From b08abd4a809df5b12bf9e9abca796873742e5d75 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 28 Aug 2023 11:06:07 -0500 Subject: [PATCH] Updated Install.sh and cleaned up --- src/KOKKOS/Install.sh | 4 ++++ src/KOKKOS/pair_yukawa_colloid_kokkos.cpp | 9 ++++----- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 766daaff19..0a5bb398aa 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -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 diff --git a/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp b/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp index ca491a3800..04eb5ab657 100644 --- a/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_colloid_kokkos.cpp @@ -210,7 +210,7 @@ void PairYukawaColloidKokkos::compute(int eflag_in, int vflag_in) } } - +/* ---------------------------------------------------------------------- */ template template @@ -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)));