From 86fc7d455cacf6e74db9bf63e3a0dd9f3bc8187e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 22 Mar 2016 00:17:14 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14767
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/accelerator_intel.h | 3 +--
src/input.cpp | 7 -------
src/integrate.cpp | 6 +++---
src/min.cpp | 7 +++++++
src/neighbor.cpp | 6 ++++++
5 files changed, 17 insertions(+), 12 deletions(-)
diff --git a/src/accelerator_intel.h b/src/accelerator_intel.h
index 9398a06f15..fab07989ff 100644
--- a/src/accelerator_intel.h
+++ b/src/accelerator_intel.h
@@ -24,7 +24,6 @@
#ifdef LMP_INTEL_OFFLOAD
#ifdef __INTEL_OFFLOAD
template <class flt_t, class acc_t> friend class IntelBuffers;
- inline int * special_flag_alloc() { return special_flag; }
#endif
#endif
@@ -32,7 +31,7 @@
void *fix_intel;
template <class flt_t, class acc_t>
- void bin_atoms(void *, int *);
+ void bin_atoms(void *, int *, int *);
template <class flt_t, class acc_t, int, int>
void hbni(const int, NeighList *, void *, const int, const int, void *,
diff --git a/src/input.cpp b/src/input.cpp
index a387206241..3ceb906911 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1605,13 +1605,6 @@ void Input::package()
modify->add_fix(2+narg,fixarg);
delete [] fixarg;
- // set integrator = verlet/intel
- // -sf intel does same thing in Update constructor via suffix
-
- char *str;
- str = (char *) "verlet/intel";
- update->create_integrate(1,&str,0);
-
} else error->all(FLERR,"Illegal package command");
}
diff --git a/src/integrate.cpp b/src/integrate.cpp
index b825a19784..db71ef563c 100644
--- a/src/integrate.cpp
+++ b/src/integrate.cpp
@@ -57,9 +57,9 @@ void Integrate::init()
// should add checks:
// for any acceleration package that has its own integrate/minimize
// in case input script has reset the run or minimize style explicitly
- // e.g. invalid to have intel pair style with non-intel verlet
- // but OK to have intel verlet with non intel pair style (just warn)
- // ditto for USER-CUDA and KOKKOS package verlet with their pair, fix, etc
+ // e.g. invalid to have kokkos pair style with non-kokkos verlet
+ // but OK to have kokkos verlet with non kokkos pair style (just warn)
+ // ditto for USER-CUDA package verlet with their pair, fix, etc
// making these checks would require all the pair, fix, etc styles have
// cuda, kokkos, intel flags
}
diff --git a/src/min.cpp b/src/min.cpp
index a6cdfcc5fe..5cdd5428de 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -274,6 +274,7 @@ void Min::setup()
else force->kspace->compute_dummy(eflag,vflag);
}
+ modify->pre_reverse(eflag,vflag);
if (force->newton) comm->reverse_comm();
// update per-atom minimization variables stored by pair styles
@@ -354,6 +355,7 @@ void Min::setup_minimal(int flag)
else force->kspace->compute_dummy(eflag,vflag);
}
+ modify->pre_reverse(eflag,vflag);
if (force->newton) comm->reverse_comm();
// update per-atom minimization variables stored by pair styles
@@ -513,6 +515,11 @@ double Min::energy_force(int resetflag)
timer->stamp(Timer::KSPACE);
}
+ if (modify->n_pre_reverse) {
+ modify->pre_reverse(eflag,vflag);
+ timer->stamp(Timer::MODIFY);
+ }
+
if (force->newton) {
comm->reverse_comm();
timer->stamp(Timer::COMM);
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index f2d355db04..206bd7ba91 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1818,7 +1818,13 @@ void Neighbor::setup_bins()
if (mbins > maxhead) {
maxhead = mbins;
memory->destroy(binhead);
+
+ // USER-INTEL package requires one additional element
+ #if defined(LMP_USER_INTEL)
+ memory->create(binhead,maxhead + 1,"neigh:binhead");
+ #else
memory->create(binhead,maxhead,"neigh:binhead");
+ #endif
}
// create stencil of bins to search over in neighbor list construction
--
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