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Merge remote branch 'lammps-ro/master' into lammps-icms

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Resolved Conflicts:
	doc/Manual.txt
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Axel Kohlmeyer
2016-01-26 18:18:44 +01:00
parent 5b9ef63493 e18635c518
commit 445807e1f3
46 changed files with 113 additions and 71 deletions
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2
doc/Manual.html
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@ -135,7 +135,7 @@
<H1></H1><div class="section" id="lammps-documentation">
<h1>LAMMPS-ICMS Documentation<a class="headerlink" href="#lammps-documentation" title="Permalink to this headline"></a></h1>
<div class="section" id="jan-2016-version">
<h2>22 Jan 2016 version<a class="headerlink" href="#jan-2016-version" title="Permalink to this headline"></a></h2>
<h2>25 Jan 2016 version<a class="headerlink" href="#jan-2016-version" title="Permalink to this headline"></a></h2>
</div>
<div class="section" id="version-info">
<h2>Version info:<a class="headerlink" href="#version-info" title="Permalink to this headline"></a></h2>

4
doc/Manual.txt
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@ -1,7 +1,7 @@
<!-- HTML_ONLY -->
<HEAD>
<TITLE>LAMMPS-ICMS Users Manual</TITLE>
<META NAME="docnumber" CONTENT="22 Jan 2016 version">
<META NAME="docnumber" CONTENT="25 Jan 2016 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
@ -21,7 +21,7 @@
<H1></H1>
LAMMPS-ICMS Documentation :c,h3
22 Jan 2016 version :c,h4
25 Jan 2016 version :c,h4
Version info: :h4

4
doc/Section_start.html
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@ -211,7 +211,7 @@ sub-directories:</p>
</tr>
</tbody>
</table>
<p>Note that the <a class="reference external" href="download">download page</a> also has links to download
<p>Note that the <a class="reference external" href="http://lammps.sandia.gov/download.html">download page</a> also has links to download
Windows exectubles and installers, as well as pre-built executables
for a few specific Linux distributions. It also has instructions for
how to download/install LAMMPS for Macs (via Homebrew), and to
@ -241,7 +241,7 @@ launch a LAMMPS Windows executable on a Windows box.</p>
<p id="start-2-1"><strong>*Read this first:*</strong></p>
<p>If you want to avoid building LAMMPS yourself, read the preceeding
section about options available for downloading and installing
executables. Details are discussed on the <a class="reference external" href="download">download</a> page.</p>
executables. Details are discussed on the <a class="reference external" href="http://lammps.sandia.gov/download.html">download</a> page.</p>
<p>Building LAMMPS can be simple or not-so-simple. If all you need are
the default packages installed in LAMMPS, and MPI is already installed
on your machine, or you just want to run LAMMPS in serial, then you

2
doc/Section_start.txt
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@ -53,6 +53,8 @@ how to download/install LAMMPS for Macs (via Homebrew), and to
download and update LAMMPS from SVN and Git repositories, which gives
you the same files that are in the download tarball.
:link(download,http://lammps.sandia.gov/download.html)
The Windows and Linux executables for serial or parallel only include
certain packages and bug-fixes/upgrades listed on "this
page"_http://lammps.sandia.gov/bug.html up to a certain date, as

8
src/KOKKOS/atom_kokkos.cpp
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@ -253,3 +253,11 @@ void AtomKokkos::sync_modify(ExecutionSpace execution_space,
sync(execution_space,datamask_read);
modified(execution_space,datamask_modify);
}
AtomVec *AtomKokkos::new_avec(const char *style, int trysuffix, int &sflag)
{
AtomVec* avec = Atom::new_avec(style,trysuffix,sflag);
if (!avec->kokkosable)
error->all(FLERR,"KOKKOS package requires a kokkos enabled atom_style");
return avec;
}

2
src/KOKKOS/atom_kokkos.h
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@ -61,6 +61,8 @@ class AtomKokkos : public Atom {
virtual void grow(unsigned int mask);
virtual void deallocate_topology();
void sync_modify(ExecutionSpace, unsigned int, unsigned int);
private:
class AtomVec *new_avec(const char *, int, int &);
};
template<class ViewType, class IndexView>

2
src/KOKKOS/comm_kokkos.cpp
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@ -512,6 +512,8 @@ void CommKokkos::exchange_device()
k_exchange_copylist.modify<LMPHostType>();
k_exchange_copylist.sync<DeviceType>();
nsend = k_count.h_view(0);
if (nsend > maxsend) grow_send_kokkos(nsend,1);
nsend =
avec->pack_exchange_kokkos(k_count.h_view(0),k_buf_send,
k_exchange_sendlist,k_exchange_copylist,

