From bea0a3091d0b77bead59ca25b23926bd4acbb09b Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Mon, 15 Oct 2018 10:25:39 -0700
Subject: [PATCH] Fix to allow suffix and pair hybrid to work together with
USER-INTEL.
---
src/USER-INTEL/fix_intel.cpp | 37 +++++++++++-------------------------
src/USER-INTEL/fix_intel.h | 2 +-
2 files changed, 12 insertions(+), 27 deletions(-)
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index e0865f0431..b305590729 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -65,6 +65,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
_nbor_pack_width = 1;
_three_body_neighbor = 0;
+ _pair_intel_count = 0;
_hybrid_nonpair = 0;
_precision_mode = PREC_MODE_MIXED;
@@ -312,22 +313,14 @@ void FixIntel::init()
}
#endif
- int nstyles = 0;
+ const int nstyles = _pair_intel_count;
if (force->pair_match("hybrid", 1) != NULL) {
_pair_hybrid_flag = 1;
- PairHybrid *hybrid = (PairHybrid *) force->pair;
- for (int i = 0; i < hybrid->nstyles; i++)
- if (strstr(hybrid->keywords[i], "/intel") != NULL)
- nstyles++;
if (force->newton_pair != 0 && force->pair->no_virial_fdotr_compute)
error->all(FLERR,
"Intel package requires fdotr virial with newton on.");
} else if (force->pair_match("hybrid/overlay", 1) != NULL) {
_pair_hybrid_flag = 1;
- PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
- for (int i = 0; i < hybrid->nstyles; i++)
- if (strstr(hybrid->keywords[i], "/intel") != NULL)
- nstyles++;
if (force->newton_pair != 0 && force->pair->no_virial_fdotr_compute)
error->all(FLERR,
"Intel package requires fdotr virial with newton on.");
@@ -345,6 +338,8 @@ void FixIntel::init()
_pair_hybrid_zero = 1;
_hybrid_nonpair = 0;
+ _pair_intel_count = 0;
+
#ifdef _LMP_INTEL_OFFLOAD
if (offload_balance() != 0.0) {
_pair_hybrid_zero = 0;
@@ -458,7 +453,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
force->special_coul[3] == 0.0) flag = 1;
if (flag)
error->all(FLERR,"Add -DLMP_INTEL_NBOR_COMPAT to build for special_bond"
- "exclusions with Intel");
+ " exclusions with Intel");
}
#endif
@@ -478,6 +473,8 @@ void FixIntel::pair_init_check(const bool cdmessage)
get_double_buffers()->need_tag(need_tag);
}
+ _pair_intel_count++;
+
#ifdef _LMP_INTEL_OFFLOAD
set_offload_affinity();
#endif
@@ -521,16 +518,10 @@ void FixIntel::bond_init_check()
intel_pair = 1;
else if (force->pair_match("hybrid", 1) != NULL) {
_hybrid_nonpair = 1;
- PairHybrid *hybrid = (PairHybrid *) force->pair;
- for (int i = 0; i < hybrid->nstyles; i++)
- if (strstr(hybrid->keywords[i], "/intel") != NULL)
- intel_pair = 1;
+ if (_pair_intel_count) intel_pair = 1;
} else if (force->pair_match("hybrid/overlay", 1) != NULL) {
_hybrid_nonpair = 1;
- PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
- for (int i = 0; i < hybrid->nstyles; i++)
- if (strstr(hybrid->keywords[i], "/intel") != NULL)
- intel_pair = 1;
+ if (_pair_intel_count) intel_pair = 1;
}
if (intel_pair == 0)
@@ -547,16 +538,10 @@ void FixIntel::kspace_init_check()
intel_pair = 1;
else if (force->pair_match("hybrid", 1) != NULL) {
_hybrid_nonpair = 1;
- PairHybrid *hybrid = (PairHybrid *) force->pair;
- for (int i = 0; i < hybrid->nstyles; i++)
- if (strstr(hybrid->keywords[i], "/intel") != NULL)
- intel_pair = 1;
+ if (_pair_intel_count) intel_pair = 1;
} else if (force->pair_match("hybrid/overlay", 1) != NULL) {
_hybrid_nonpair = 1;
- PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
- for (int i = 0; i < hybrid->nstyles; i++)
- if (strstr(hybrid->keywords[i], "/intel") != NULL)
- intel_pair = 1;
+ if (_pair_intel_count) intel_pair = 1;
}
if (intel_pair == 0)
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index 81dd0b5d97..a01ed18bfe 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -101,7 +101,7 @@ class FixIntel : public Fix {
IntelBuffers<double,double> *_double_buffers;
int _precision_mode, _nthreads, _nbor_pack_width, _three_body_neighbor;
- int _pair_hybrid_flag;
+ int _pair_intel_count, _pair_hybrid_flag;
// These should be removed in subsequent update w/ simpler hybrid arch
int _pair_hybrid_zero, _hybrid_nonpair, _zero_master;
--
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