From 7cff343680ce1fb1731fad37969b128d3e69da3a Mon Sep 17 00:00:00 2001
From: Dan Ibanez <dan.a.ibanez@gmail.com>
Date: Wed, 4 Jan 2017 10:57:52 -0700
Subject: [PATCH] fix allocation regressions in PairTableKokkos
---
src/KOKKOS/pair_table_kokkos.cpp | 11 ++++++++++-
src/KOKKOS/pair_table_kokkos.h | 9 ---------
2 files changed, 10 insertions(+), 10 deletions(-)
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index d55b084bc1..093057c8cf 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -54,6 +54,7 @@ PairTableKokkos<DeviceType>::~PairTableKokkos()
{
delete h_table;
delete d_table;
+ copymode = true; //prevents base class destructor from running
}
/* ---------------------------------------------------------------------- */
@@ -345,10 +346,18 @@ void PairTableKokkos<DeviceType>::create_kokkos_tables()
template<class DeviceType>
void PairTableKokkos<DeviceType>::allocate()
{
- PairTable::allocate();
+ allocated = 1;
+ const int nt = atom->ntypes + 1;
+
+ memory->create(setflag,nt,nt,"pair:setflag");
+ memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
+ memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
d_table_const.cutsq = d_table->cutsq;
d_table_const.tabindex = d_table->tabindex;
+ memset(&setflag[0][0],0,nt*nt*sizeof(int));
+ memset(&cutsq[0][0],0,nt*nt*sizeof(double));
+ memset(&tabindex[0][0],0,nt*nt*sizeof(int));
}
/* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h
index a13c0bcba4..56d84d7553 100644
--- a/src/KOKKOS/pair_table_kokkos.h
+++ b/src/KOKKOS/pair_table_kokkos.h
@@ -93,15 +93,6 @@ class PairTableKokkos : public PairTable {
typename ArrayTypes<LMPHostType>::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
};
- struct Table {
- int ninput,rflag,fpflag,match,ntablebits;
- int nshiftbits,nmask;
- double rlo,rhi,fplo,fphi,cut;
- double *rfile,*efile,*ffile;
- double *e2file,*f2file;
- double innersq,delta,invdelta,deltasq6;
- double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
- };
TableDeviceConst d_table_const;
TableDevice* d_table;
TableHost* h_table;
--
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