28
src/KOKKOS/neigh_bond_kokkos.cpp
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@ -35,6 +35,7 @@
using namespace LAMMPS_NS;
#define BONDDELTA 10000
#define LB_FACTOR 1.5
enum{IGNORE,WARN,ERROR}; // same as thermo.cpp
@ -44,6 +45,7 @@ template<class DeviceType>
NeighBondKokkos<DeviceType>::NeighBondKokkos(LAMMPS *lmp) : Pointers(lmp)
{
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = EMPTY_MASK;
@ -76,28 +78,35 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
// 1st time allocation of topology lists
if (atom->molecular && atom->nbonds && maxbond == 0) {
memory->destroy(neighbor->bondlist);
if (nprocs == 1) maxbond = atom->nbonds;
else maxbond = static_cast<int> (LB_FACTOR * atom->nbonds / nprocs);
memory->create_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neigh:neighbor->bondlist");
}
if (atom->molecular && atom->nangles && maxangle == 0) {
memory->destroy(neighbor->anglelist);
if (nprocs == 1) maxangle = atom->nangles;
else maxangle = static_cast<int> (LB_FACTOR * atom->nangles / nprocs);
memory->create_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neigh:neighbor->anglelist");
}
if (atom->molecular && atom->ndihedrals && maxdihedral == 0) {
memory->destroy(neighbor->dihedrallist);
if (nprocs == 1) maxdihedral = atom->ndihedrals;
else maxdihedral = static_cast<int>
(LB_FACTOR * atom->ndihedrals / nprocs);
memory->create_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neigh:neighbor->dihedrallist");
}
if (atom->molecular && atom->nimpropers && maximproper == 0) {
memory->destroy(neighbor->improperlist);
if (nprocs == 1) maximproper = atom->nimpropers;
else maximproper = static_cast<int>
(LB_FACTOR * atom->nimpropers / nprocs);
memory->create_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neigh:neighbor->improperlist");
}
// set flags that determine which topology neighboring routines to use
// bonds,etc can only be broken for atom->molecular = 1, not 2
// SHAKE sets bonds and angles negative
// gcmc sets all bonds, angles, etc negative
// bond_quartic sets bonds to 0
// delete_bonds sets all interactions negative
@ -105,7 +114,8 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
int bond_off = 0;
int angle_off = 0;
for (i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"shake") == 0)
if ((strcmp(modify->fix[i]->style,"shake") == 0)
|| (strcmp(modify->fix[i]->style,"rattle") == 0))
bond_off = angle_off = 1;
if (force->bond && force->bond_match("quartic")) bond_off = 1;
@ -143,6 +153,10 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
}
}
for (i = 0; i < modify->nfix; i++)
if ((strcmp(modify->fix[i]->style,"gcmc") == 0))
bond_off = angle_off = dihedral_off = improper_off = 1;
// sync on/off settings across all procs
int on_or_off = bond_off;
@ -353,7 +367,7 @@ void NeighBondKokkos<DeviceType>::bond_partial()
k_fail_flag.template modify<LMPHostType>();
k_fail_flag.template sync<DeviceType>();
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondAll>(0,nlocal),*this,nmissing);
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondPartial>(0,nlocal),*this,nmissing);
DeviceType::fence();
k_nlist.template modify<DeviceType>();
@ -952,8 +966,6 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralCheck, const in
if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>

2
src/KOKKOS/neigh_bond_kokkos.h
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@ -77,7 +77,7 @@ class NeighBondKokkos : protected Pointers {
unsigned int datamask_read,datamask_modify;
int maxbond,maxangle,maxdihedral,maximproper; // size of bond lists
int me;
int me,nprocs;
private:

2
src/KOKKOS/neighbor_kokkos.cpp
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@ -518,7 +518,7 @@ void NeighborKokkos::setup_bins_kokkos(int i)
(this->*stencil_create[slist[i]])(lists_device[slist[i]],sx,sy,sz);
}
if (i < nslist-1) return;
//if (i < nslist-1) return; // this won't work if a non-kokkos neighbor list is last
if (maxhead > k_bins.d_view.dimension_0()) {
k_bins = DAT::tdual_int_2d("Neighbor::d_bins",maxhead,atoms_per_bin);

