git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12131 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-06-14 19:34:09 +00:00
parent a3d049f142
commit 7b5846a386
41 changed files with 48 additions and 1 deletions

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@ -67,6 +67,7 @@ double beck_gpu_bytes();
PairBeckGPU::PairBeckGPU(LAMMPS *lmp) : PairBeck(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -84,6 +84,7 @@ PairBornCoulLongGPU::PairBornCoulLongGPU(LAMMPS *lmp) :
PairBornCoulLong(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -75,6 +75,7 @@ PairBornCoulWolfGPU::PairBornCoulWolfGPU(LAMMPS *lmp) : PairBornCoulWolf(lmp),
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -67,6 +67,7 @@ double born_gpu_bytes();
PairBornGPU::PairBornGPU(LAMMPS *lmp) : PairBorn(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -70,6 +70,7 @@ PairBuckCoulCutGPU::PairBuckCoulCutGPU(LAMMPS *lmp) : PairBuckCoulCut(lmp),
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -79,6 +79,7 @@ PairBuckCoulLongGPU::PairBuckCoulLongGPU(LAMMPS *lmp) :
PairBuckCoulLong(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -65,6 +65,7 @@ double buck_gpu_bytes();
PairBuckGPU::PairBuckGPU(LAMMPS *lmp) : PairBuck(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -68,6 +68,7 @@ double colloid_gpu_bytes();
PairColloidGPU::PairColloidGPU(LAMMPS *lmp) : PairColloid(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -79,6 +79,7 @@ PairCoulDSFGPU::PairCoulDSFGPU(LAMMPS *lmp) : PairCoulDSF(lmp),
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -75,6 +75,7 @@ PairCoulLongGPU::PairCoulLongGPU(LAMMPS *lmp) :
PairCoulLong(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -207,6 +207,7 @@ double dpd_gpu_bytes();
PairDPDGPU::PairDPDGPU(LAMMPS *lmp) : PairDPD(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -210,6 +210,7 @@ PairDPDTstatGPU::PairDPDTstatGPU(LAMMPS *lmp) : PairDPDTstat(lmp),
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -69,6 +69,7 @@ double eam_gpu_bytes();
PairEAMGPU::PairEAMGPU(LAMMPS *lmp) : PairEAM(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -64,6 +64,7 @@ double gauss_gpu_bytes();
PairGaussGPU::PairGaussGPU(LAMMPS *lmp) : PairGauss(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -72,6 +72,7 @@ PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp),
gpu_mode(GPU_FORCE)
{
quat_nmax = 0;
reinitflag = 0;
quat = NULL;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -64,6 +64,7 @@ double lj96_gpu_bytes();
PairLJ96CutGPU::PairLJ96CutGPU(LAMMPS *lmp) : PairLJ96Cut(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -81,6 +81,7 @@ PairLJCharmmCoulLongGPU::PairLJCharmmCoulLongGPU(LAMMPS *lmp) :
PairLJCharmmCoulLong(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -79,6 +79,7 @@ PairLJClass2CoulLongGPU::PairLJClass2CoulLongGPU(LAMMPS *lmp) :
PairLJClass2CoulLong(lmp), gpu_mode(GPU_FORCE)
{
cpu_time = 0.0;
reinitflag = 0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -63,6 +63,7 @@ double lj96_gpu_bytes();
PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_FORCE)
{
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -69,6 +69,7 @@ double ljc_gpu_bytes();
PairLJCutCoulCutGPU::PairLJCutCoulCutGPU(LAMMPS *lmp) : PairLJCutCoulCut(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -72,6 +72,7 @@ PairLJCutCoulDebyeGPU::PairLJCutCoulDebyeGPU(LAMMPS *lmp) :
PairLJCutCoulDebye(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -80,6 +80,7 @@ double ljd_gpu_bytes();
PairLJCutCoulDSFGPU::PairLJCutCoulDSFGPU(LAMMPS *lmp) : PairLJCutCoulDSF(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -79,6 +79,7 @@ PairLJCutCoulLongGPU::PairLJCutCoulLongGPU(LAMMPS *lmp) :
PairLJCutCoulLong(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -71,6 +71,7 @@ PairLJCutCoulMSMGPU::PairLJCutCoulMSMGPU(LAMMPS *lmp) :
PairLJCutCoulMSM(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -72,6 +72,7 @@ PairLJCutDipoleCutGPU::PairLJCutDipoleCutGPU(LAMMPS *lmp) : PairLJCutDipoleCut(l
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -64,6 +64,7 @@ double ljl_gpu_bytes();
PairLJCutGPU::PairLJCutGPU(LAMMPS *lmp) : PairLJCut(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -65,6 +65,7 @@ double lje_gpu_bytes();
PairLJExpandGPU::PairLJExpandGPU(LAMMPS *lmp) : PairLJExpand(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -70,6 +70,7 @@ PairLJGromacsGPU::PairLJGromacsGPU(LAMMPS *lmp) :
PairLJGromacs(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -84,6 +84,7 @@ PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) :
PairLJSDKCoulLong(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -69,6 +69,7 @@ using namespace LJSDKParms;
PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -71,6 +71,7 @@ PairLJSFDipoleSFGPU::PairLJSFDipoleSFGPU(LAMMPS *lmp) : PairLJSFDipoleSF(lmp),
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -66,6 +66,7 @@ double mie_gpu_bytes();
PairMIECutGPU::PairMIECutGPU(LAMMPS *lmp) : PairMIECut(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -63,6 +63,7 @@ double mor_gpu_bytes();
PairMorseGPU::PairMorseGPU(LAMMPS *lmp) : PairMorse(lmp), gpu_mode(GPU_FORCE)
{
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -70,6 +70,7 @@ enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
PairRESquaredGPU::PairRESquaredGPU(LAMMPS *lmp) : PairRESquared(lmp),
gpu_mode(GPU_FORCE)
{
reinitflag = 0;
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec)
error->all(FLERR,"Pair resquared/gpu requires atom style ellipsoid");

