number Diff line
@@ -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

+3 −3
Original line number Diff line number Diff line
@@ -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;

      }

tools/ch2lmp/charmm2lammps.pl

+220 −641

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tools/ch2lmp/example/1ac7.data

+3753 −3753

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