4
src/KOKKOS/pair_sw_kokkos.cpp
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@ -574,9 +574,9 @@ void PairSWKokkos<DeviceType>::init_style()
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairSWKokkos<DeviceType>::setup()
void PairSWKokkos<DeviceType>::setup_params()
{
PairSW::setup();
PairSW::setup_params();
// sync elem2param and params

2
src/KOKKOS/pair_sw_kokkos.h
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@ -106,7 +106,7 @@ class PairSWKokkos : public PairSW {
t_param_1d d_params;
virtual void setup();
virtual void setup_params();
void twobody(const Param&, const F_FLOAT&, F_FLOAT&, const int&, F_FLOAT&) const;
void threebody(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *, F_FLOAT *, const int&, F_FLOAT&) const;

4
src/KOKKOS/pair_tersoff_kokkos.cpp
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@ -118,9 +118,9 @@ void PairTersoffKokkos<DeviceType>::init_style()
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairTersoffKokkos<DeviceType>::setup()
void PairTersoffKokkos<DeviceType>::setup_params()
{
PairTersoff::setup();
PairTersoff::setup_params();
int i,j,k,m;
int n = atom->ntypes;

2
src/KOKKOS/pair_tersoff_kokkos.h
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@ -172,7 +172,7 @@ class PairTersoffKokkos : public PairTersoff {
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
void allocate();
void setup();
void setup_params();
protected:
void cleanup_copy();

4
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
View File

@ -117,9 +117,9 @@ void PairTersoffMODKokkos<DeviceType>::init_style()
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairTersoffMODKokkos<DeviceType>::setup()
void PairTersoffMODKokkos<DeviceType>::setup_params()
{
PairTersoffMOD::setup();
PairTersoffMOD::setup_params();
int i,j,k,m;
int n = atom->ntypes;

2
src/KOKKOS/pair_tersoff_mod_kokkos.h
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@ -172,7 +172,7 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
void allocate();
void setup();
void setup_params();
protected:
void cleanup_copy();

4
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
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@ -128,9 +128,9 @@ void PairTersoffZBLKokkos<DeviceType>::init_style()
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairTersoffZBLKokkos<DeviceType>::setup()
void PairTersoffZBLKokkos<DeviceType>::setup_params()
{
PairTersoffZBL::setup();
PairTersoffZBL::setup_params();
int i,j,k,m;
int n = atom->ntypes;

2
src/KOKKOS/pair_tersoff_zbl_kokkos.h
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@ -172,7 +172,7 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
void allocate();
void setup();
void setup_params();
KOKKOS_INLINE_FUNCTION
double fermi_k(const int &i, const int &j, const int &k, const F_FLOAT &r) const;

4
src/MANYBODY/pair_comb.cpp
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@ -487,7 +487,7 @@ void PairComb::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
n = atom->ntypes;
@ -772,7 +772,7 @@ void PairComb::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairComb::setup()
void PairComb::setup_params()
{
int i,j,k,m,n;

2
src/MANYBODY/pair_comb.h
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@ -87,7 +87,7 @@ class PairComb : public Pair {
void allocate();
virtual void read_file(char *);
void setup();
void setup_params();
virtual void repulsive(Param *, double, double &, int,
double &, double, double);
double zeta(Param *, double, double, double *, double *);

4
src/MANYBODY/pair_comb3.cpp
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@ -229,7 +229,7 @@ void PairComb3::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
n = atom->ntypes;
@ -795,7 +795,7 @@ void PairComb3::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairComb3::setup()
void PairComb3::setup_params()
{
int i,j,k,m,n;

2
src/MANYBODY/pair_comb3.h
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@ -135,7 +135,7 @@ class PairComb3 : public Pair {
// initialization functions
void allocate();
void read_lib();
void setup();
void setup_params();
virtual void read_file(char *);
// cutoff functions

4
src/MANYBODY/pair_nb3b_harmonic.cpp
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@ -228,7 +228,7 @@ void PairNb3bHarmonic::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
// clear setflag since coeff() called once with I,J = * *
@ -399,7 +399,7 @@ void PairNb3bHarmonic::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairNb3bHarmonic::setup()
void PairNb3bHarmonic::setup_params()
{
int i,j,k,m,n;
double rtmp;

2
src/MANYBODY/pair_nb3b_harmonic.h
View File

@ -52,7 +52,7 @@ class PairNb3bHarmonic : public Pair {
void allocate();
void read_file(char *);
void setup();
void setup_params();
void twobody(Param *, double, double &, int, double &);
void threebody(Param *, Param *, Param *, double, double, double *, double *,
double *, double *, int, double &);

