use ev_unset for all pair styles

This commit is contained in:
Sebastian Hütter
2019-03-13 16:34:15 +01:00
parent 3b234c167f
commit 06a57dd659
424 changed files with 451 additions and 1036 deletions

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@ -94,8 +94,7 @@ void PairGayBerne::compute(int eflag, int vflag)
double *iquat,*jquat;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;

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@ -77,8 +77,7 @@ void PairLineLJ::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -85,8 +85,7 @@ void PairRESquared::compute(int eflag, int vflag)
RE2Vars wi,wj;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -77,8 +77,7 @@ void PairTriLJ::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
AtomVecTri::Bonus *bonus = avec->bonus;
double **x = atom->x;

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@ -77,8 +77,7 @@ void PairBodyNparticle::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -111,8 +111,7 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **v = atom->v;

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@ -127,8 +127,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **v = atom->v;

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@ -65,8 +65,7 @@ void PairLJClass2::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -70,8 +70,7 @@ void PairLJClass2CoulCut::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -82,8 +82,7 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -80,8 +80,7 @@ void PairBrownian::compute(int eflag, int vflag)
double rsq,r,h_sep,radi;
int *ilist,*jlist,*numneigh,**firstneigh;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -66,8 +66,7 @@ void PairBrownianPoly::compute(int eflag, int vflag)
double rsq,r,h_sep,beta0,beta1,radi,radj;
int *ilist,*jlist,*numneigh,**firstneigh;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -78,8 +78,7 @@ void PairColloid::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -88,8 +88,7 @@ void PairLubricate::compute(int eflag, int vflag)
double vxmu2f = force->vxmu2f;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **v = atom->v;

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@ -116,8 +116,7 @@ void PairLubricateU::compute(int eflag, int vflag)
int nghost = atom->nghost;
int nall = nlocal + nghost;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
// skip compute() if called from integrate::setup()
// this is b/c do not want compute() to update velocities twice on a restart

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@ -78,8 +78,7 @@ void PairLubricateUPoly::compute(int eflag, int vflag)
double **f = atom->f;
double **torque = atom->torque;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
// grow per-atom arrays if necessary
// need to be atom->nmax in length

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@ -72,8 +72,7 @@ void PairLubricatePoly::compute(int eflag, int vflag)
double vxmu2f = force->vxmu2f;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **v = atom->v;

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@ -46,8 +46,7 @@ void PairYukawaColloid::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -57,8 +57,7 @@ void PairBornCoulDSFCS::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -68,8 +68,7 @@ void PairBornCoulLongCS::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -53,8 +53,7 @@ void PairBornCoulWolfCS::compute(int eflag, int vflag)
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -68,8 +68,7 @@ void PairBuckCoulLongCS::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -69,8 +69,7 @@ void PairCoulLongCS::compute(int eflag, int vflag)
double rsq;
ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -53,8 +53,7 @@ void PairCoulWolfCS::compute(int eflag, int vflag)
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -74,8 +74,7 @@ void PairLJCutCoulLongCS::compute(int eflag, int vflag)
double rsq;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;
@ -399,8 +398,7 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
double rsq;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -69,8 +69,7 @@ void PairLJCutDipoleCut::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -90,8 +90,7 @@ void PairLJCutDipoleLong::compute(int eflag, int vflag)
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -405,8 +405,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
double evdwl,ecoul,fpair;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x, *x0 = x[0];
double **mu = atom->mu, *mu0 = mu[0], *imu, *jmu;

