Unverified Commit a57a8a87 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #2129 from akohlmey/collected-small-changes 

Collected small changes for the next patch release
parents 12386945 04d7eacc

lib/kokkos/Makefile.kokkos

+4 −0
Original line number Original line Diff line number Diff line
@@ -4,7 +4,11 @@ 
ifndef KOKKOS_PATH

ifndef KOKKOS_PATH

  KOKKOS_PATH=../../lib/kokkos

  KOKKOS_PATH=../../lib/kokkos

endif

endif



CXXFLAGS=$(CCFLAGS)

CXXFLAGS=$(CCFLAGS)

ifeq ($(mode),shared)

CXXFLAGS += $(SHFLAGS)

endif





KOKKOS_VERSION_MAJOR = 3

KOKKOS_VERSION_MAJOR = 3

KOKKOS_VERSION_MINOR = 1

KOKKOS_VERSION_MINOR = 1

src/KOKKOS/pair_kokkos.h

+2 −1
Original line number Original line Diff line number Diff line
@@ -51,7 +51,8 @@ struct DoCoul<1> { 




//Specialisation for Neighborlist types Half, HalfThread, Full

//Specialisation for Neighborlist types Half, HalfThread, Full

template <class PairStyle, int NEIGHFLAG, bool STACKPARAMS, class Specialisation = void>

template <class PairStyle, int NEIGHFLAG, bool STACKPARAMS, class Specialisation = void>

struct PairComputeFunctor  {

class PairComputeFunctor  {

 public:

  typedef typename PairStyle::device_type device_type ;

  typedef typename PairStyle::device_type device_type ;

  typedef ArrayTypes<device_type> AT;

  typedef ArrayTypes<device_type> AT;

src/MANYBODY/pair_bop.cpp

+10 −6
Original line number Original line Diff line number Diff line
@@ -5183,12 +5183,14 @@ void _noopt PairBOP::read_table(char *filename) 
      if(rcut3[i]>rcutall)

      if(rcut3[i]>rcutall)

        rcutall=rcut3[i];

        rcutall=rcut3[i];

      rcutsq[i]=rcut[i]*rcut[i];

      rcutsq[i]=rcut[i]*rcut[i];

      rcutsq3[i]=rcut3[i]*rcut3[i];

      dr[i]=rcut[i]/((double)nr-1.0);

      dr[i]=rcut[i]/((double)nr-1.0);

      rdr[i]=1.0/dr[i];

      rdr[i]=1.0/dr[i];

      if (nws==3) {

        rcutsq3[i]=rcut3[i]*rcut3[i];

        dr3[i]=rcut3[i]/((double)nr-1.0);

        dr3[i]=rcut3[i]/((double)nr-1.0);

        rdr3[i]=1.0/dr3[i];

        rdr3[i]=1.0/dr3[i];

      }

      }

    }

    rctroot=rcutall;

    rctroot=rcutall;

    dtheta=2.0/((double)ntheta-1.0);

    dtheta=2.0/((double)ntheta-1.0);

    rdtheta=1.0/dtheta;

    rdtheta=1.0/dtheta;
@@ -5273,10 +5275,12 @@ void _noopt PairBOP::read_table(char *filename) 
        pRepul4[i][k]=pRepul1[i][k]/dr[i];

        pRepul4[i][k]=pRepul1[i][k]/dr[i];

        pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i];

        pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i];

        pRepul6[i][k]=3.0*pRepul3[i][k]/dr[i];

        pRepul6[i][k]=3.0*pRepul3[i][k]/dr[i];

        if (nws==3) {

          pLong4[i][k]=pLong1[i][k]/dr3[i];

          pLong4[i][k]=pLong1[i][k]/dr3[i];

          pLong5[i][k]=2.0*pLong2[i][k]/dr3[i];

          pLong5[i][k]=2.0*pLong2[i][k]/dr3[i];

          pLong6[i][k]=3.0*pLong3[i][k]/dr3[i];

          pLong6[i][k]=3.0*pLong3[i][k]/dr3[i];

        }

        }

      }

      for(k=0;k<nBOt;k++) {

      for(k=0;k<nBOt;k++) {

        FsigBO4[i][k]=FsigBO1[i][k]/dBO;

        FsigBO4[i][k]=FsigBO1[i][k]/dBO;

        FsigBO5[i][k]=2.0*FsigBO2[i][k]/dBO;

        FsigBO5[i][k]=2.0*FsigBO2[i][k]/dBO;

src/MANYBODY/pair_tersoff.cpp

+8 −4
Original line number Original line Diff line number Diff line
@@ -524,10 +524,14 @@ void PairTersoff::setup_params() 
    params[m].cut = params[m].bigr + params[m].bigd;

    params[m].cut = params[m].bigr + params[m].bigd;

    params[m].cutsq = params[m].cut*params[m].cut;

    params[m].cutsq = params[m].cut*params[m].cut;





    if (params[m].powern > 0.0) {

      params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern);

      params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern);

      params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern);

      params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern);

      params[m].c3 = 1.0/params[m].c2;

      params[m].c3 = 1.0/params[m].c2;

      params[m].c4 = 1.0/params[m].c1;

      params[m].c4 = 1.0/params[m].c1;

    } else {

      params[m].c1 = params[m].c2 = params[m].c3 = params[m].c4 = 0.0;

    }

  }

  }





  // set cutmax to max of all params

  // set cutmax to max of all params

src/MANYBODY/pair_tersoff_mod.cpp

+4 −2
Original line number Original line Diff line number Diff line
@@ -178,8 +178,10 @@ void PairTersoffMOD::setup_params() 
    params[m].cut = params[m].bigr + params[m].bigd;

    params[m].cut = params[m].bigr + params[m].bigd;

    params[m].cutsq = params[m].cut*params[m].cut;

    params[m].cutsq = params[m].cut*params[m].cut;





    if (params[m].powern > 0.0) {

      params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern);

      params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern);

      params[m].ca4 = 1.0/params[m].ca1;

      params[m].ca4 = 1.0/params[m].ca1;

    } else params[m].ca1 = params[m].ca4 = 0.0;

  }

  }





  // set cutmax to max of all params

  // set cutmax to max of all params

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