Loading lib/kokkos/Makefile.kokkos +4 −0 Original line number Diff line number Diff line Loading @@ -4,7 +4,11 @@ ifndef KOKKOS_PATH KOKKOS_PATH=../../lib/kokkos endif CXXFLAGS=$(CCFLAGS) ifeq ($(mode),shared) CXXFLAGS += $(SHFLAGS) endif KOKKOS_VERSION_MAJOR = 3 KOKKOS_VERSION_MINOR = 1 Loading src/KOKKOS/pair_kokkos.h +2 −1 Original line number Diff line number Diff line Loading @@ -51,7 +51,8 @@ struct DoCoul<1> { //Specialisation for Neighborlist types Half, HalfThread, Full template <class PairStyle, int NEIGHFLAG, bool STACKPARAMS, class Specialisation = void> struct PairComputeFunctor { class PairComputeFunctor { public: typedef typename PairStyle::device_type device_type ; typedef ArrayTypes<device_type> AT; Loading src/MANYBODY/pair_bop.cpp +10 −6 Original line number Diff line number Diff line Loading @@ -5075,12 +5075,14 @@ void _noopt PairBOP::read_table(char *filename) if(rcut3[i]>rcutall) rcutall=rcut3[i]; rcutsq[i]=rcut[i]*rcut[i]; rcutsq3[i]=rcut3[i]*rcut3[i]; dr[i]=rcut[i]/((double)nr-1.0); rdr[i]=1.0/dr[i]; if (format == 3) { rcutsq3[i]=rcut3[i]*rcut3[i]; dr3[i]=rcut3[i]/((double)nr-1.0); rdr3[i]=1.0/dr3[i]; } } rctroot=rcutall; dtheta=2.0/((double)ntheta-1.0); Loading Loading @@ -5170,10 +5172,12 @@ void _noopt PairBOP::read_table(char *filename) pRepul4[i][k]=pRepul1[i][k]/dr[i]; pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i]; pRepul6[i][k]=3.0*pRepul3[i][k]/dr[i]; if (format == 3) { pLong4[i][k]=pLong1[i][k]/dr3[i]; pLong5[i][k]=2.0*pLong2[i][k]/dr3[i]; pLong6[i][k]=3.0*pLong3[i][k]/dr3[i]; } } for (int k=0; k < nBOt; k++) { FsigBO4[i][k]=FsigBO1[i][k]/dBO; FsigBO5[i][k]=2.0*FsigBO2[i][k]/dBO; Loading src/MANYBODY/pair_tersoff.cpp +8 −4 Original line number Diff line number Diff line Loading @@ -524,10 +524,14 @@ void PairTersoff::setup_params() params[m].cut = params[m].bigr + params[m].bigd; 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].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].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 Loading src/MANYBODY/pair_tersoff_mod.cpp +4 −2 Original line number Diff line number Diff line Loading @@ -178,8 +178,10 @@ void PairTersoffMOD::setup_params() params[m].cut = params[m].bigr + params[m].bigd; 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].ca4 = 1.0/params[m].ca1; } else params[m].ca1 = params[m].ca4 = 0.0; } // set cutmax to max of all params Loading Loading
lib/kokkos/Makefile.kokkos +4 −0 Original line number Diff line number Diff line Loading @@ -4,7 +4,11 @@ ifndef KOKKOS_PATH KOKKOS_PATH=../../lib/kokkos endif CXXFLAGS=$(CCFLAGS) ifeq ($(mode),shared) CXXFLAGS += $(SHFLAGS) endif KOKKOS_VERSION_MAJOR = 3 KOKKOS_VERSION_MINOR = 1 Loading
src/KOKKOS/pair_kokkos.h +2 −1 Original line number Diff line number Diff line Loading @@ -51,7 +51,8 @@ struct DoCoul<1> { //Specialisation for Neighborlist types Half, HalfThread, Full template <class PairStyle, int NEIGHFLAG, bool STACKPARAMS, class Specialisation = void> struct PairComputeFunctor { class PairComputeFunctor { public: typedef typename PairStyle::device_type device_type ; typedef ArrayTypes<device_type> AT; Loading
src/MANYBODY/pair_bop.cpp +10 −6 Original line number Diff line number Diff line Loading @@ -5075,12 +5075,14 @@ void _noopt PairBOP::read_table(char *filename) if(rcut3[i]>rcutall) rcutall=rcut3[i]; rcutsq[i]=rcut[i]*rcut[i]; rcutsq3[i]=rcut3[i]*rcut3[i]; dr[i]=rcut[i]/((double)nr-1.0); rdr[i]=1.0/dr[i]; if (format == 3) { rcutsq3[i]=rcut3[i]*rcut3[i]; dr3[i]=rcut3[i]/((double)nr-1.0); rdr3[i]=1.0/dr3[i]; } } rctroot=rcutall; dtheta=2.0/((double)ntheta-1.0); Loading Loading @@ -5170,10 +5172,12 @@ void _noopt PairBOP::read_table(char *filename) pRepul4[i][k]=pRepul1[i][k]/dr[i]; pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i]; pRepul6[i][k]=3.0*pRepul3[i][k]/dr[i]; if (format == 3) { pLong4[i][k]=pLong1[i][k]/dr3[i]; pLong5[i][k]=2.0*pLong2[i][k]/dr3[i]; pLong6[i][k]=3.0*pLong3[i][k]/dr3[i]; } } for (int k=0; k < nBOt; k++) { FsigBO4[i][k]=FsigBO1[i][k]/dBO; FsigBO5[i][k]=2.0*FsigBO2[i][k]/dBO; Loading
src/MANYBODY/pair_tersoff.cpp +8 −4 Original line number Diff line number Diff line Loading @@ -524,10 +524,14 @@ void PairTersoff::setup_params() params[m].cut = params[m].bigr + params[m].bigd; 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].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].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 Loading
src/MANYBODY/pair_tersoff_mod.cpp +4 −2 Original line number Diff line number Diff line Loading @@ -178,8 +178,10 @@ void PairTersoffMOD::setup_params() params[m].cut = params[m].bigr + params[m].bigd; 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].ca4 = 1.0/params[m].ca1; } else params[m].ca1 = params[m].ca4 = 0.0; } // set cutmax to max of all params Loading
