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Merge branch 'spin-kokkos' of github.com:julient31/lammps into spin-kokkos

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julient31
2021-03-30 10:39:27 -06:00
parent 39dc3e69ba c85498e98b
commit 2d0aad1904
7 changed files with 22 additions and 17 deletions
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2
doc/src/atom_style.rst
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@ -27,7 +27,7 @@ Syntax
template-ID = ID of molecule template specified in a separate :doc:`molecule <molecule>` command template-ID = ID of molecule template specified in a separate :doc:`molecule <molecule>` command
*hybrid* args = list of one or more sub-styles, each with their args *hybrid* args = list of one or more sub-styles, each with their args
* accelerated styles (with same args) = *angle/kk* or *atomic/kk* or *bond/kk* or *charge/kk* or *full/kk* or *molecular/kk* * accelerated styles (with same args) = *angle/kk* or *atomic/kk* or *bond/kk* or *charge/kk* or *full/kk* or *molecular/kk* or *spin/kk*
Examples Examples
"""""""" """"""""

4
examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in
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@ -10,13 +10,9 @@ shell echo "test1"
atom_modify map array atom_modify map array
lattice sc 3.0 lattice sc 3.0
region box block 0 2 0 1 0 1 region box block 0 2 0 1 0 1
shell echo "test1"
create_box 1 box create_box 1 box
shell echo "test1"
create_atoms 1 box create_atoms 1 box
shell echo "test1"
mass 1 55.845 mass 1 55.845
set atom 1 spin 2.0 1.0 0.0 0.0 set atom 1 spin 2.0 1.0 0.0 0.0
set atom 2 spin 2.0 0.0 1.0 0.0 set atom 2 spin 2.0 0.0 1.0 0.0

7
examples/SPIN/test_problems/validation_nve/in.spin.iron-nve
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@ -3,6 +3,7 @@
clear clear
units metal units metal
atom_style spin atom_style spin
# atom_style spin/kk
dimension 3 dimension 3
boundary p p p boundary p p p
@ -46,4 +47,8 @@ variable tmag equal c_out_mag[6]
thermo_style custom step time v_tmag temp v_emag ke pe etotal thermo_style custom step time v_tmag temp v_emag ke pe etotal
thermo 200 thermo 200
run 100000 compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 10 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
# run 100000
run 10000

5
examples/SPIN/test_problems/validation_nve/run-test-nve.sh
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@ -4,8 +4,9 @@
rm res_*.dat rm res_*.dat
# compute Lammps # compute Lammps
./../../../../src/lmp_serial \ # mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
-in in.spin.iron-nve # -k on -sf kk -in in.spin.iron-nve
../../../../src/lmp_serial -in in.spin.iron-nve
in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')" in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')" en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
in="$(echo "$in+1" | bc -l)" in="$(echo "$in+1" | bc -l)"

9
src/KOKKOS/atom_vec_spin_kokkos.cpp
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@ -97,6 +97,9 @@ void AtomVecSpinKokkos::grow(int n)
memoryKK->grow_kokkos(atomKK->k_fm,atomKK->fm,nmax,"atom:fm"); memoryKK->grow_kokkos(atomKK->k_fm,atomKK->fm,nmax,"atom:fm");
memoryKK->grow_kokkos(atomKK->k_fm_long,atomKK->fm_long,nmax,"atom:fm_long"); memoryKK->grow_kokkos(atomKK->k_fm_long,atomKK->fm_long,nmax,"atom:fm_long");
grow_pointers();
atomKK->sync(Host,ALL_MASK);
if (atom->nextra_grow) if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++) for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
@ -106,7 +109,7 @@ void AtomVecSpinKokkos::grow(int n)
reset local array ptrs reset local array ptrs
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void AtomVecSpinKokkos::grow_reset() void AtomVecSpinKokkos::grow_pointers()
{ {
tag = atomKK->tag; tag = atomKK->tag;
d_tag = atomKK->k_tag.d_view; d_tag = atomKK->k_tag.d_view;
@ -1026,8 +1029,8 @@ void AtomVecSpinKokkos::create_atom(int itype, double *coord)
atomKK->sync(Host,ALL_MASK); atomKK->sync(Host,ALL_MASK);
atomKK->modified(Host,ALL_MASK); atomKK->modified(Host,ALL_MASK);
tag[nlocal] = 0; h_tag[nlocal] = 0;
type[nlocal] = itype; h_type[nlocal] = itype;
h_x(nlocal,0) = coord[0]; h_x(nlocal,0) = coord[0];
h_x(nlocal,1) = coord[1]; h_x(nlocal,1) = coord[1];
h_x(nlocal,2) = coord[2]; h_x(nlocal,2) = coord[2];

2
src/KOKKOS/atom_vec_spin_kokkos.h
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@ -56,7 +56,7 @@ class AtomVecSpinKokkos : public AtomVecKokkos {
void force_clear(int, size_t); void force_clear(int, size_t);
void grow_reset(); void grow_pointers();
// input lists to be checked // input lists to be checked
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,

4
src/KOKKOS/kokkos_type.h
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@ -1039,8 +1039,8 @@ typedef tdual_virial_array::t_host_const_randomread t_virial_array_randomread;
// Spin types // Spin types
//2d X_FLOAT array n*3 //2d X_FLOAT array n*4
typedef Kokkos::DualView<X_FLOAT*[3], Kokkos::LayoutRight, LMPDeviceType> tdual_sp_array; typedef Kokkos::DualView<X_FLOAT*[4], Kokkos::LayoutRight, LMPDeviceType> tdual_sp_array;
typedef tdual_sp_array::t_host t_sp_array; typedef tdual_sp_array::t_host t_sp_array;
typedef tdual_sp_array::t_host_const t_sp_array_const; typedef tdual_sp_array::t_host_const t_sp_array_const;
typedef tdual_sp_array::t_host_um t_sp_array_um; typedef tdual_sp_array::t_host_um t_sp_array_um;