4
src/MANYBODY/pair_polymorphic.cpp
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@ -508,7 +508,7 @@ void PairPolymorphic::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
// clear setflag since coeff() called once with I,J = * *
@ -727,7 +727,7 @@ void PairPolymorphic::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairPolymorphic::setup()
void PairPolymorphic::setup_params()
{
int i,j,k,n;

2
src/MANYBODY/pair_polymorphic.h
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@ -278,7 +278,7 @@ class PairPolymorphic : public Pair {
void grab(FILE *, int, double *);
virtual void read_file(char *);
void setup();
void setup_params();
void write_tables(int);
void attractive(PairParameters *, TripletParameters *, double, double,

4
src/MANYBODY/pair_sw.cpp
View File

@ -274,7 +274,7 @@ void PairSW::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
// clear setflag since coeff() called once with I,J = * *
@ -455,7 +455,7 @@ void PairSW::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairSW::setup()
void PairSW::setup_params()
{
int i,j,k,m,n;
double rtmp;

2
src/MANYBODY/pair_sw.h
View File

@ -58,7 +58,7 @@ class PairSW : public Pair {
virtual void allocate();
void read_file(char *);
virtual void setup();
virtual void setup_params();
void twobody(Param *, double, double &, int, double &);
void threebody(Param *, Param *, Param *, double, double, double *, double *,
double *, double *, int, double &);

4
src/MANYBODY/pair_tersoff.cpp
View File

@ -314,7 +314,7 @@ void PairTersoff::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
// clear setflag since coeff() called once with I,J = * *
@ -505,7 +505,7 @@ void PairTersoff::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairTersoff::setup()
void PairTersoff::setup_params()
{
int i,j,k,m,n;

2
src/MANYBODY/pair_tersoff.h
View File

@ -62,7 +62,7 @@ class PairTersoff : public Pair {
virtual void allocate();
virtual void read_file(char *);
virtual void setup();
virtual void setup_params();
virtual void repulsive(Param *, double, double &, int, double &);
virtual double zeta(Param *, double, double, double *, double *);
virtual void force_zeta(Param *, double, double, double &,

2
src/MANYBODY/pair_tersoff_mod.cpp
View File

@ -185,7 +185,7 @@ void PairTersoffMOD::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairTersoffMOD::setup()
void PairTersoffMOD::setup_params()
{
int i,j,k,m,n;

2
src/MANYBODY/pair_tersoff_mod.h
View File

@ -31,7 +31,7 @@ class PairTersoffMOD : public PairTersoff {
protected:
void read_file(char *);
virtual void setup();
virtual void setup_params();
double zeta(Param *, double, double, double *, double *);
double ters_fc(double, Param *);

4
src/MANYBODY/pair_vashishta.cpp
View File

@ -273,7 +273,7 @@ void PairVashishta::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
// clear setflag since coeff() called once with I,J = * *
@ -458,7 +458,7 @@ void PairVashishta::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairVashishta::setup()
void PairVashishta::setup_params()
{
int i,j,k,m,n;

2
src/MANYBODY/pair_vashishta.h
View File

@ -57,7 +57,7 @@ class PairVashishta : public Pair {
virtual void allocate();
void read_file(char *);
void setup();
void setup_params();
void twobody(Param *, double, double &, int, double &);
void threebody(Param *, Param *, Param *, double, double, double *, double *,
double *, double *, int, double &);

4
src/USER-MISC/pair_edip.cpp
View File

@ -801,7 +801,7 @@ void PairEDIP::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
// clear setflag since coeff() called once with I,J = * *
@ -993,7 +993,7 @@ void PairEDIP::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairEDIP::setup()
void PairEDIP::setup_params()
{
int i,j,k,m,n;
double rtmp;

2
src/USER-MISC/pair_edip.h
View File

@ -103,7 +103,7 @@ class PairEDIP : public Pair {
void initGrids(void);
void read_file(char *);
void setup();
void setup_params();
};
}

4
src/USER-MISC/pair_tersoff_table.cpp
View File

@ -773,7 +773,7 @@ void PairTersoffTable::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
// clear setflag since coeff() called once with I,J = * *
@ -970,7 +970,7 @@ void PairTersoffTable::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairTersoffTable::setup()
void PairTersoffTable::setup_params()
{
int i,j,k,m,n;

2
src/USER-MISC/pair_tersoff_table.h
View File

@ -68,7 +68,7 @@ class PairTersoffTable : public Pair {
void allocate();
void read_file(char *);
void setup();
void setup_params();
// pre-loop coordination functions

