Commit 7732b4f0 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2051 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent c0e74662

src/GRANULAR/pair_gran_hertzian.cpp

+1 −0
Original line number Diff line number Diff line
@@ -32,6 +32,7 @@ using namespace LAMMPS_NS; 


PairGranHertzian::PairGranHertzian(LAMMPS *lmp) : PairGranHistory(lmp)

{

  no_virial_compute = 1;

  history = 1;

}

src/GRANULAR/pair_gran_history.cpp

+1 −0
Original line number Diff line number Diff line
@@ -46,6 +46,7 @@ using namespace LAMMPS_NS; 
PairGranHistory::PairGranHistory(LAMMPS *lmp) : Pair(lmp)

{

  single_enable = 0;

  no_virial_compute = 1;

  history = 1;

  fix_history = NULL;

}

src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp

+2 −1
Original line number Diff line number Diff line
@@ -54,6 +54,7 @@ PairLJCutCoulLongTIP4P::PairLJCutCoulLongTIP4P(LAMMPS *lmp) : 
  PairLJCutCoulLong(lmp)

{

  single_enable = 0;

  no_virial_compute = 1;

}



/* ---------------------------------------------------------------------- */
@@ -75,7 +76,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag) 
  float rsq;

  int *int_rsq = (int *) &rsq;



  // if vflag_global = 2, reset vflag as if vflag_global = 1

  // if global component of incoming vflag = 2, reset vflag as if it were 1

  // necessary since TIP4P cannot compute virial as F dot r

  // due to find_M() finding bonded H atoms which are not near O atom

src/finish.cpp

+3 −6
Original line number Diff line number Diff line
@@ -256,14 +256,11 @@ void Finish::end(int flag) 
    if (me == 0) {

      if (screen) {

	fprintf(screen,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);

	fprintf(screen,"FFT Gflps 3d 1d-only = %g %g\n",flop3,flop1);

	fprintf(screen,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);

      }

      if (logfile) {

	fprintf(logfile,"FFT time (%% of Kspce) = %g (%g)\n",

		time3d,time3d/time_kspace*100.0);

	fprintf(logfile,"FFT Gflps 3d 1d-only = %g %g\n",

		nflops/1.0e9/(time3d/4.0/nsteps),

		nflops/1.0e9/(time1d/4.0/nsteps));

	fprintf(logfile,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);

	fprintf(logfile,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);

      }

    }

  }

src/pair.cpp

+1 −0
Original line number Diff line number Diff line
@@ -55,6 +55,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) 
  single_enable = 1;

  respa_enable = 0;

  one_coeff = 0;

  no_virial_compute = 0;



  // pair_modify settings

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