From 031077b4fa2c62d59da6720b68c7dd633eb87377 Mon Sep 17 00:00:00 2001
From: Stefan Paquay <stefanpaquay@gmail.com>
Date: Fri, 1 Jun 2018 17:19:53 -0400
Subject: [PATCH] Made enforce2d also set rotations to in-plane.
---
src/KOKKOS/fix_enforce2d_kokkos.cpp | 106 ++++++++++++++++++++++++----
src/KOKKOS/fix_enforce2d_kokkos.h | 15 ++--
2 files changed, 103 insertions(+), 18 deletions(-)
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp
index b5fb964ea8..88291ead6e 100644
--- a/src/KOKKOS/fix_enforce2d_kokkos.cpp
+++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp
@@ -12,13 +12,16 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
- Contributing authors: Stefan Paquay (Brandeis University)
+ Contributing authors: Stefan Paquay & Matthew Peterson (Brandeis University)
------------------------------------------------------------------------- */
#include "atom_masks.h"
#include "atom_kokkos.h"
+#include "comm.h"
+#include "error.h"
#include "fix_enforce2d_kokkos.h"
+
using namespace LAMMPS_NS;
@@ -30,14 +33,21 @@ FixEnforce2DKokkos<DeviceType>::FixEnforce2DKokkos(LAMMPS *lmp, int narg, char *
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
- datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK;
- datamask_modify = X_MASK | V_MASK | F_MASK;
+ datamask_read = X_MASK | V_MASK | F_MASK | OMEGA_MASK | MASK_MASK;
+ /* TORQUE_MASK | ANGMOM_MASK | */ // MASK_MASK;
+
+ datamask_modify = X_MASK | V_MASK | F_MASK | OMEGA_MASK; // |
+ /* TORQUE_MASK | ANGMOM_MASK */ ;
}
template <class DeviceType>
void FixEnforce2DKokkos<DeviceType>::setup(int vflag)
{
+ if( comm->me == 0 ){
+ fprintf(screen, "omega, angmom and torque flags are %d, %d, %d\n",
+ atomKK->omega_flag, atomKK->angmom_flag, atomKK->torque_flag );
+ }
post_force(vflag);
}
@@ -52,13 +62,71 @@ void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
v = atomKK->k_v.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
+ if( atomKK->omega_flag )
+ omega = atomKK->k_omega.view<DeviceType>();
+
+ if( atomKK->angmom_flag )
+ angmom = atomKK->k_angmom.view<DeviceType>();
+
+ if( atomKK->torque_flag )
+ torque = atomKK->k_torque.view<DeviceType>();
+
+
mask = atomKK->k_mask.view<DeviceType>();
int nlocal = atomKK->nlocal;
if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
- FixEnforce2DKokkosPostForceFunctor<DeviceType> functor(this);
- Kokkos::parallel_for(nlocal,functor);
+ int flag_mask = 0;
+ if( atomKK->omega_flag ) flag_mask |= 1;
+ if( atomKK->angmom_flag ) flag_mask |= 2;
+ if( atomKK->torque_flag ) flag_mask |= 4;
+
+ switch( flag_mask ){
+ case 0:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,0> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 1:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,0> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 2:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,0> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 3:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,0> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 4:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,1> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 5:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,1> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 6:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,1> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 7:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,1> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ default:
+ error->all(FLERR, "flag_mask outside of what it should be");
+ }
+
// Probably sync here again?
atomKK->sync(execution_space,datamask_read);
@@ -66,23 +134,33 @@ void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
for (int m = 0; m < nfixlist; m++)
flist[m]->enforce2d();
-
-
}
template <class DeviceType>
+template <int omega_flag, int angmom_flag, int torque_flag>
void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const
{
-
if (mask[i] & groupbit){
- v(i,2) = 0;
- x(i,2) = 0;
- f(i,2) = 0;
-
- // Add for omega, angmom, torque...
+ // x(i,2) = 0; // Enforce2d does not set x[2] to zero either... :/
+ v(i,2) = 0.0;
+ f(i,2) = 0.0;
+
+ if(omega_flag){
+ omega(i,0) = 0.0;
+ omega(i,1) = 0.0;
+ }
+
+ if(angmom_flag){
+ angmom(i,0) = 0.0;
+ angmom(i,1) = 0.0;
+ }
+
+ if(torque_flag){
+ torque(i,0) = 0.0;
+ torque(i,1) = 0.0;
+ }
}
-
}
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h
index 11cb213210..4130797f2c 100644
--- a/src/KOKKOS/fix_enforce2d_kokkos.h
+++ b/src/KOKKOS/fix_enforce2d_kokkos.h
@@ -37,8 +37,9 @@ class FixEnforce2DKokkos : public FixEnforce2D {
void setup(int);
void post_force(int);
+ template <int omega_flag, int angmom_flag, int torque_flag>
KOKKOS_INLINE_FUNCTION
- void post_force_item(int) const;
+ void post_force_item(const int i) const;
// void min_setup(int); Kokkos does not support minimization (yet)
// void min_post_force(int); Kokkos does not support minimization (yet)
@@ -50,20 +51,26 @@ class FixEnforce2DKokkos : public FixEnforce2D {
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_f_array f;
+ typename ArrayTypes<DeviceType>::t_v_array omega;
+ typename ArrayTypes<DeviceType>::t_v_array angmom;
+ typename ArrayTypes<DeviceType>::t_f_array torque;
+
typename ArrayTypes<DeviceType>::t_int_1d mask;
};
-template <class DeviceType>
-struct FixEnforce2DKokkosPostForceFunctor {
+template <class DeviceType, int omega_flag, int angmom_flag, int torque_flag>
+struct FixEnforce2DKokkosPostForceFunctor {
typedef DeviceType device_type;
FixEnforce2DKokkos<DeviceType> c;
FixEnforce2DKokkosPostForceFunctor(FixEnforce2DKokkos<DeviceType>* c_ptr):
c(*c_ptr) {c.cleanup_copy();};
+
KOKKOS_INLINE_FUNCTION
void operator()(const int i) const {
- c.post_force_item(i);
+ // c.template? Really C++?
+ c.template post_force_item <omega_flag, angmom_flag, torque_flag>(i);
}
};
--
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