2
src/atom.h
View File

@ -195,7 +195,7 @@ class Atom : protected Pointers {
void settings(class Atom *);
void create_avec(const char *, int, char **, int);
class AtomVec *new_avec(const char *, int, int &);
virtual class AtomVec *new_avec(const char *, int, int &);
void init();
void setup();

1
src/fix_shear_history.h
View File

@ -29,6 +29,7 @@ class FixShearHistory : public Fix {
friend class Neighbor;
friend class PairGranHookeHistory;
friend class PairGranLine;
friend class PairGranTri;
public:
FixShearHistory(class LAMMPS *, int, char **);

4
src/fix_store.cpp
View File

@ -34,10 +34,10 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// 4th arg determines GLOBAL vs PERATOM values
// syntax: id group style global nrow ncol
// Nrow by Ncol array of global values
// Ncol=1 is vector, Nrow>1 is array
// Ncol = 1 is vector, Nrow > 1 is array
// syntax: id group style peratom 0/1 nvalue
// 0/1 flag = not-store or store peratom values in restart file
// nvalue = # of peratom values, N=1 is vector, N>1 is array
// nvalue = # of peratom values, N = 1 is vector, N > 1 is array
if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
else if (strcmp(arg[3],"peratom") == 0) flavor = PERATOM;

28
src/neighbor.cpp
View File

@ -402,8 +402,12 @@ void Neighbor::init()
else exclude = 1;
if (nex_type) {
memory->destroy(ex_type);
memory->create(ex_type,n+1,n+1,"neigh:ex_type");
if (lmp->kokkos)
init_ex_type_kokkos(n);
else {
memory->destroy(ex_type);
memory->create(ex_type,n+1,n+1,"neigh:ex_type");
}
for (i = 1; i <= n; i++)
for (j = 1; j <= n; j++)
@ -419,10 +423,14 @@ void Neighbor::init()
}
if (nex_group) {
delete [] ex1_bit;
delete [] ex2_bit;
ex1_bit = new int[nex_group];
ex2_bit = new int[nex_group];
if (lmp->kokkos)
init_ex_bit_kokkos();
else {
delete [] ex1_bit;
delete [] ex2_bit;
ex1_bit = new int[nex_group];
ex2_bit = new int[nex_group];
}
for (i = 0; i < nex_group; i++) {
ex1_bit[i] = group->bitmask[ex1_group[i]];
@ -431,8 +439,12 @@ void Neighbor::init()
}
if (nex_mol) {
delete [] ex_mol_bit;
ex_mol_bit = new int[nex_mol];
if (lmp->kokkos)
init_ex_mol_bit_kokkos();
else {
delete [] ex_mol_bit;
ex_mol_bit = new int[nex_mol];
}
for (i = 0; i < nex_mol; i++)
ex_mol_bit[i] = group->bitmask[ex_mol_group[i]];

3
src/neighbor.h
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@ -187,6 +187,9 @@ class Neighbor : protected Pointers {
virtual int init_lists_kokkos() {return 0;}
virtual void init_list_flags1_kokkos(int) {}
virtual void init_list_flags2_kokkos(int) {}
virtual void init_ex_type_kokkos(int) {}
virtual void init_ex_bit_kokkos() {}
virtual void init_ex_mol_bit_kokkos() {}
virtual void init_list_grow_kokkos(int) {}
virtual void build_kokkos(int) {}
virtual void setup_bins_kokkos(int) {}

4
src/pair_coul_streitz.cpp
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@ -174,7 +174,7 @@ void PairCoulStreitz::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
read_file(arg[2]);
setup();
setup_params();
n = atom->ntypes;
// clear setflag since coeff() called once with I,J = * *
@ -353,7 +353,7 @@ void PairCoulStreitz::read_file(char *file)
/* ---------------------------------------------------------------------- */
void PairCoulStreitz::setup()
void PairCoulStreitz::setup_params()
{
int i,m,n;

2
src/pair_coul_streitz.h
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@ -69,7 +69,7 @@ class PairCoulStreitz : public Pair {
void allocate();
virtual void read_file(char *);
void setup();
void setup_params();
double self(Param *, double);
void coulomb_integral_wolf(double, double, double, double &, double &,
double &, double &);

2
src/version.h
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@ -1 +1 @@
#define LAMMPS_VERSION "22 Jan 2016"
#define LAMMPS_VERSION "25 Jan 2016"