tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #2772 from stanmoore1/bugfix

Browse Source 
Fix issues in last patch
This commit is contained in:
Axel Kohlmeyer
2021-05-18 14:17:45 -04:00
committed by GitHub
parent e6178892c7 fb3fdb43a1
commit 3ccac2d9cc
17 changed files with 29 additions and 19 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
examples/ASPHERE/box/in.box
View File

@ -67,7 +67,7 @@ delete_atoms overlap 1.0 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/box/in.box.mp
View File

@ -67,7 +67,7 @@ delete_atoms overlap 1.0 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/dimer/in.dimer
View File

@ -61,7 +61,7 @@ delete_atoms overlap 0.5 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/dimer/in.dimer.mp
View File

@ -61,7 +61,7 @@ delete_atoms overlap 0.5 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/ellipsoid/in.ellipsoid
View File

@ -72,7 +72,7 @@ delete_atoms overlap 1.6 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/ellipsoid/in.ellipsoid.mp
View File

@ -72,7 +72,7 @@ delete_atoms overlap 1.6 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/line/in.line.srd
View File

@ -34,7 +34,7 @@ reset_timestep 0
velocity small create 1.44 87287 loop geom
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
neigh_modify exclude molecule/intra big include big

2
examples/ASPHERE/poly/in.poly
View File

@ -70,7 +70,7 @@ delete_atoms overlap 1.0 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/poly/in.poly.mp
View File

@ -70,7 +70,7 @@ delete_atoms overlap 1.0 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/star/in.star
View File

@ -67,7 +67,7 @@ delete_atoms overlap 0.5 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/star/in.star.mp
View File

@ -67,7 +67,7 @@ delete_atoms overlap 0.5 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/tri/in.tri.srd
View File

@ -33,7 +33,7 @@ reset_timestep 0
velocity small create 1.44 87287 loop geom
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
neigh_modify exclude molecule/intra big include big

3
examples/USER/cgsdk/sds-monolayer/in.sds-hybrid
View File

@ -37,10 +37,11 @@ atom_modify first charged
kspace_style pppm/cg 0.00001
kspace_modify order 3
comm_modify mode multi
neighbor 2.0 multi
neigh_modify delay 4 every 2 check yes
comm_modify mode multi
timestep 10.0
fix 1 all nvt temp 310.0 310.0 100.0

2
src/KOKKOS/memory_kokkos.h
View File

@ -253,7 +253,7 @@ TYPE grow_kokkos(TYPE &data, typename TYPE::value_type **&array,
data.resize(n1);
bigint nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n1;
array = (typename TYPE::value_type **) smalloc(nbytes,name);
array = (typename TYPE::value_type **) srealloc(array,nbytes,name);
for (int i = 0; i < n1; i++)
if (data.h_view.extent(1)==0)

8
src/KOKKOS/pair_table_kokkos.cpp
View File

@ -52,6 +52,14 @@ PairTableKokkos<DeviceType>::~PairTableKokkos()
{
if (copymode) return;
if (allocated) {
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
memory->destroy(setflag);
memoryKK->destroy_kokkos(d_table->cutsq,cutsq);
memoryKK->destroy_kokkos(d_table->tabindex,tabindex);
}
delete h_table;
h_table = nullptr;
delete d_table;

10
src/KOKKOS/pair_table_rx_kokkos.cpp
View File

@ -166,12 +166,12 @@ PairTableRXKokkos<DeviceType>::~PairTableRXKokkos()
delete [] site1;
delete [] site2;
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
if (allocated) {
memoryKK->destroy_kokkos(d_table->cutsq, cutsq);
memoryKK->destroy_kokkos(d_table->tabindex, tabindex);
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
memory->destroy(setflag);
memoryKK->destroy_kokkos(d_table->cutsq,cutsq);
memoryKK->destroy_kokkos(d_table->tabindex,tabindex);
}
delete h_table;

1
src/KOKKOS/sna_kokkos_impl.h
View File

@ -55,6 +55,7 @@ SNAKokkos<DeviceType, real_type, vector_length>::SNAKokkos(real_type rfac0_in,
ncoeff = compute_ncoeff();
nmax = 0;
natom = 0;
build_indexlist();