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@ -84,8 +84,7 @@ PairBeckGPU::~PairBeckGPU()
void PairBeckGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -106,8 +106,7 @@ PairBornCoulLongCSGPU::~PairBornCoulLongCSGPU()
void PairBornCoulLongCSGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -101,8 +101,7 @@ PairBornCoulLongGPU::~PairBornCoulLongGPU()
void PairBornCoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -94,8 +94,7 @@ PairBornCoulWolfCSGPU::~PairBornCoulWolfCSGPU()
void PairBornCoulWolfCSGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -92,8 +92,7 @@ PairBornCoulWolfGPU::~PairBornCoulWolfGPU()
void PairBornCoulWolfGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -87,8 +87,7 @@ PairBornGPU::~PairBornGPU()
void PairBornGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -88,8 +88,7 @@ PairBuckCoulCutGPU::~PairBuckCoulCutGPU()
void PairBuckCoulCutGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -97,8 +97,7 @@ PairBuckCoulLongGPU::~PairBuckCoulLongGPU()
void PairBuckCoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -85,8 +85,7 @@ PairBuckGPU::~PairBuckGPU()
void PairBuckGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -85,8 +85,7 @@ PairColloidGPU::~PairColloidGPU()
void PairColloidGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -85,8 +85,7 @@ PairCoulCutGPU::~PairCoulCutGPU()
void PairCoulCutGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -86,8 +86,7 @@ PairCoulDebyeGPU::~PairCoulDebyeGPU()
void PairCoulDebyeGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -97,8 +97,7 @@ PairCoulDSFGPU::~PairCoulDSFGPU()
void PairCoulDSFGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -99,8 +99,7 @@ PairCoulLongCSGPU::~PairCoulLongCSGPU()
void PairCoulLongCSGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -94,8 +94,7 @@ PairCoulLongGPU::~PairCoulLongGPU()
void PairCoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -225,8 +225,7 @@ PairDPDGPU::~PairDPDGPU()
void PairDPDGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -228,8 +228,7 @@ PairDPDTstatGPU::~PairDPDTstatGPU()
void PairDPDTstatGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
// adjust sigma if target T is changing

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@ -94,8 +94,7 @@ double PairEAMAlloyGPU::memory_usage()
void PairEAMAlloyGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
ev_init(eflag,vflag);
// compute density on each atom on GPU

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@ -92,8 +92,7 @@ double PairEAMFSGPU::memory_usage()
void PairEAMFSGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
ev_init(eflag,vflag);
// compute density on each atom on GPU

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@ -95,8 +95,7 @@ double PairEAMGPU::memory_usage()
void PairEAMGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
ev_init(eflag,vflag);
// compute density on each atom on GPU

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@ -82,8 +82,7 @@ PairGaussGPU::~PairGaussGPU()
void PairGaussGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -92,8 +92,7 @@ PairGayBerneGPU::~PairGayBerneGPU()
void PairGayBerneGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -82,8 +82,7 @@ PairLJ96CutGPU::~PairLJ96CutGPU()
void PairLJ96CutGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -99,8 +99,7 @@ PairLJCharmmCoulLongGPU::~PairLJCharmmCoulLongGPU()
void PairLJCharmmCoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -96,8 +96,7 @@ PairLJClass2CoulLongGPU::~PairLJClass2CoulLongGPU()
void PairLJClass2CoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -81,8 +81,7 @@ PairLJClass2GPU::~PairLJClass2GPU()
void PairLJClass2GPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -86,8 +86,7 @@ PairLJCubicGPU::~PairLJCubicGPU()
void PairLJCubicGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -87,8 +87,7 @@ PairLJCutCoulCutGPU::~PairLJCutCoulCutGPU()
void PairLJCutCoulCutGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -89,8 +89,7 @@ ljcd_gpu_clear();
void PairLJCutCoulDebyeGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -98,8 +98,7 @@ PairLJCutCoulDSFGPU::~PairLJCutCoulDSFGPU()
void PairLJCutCoulDSFGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -99,8 +99,7 @@ PairLJCutCoulLongGPU::~PairLJCutCoulLongGPU()
void PairLJCutCoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -88,8 +88,7 @@ PairLJCutCoulMSMGPU::~PairLJCutCoulMSMGPU()
void PairLJCutCoulMSMGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -89,8 +89,7 @@ PairLJCutDipoleCutGPU::~PairLJCutDipoleCutGPU()
void PairLJCutDipoleCutGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
@ -199,8 +198,7 @@ void PairLJCutDipoleCutGPU::cpu_compute(int start, int inum, int eflag, int vfla
int *jlist;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -100,8 +100,7 @@ PairLJCutDipoleLongGPU::~PairLJCutDipoleLongGPU()
void PairLJCutDipoleLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
@ -228,8 +227,7 @@ void PairLJCutDipoleLongGPU::cpu_compute(int start, int inum, int eflag, int vfl
int *jlist;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -86,8 +86,7 @@ PairLJCutGPU::~PairLJCutGPU()
void PairLJCutGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -99,8 +99,7 @@ PairLJExpandCoulLongGPU::~PairLJExpandCoulLongGPU()
void PairLJExpandCoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -85,8 +85,7 @@ PairLJExpandGPU::~PairLJExpandGPU()
void PairLJExpandGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -87,8 +87,7 @@ PairLJGromacsGPU::~PairLJGromacsGPU()
void PairLJGromacsGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -102,8 +102,7 @@ PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU()
void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -87,8 +87,7 @@ PairLJSDKGPU::~PairLJSDKGPU()
void PairLJSDKGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -88,8 +88,7 @@ PairLJSFDipoleSFGPU::~PairLJSFDipoleSFGPU()
void PairLJSFDipoleSFGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
@ -202,8 +201,7 @@ void PairLJSFDipoleSFGPU::cpu_compute(int start, int inum, int eflag, int vflag,
int *jlist;
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
double **x = atom->x;
double **f = atom->f;

