From 8499e72cdc91684549d77f4e154103a2df33af61 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jul 2017 12:11:46 -0400
Subject: [PATCH] updates to USER-REAXC code in USER-OMP from Chris Knight.
addresses issues with multiple threads in use
---
src/USER-OMP/reaxc_bonds_omp.cpp | 2 +-
src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp | 8 --------
src/USER-OMP/reaxc_multi_body_omp.cpp | 9 ---------
src/USER-OMP/reaxc_nonbonded_omp.cpp | 9 ---------
src/USER-OMP/reaxc_torsion_angles_omp.cpp | 5 -----
src/USER-OMP/reaxc_valence_angles_omp.cpp | 9 ---------
6 files changed, 1 insertion(+), 41 deletions(-)
diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/USER-OMP/reaxc_bonds_omp.cpp
index d079db6674..2b7ab7e5e8 100644
--- a/src/USER-OMP/reaxc_bonds_omp.cpp
+++ b/src/USER-OMP/reaxc_bonds_omp.cpp
@@ -86,7 +86,7 @@ void BondsOMP( reax_system *system, control_params *control,
class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either, natoms,
+ system->pair_ptr->vflag_either, system->N,
system->pair_ptr->eatom, system->pair_ptr->vatom, thr);
#if defined(_OPENMP)
diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
index be1444824b..c6486ae8e6 100644
--- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
+++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
@@ -102,11 +102,6 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control,
class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
- pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either,
- natoms, system->pair_ptr->eatom,
- system->pair_ptr->vatom, thr);
-
/* loops below discover the Hydrogen bonds between i-j-k triplets.
here j is H atom and there has to be some bond between i and j.
Hydrogen bond is between j and k.
@@ -242,9 +237,6 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control,
{
data->my_en.e_hb += e_hb_thr;
}
-
- pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either, thr);
}
#ifdef OMP_TIMING
diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp
index 13d250750b..27779f8e85 100644
--- a/src/USER-OMP/reaxc_multi_body_omp.cpp
+++ b/src/USER-OMP/reaxc_multi_body_omp.cpp
@@ -59,7 +59,6 @@ void Atom_EnergyOMP( reax_system *system, control_params *control,
const double p_ovun7 = system->reax_param.gp.l[8];
const double p_ovun8 = system->reax_param.gp.l[9];
- const int natoms = system->n;
reax_list *bonds = (*lists) + BONDS;
double total_Elp = 0.0;
@@ -99,10 +98,6 @@ void Atom_EnergyOMP( reax_system *system, control_params *control,
pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
- pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either, natoms,
- system->pair_ptr->eatom, system->pair_ptr->vatom, thr);
-
#if defined(_OPENMP)
#pragma omp for schedule(guided)
#endif
@@ -280,10 +275,6 @@ void Atom_EnergyOMP( reax_system *system, control_params *control,
(workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b
}
}
-
- pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either, thr);
-
}
data->my_en.e_lp += total_Elp;
diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp
index 0c595e07df..d131195ca0 100644
--- a/src/USER-OMP/reaxc_nonbonded_omp.cpp
+++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp
@@ -87,10 +87,6 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
- pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either,
- natoms, system->pair_ptr->eatom,
- system->pair_ptr->vatom, thr);
e_core = 0;
e_vdW = 0;
e_lg = 0;
@@ -291,11 +287,6 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro
pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
- pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either,
- natoms, system->pair_ptr->eatom,
- system->pair_ptr->vatom, thr);
-
#if defined(_OPENMP)
#pragma omp for schedule(guided)
#endif
diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
index b6920c6709..4227f62763 100644
--- a/src/USER-OMP/reaxc_torsion_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
@@ -124,11 +124,6 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control,
pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
- pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either,
- system->N, system->pair_ptr->eatom,
- system->pair_ptr->vatom, thr);
-
#if defined(_OPENMP)
#pragma omp for schedule(static)
#endif
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp
index 888eeab4a1..6c15a529d3 100644
--- a/src/USER-OMP/reaxc_valence_angles_omp.cpp
+++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp
@@ -173,12 +173,6 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
- pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either,
- system->N, system->pair_ptr->eatom,
- system->pair_ptr->vatom, thr);
-
-
// Run through a minimal for(j<N) loop once to precompute offsets with safe number of threads
const int per_thread = thb_intrs->num_intrs / nthreads;
@@ -600,9 +594,6 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
Set_End_Index(pi, my_offset, thb_intrs );
} // for(pi)
} // for(j)
-
- pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
- system->pair_ptr->vflag_either, thr);
} // end omp parallel
data->my_en.e_ang = total_Eang;
--
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