ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Updated Install.sh and cleaned up

Browse Source
This commit is contained in:
Trung Nguyen
2023-08-28 11:06:07 -05:00
parent 4ef9f70bfe
commit b08abd4a80
2 changed files with 8 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/KOKKOS/Install.sh
View File

@ -127,6 +127,8 @@ action fix_dt_reset_kokkos.cpp
action fix_dt_reset_kokkos.h
action fix_enforce2d_kokkos.cpp
action fix_enforce2d_kokkos.h
action fix_efield_kokkos.cpp
action fix_efield_kokkos.h
action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp
action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h
action fix_freeze_kokkos.cpp fix_freeze.cpp
@ -171,6 +173,8 @@ action fix_shake_kokkos.cpp fix_shake.cpp
action fix_shake_kokkos.h fix_shake.h
action fix_shardlow_kokkos.cpp fix_shardlow.cpp
action fix_shardlow_kokkos.h fix_shardlow.h
action fix_spring_self_kokkos.cpp
action fix_spring_self_kokkos.h
action fix_viscous_kokkos.cpp
action fix_viscous_kokkos.h
action fix_wall_gran_kokkos.cpp fix_wall_gran.cpp

9
src/KOKKOS/pair_yukawa_colloid_kokkos.cpp
View File

@ -210,7 +210,7 @@ void PairYukawaColloidKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<bool STACKPARAMS, class Specialisation>
@ -227,11 +227,10 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
const F_FLOAT aa = STACKPARAMS ? m_params[itype][jtype].a
: params(itype,jtype).a;
// U = a * exp(-kappa*r-(radi+radj)) / kappa
// f = a * exp(-kappa*r)
// U = a * exp(-kappa*(r-(radi+radj))) / kappa
// f = -dU/dr = a * exp(-kappa*r)
// f/r = a * exp(-kappa*r) / r
const F_FLOAT rinv = 1.0 / rr;
const F_FLOAT rinv2 = rinv*rinv;
const F_FLOAT screening = exp(-kappa*(rr-(radi+radj)));
const F_FLOAT forceyukawa = aa * screening;
const F_FLOAT fpair = forceyukawa * rinv;
@ -255,7 +254,7 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
const F_FLOAT offset = STACKPARAMS ? m_params[itype][jtype].offset
: params(itype,jtype).offset;
// U = a * exp(-kappa*r) / kappa
// U = a * exp(-kappa*(r-(radi+radj))) / kappa
const F_FLOAT rinv = 1.0 / rr;
const F_FLOAT screening = exp(-kappa*(rr-(radi+radj)));