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@ -83,8 +83,7 @@ PairMIECutGPU::~PairMIECutGPU()
void PairMIECutGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -81,8 +81,7 @@ PairMorseGPU::~PairMorseGPU()
void PairMorseGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -94,8 +94,7 @@ PairRESquaredGPU::~PairRESquaredGPU()
void PairRESquaredGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -86,8 +86,7 @@ PairSoftGPU::~PairSoftGPU()
void PairSoftGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -93,8 +93,7 @@ PairSWGPU::~PairSWGPU()
void PairSWGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -89,8 +89,7 @@ PairTableGPU::~PairTableGPU()
void PairTableGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -97,8 +97,7 @@ PairTersoffGPU::~PairTersoffGPU()
void PairTersoffGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -90,8 +90,7 @@ PairTersoffMODGPU::~PairTersoffMODGPU()
void PairTersoffMODGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -98,8 +98,7 @@ PairTersoffZBLGPU::~PairTersoffZBLGPU()
void PairTersoffZBLGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -88,8 +88,7 @@ PairUFMGPU::~PairUFMGPU()
void PairUFMGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -94,8 +94,7 @@ PairVashishtaGPU::~PairVashishtaGPU()
void PairVashishtaGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -84,8 +84,7 @@ PairYukawaColloidGPU::~PairYukawaColloidGPU()
void PairYukawaColloidGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

View File

@ -83,8 +83,7 @@ PairYukawaGPU::~PairYukawaGPU()
void PairYukawaGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

View File

@ -86,8 +86,7 @@ PairZBLGPU::~PairZBLGPU()
void PairZBLGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int nall = atom->nlocal + atom->nghost;
int inum, host_start;

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@ -55,8 +55,7 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
int *touch,**firsttouch;
double *shear,*allshear,**firstshear;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int shearupdate = 1;
if (update->setupflag) shearupdate = 0;

View File

@ -51,8 +51,7 @@ void PairGranHooke::compute(int eflag, int vflag)
double fn,fs,ft,fs1,fs2,fs3;
int *ilist,*jlist,*numneigh,**firstneigh;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
// update rigid body info for owned & ghost atoms if using FixRigid masses
// body[i] = which body atom I is in, -1 if none

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@ -98,8 +98,7 @@ void PairGranHookeHistory::compute(int eflag, int vflag)
int *touch,**firsttouch;
double *shear,*allshear,**firstshear;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag);
int shearupdate = 1;
if (update->setupflag) shearupdate = 0;

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@ -191,10 +191,7 @@ void PairKIM::compute(int eflag , int vflag)
{
int kimerror;
if (eflag || vflag)
ev_setup(eflag,vflag);
else
ev_unset();
ev_init(eflag,vflag);
// grow kim_particleSpecies and kim_particleContributing array if necessary
// needs to be atom->nmax in length

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@ -92,8 +92,7 @@ void PairBuckCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -111,8 +111,7 @@ void PairBuckCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -81,8 +81,7 @@ void PairBuckKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

View File

@ -80,8 +80,7 @@ void PairCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -87,8 +87,7 @@ void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -80,8 +80,7 @@ void PairCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -104,8 +104,7 @@ void PairCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -75,8 +75,7 @@ void PairCoulWolfKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -165,8 +165,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
vflag = vflag_in;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -74,8 +74,7 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -74,8 +74,7 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -68,8 +68,7 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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@ -147,8 +147,7 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
vflag = vflag_in;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary

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