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@ -68,6 +68,7 @@ using namespace MathConst;
PairSoftGPU::PairSoftGPU(LAMMPS *lmp) : PairSoft(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -71,6 +71,7 @@ extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
PairSWGPU::PairSWGPU(LAMMPS *lmp) : PairSW(lmp), gpu_mode(GPU_FORCE)
{
cpu_time = 0.0;
reinitflag = 0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
cutghost = NULL;

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@ -71,6 +71,7 @@ PairTableGPU::PairTableGPU(LAMMPS *lmp) : PairTable(lmp),
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -67,6 +67,7 @@ PairYukawaColloidGPU::PairYukawaColloidGPU(LAMMPS *lmp) : PairYukawaColloid(lmp)
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -65,6 +65,7 @@ PairYukawaGPU::PairYukawaGPU(LAMMPS *lmp) : PairYukawa(lmp),
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}

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@ -68,6 +68,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
svector = NULL;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
reinitflag = 1;
// pair_modify settings
@ -239,6 +240,12 @@ void Pair::init()
void Pair::reinit()
{
// generalize this error message if reinit() is used by more than fix adapt
if (!reinitflag)
error->all(FLERR,"Fix adapt interface to this pair style not supported");
etail = ptail = 0.0;
for (int i = 1; i <= atom->ntypes; i++)

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@ -58,6 +58,7 @@ class Pair : protected Pointers {
int dispersionflag; // 1 if compatible with LJ/dispersion solver
int tip4pflag; // 1 if compatible with TIP4P solver
int dipoleflag; // 1 if compatible with dipole solver
int reinitflag; // 1 if compatible with fix adapt and alike
int tail_flag; // pair_modify flag for LJ tail correction
double etail,ptail; // energy/pressure tail corrections
@ -108,7 +109,7 @@ class Pair : protected Pointers {
// top-level Pair methods
void init();
void reinit();
virtual void reinit();
double mix_energy(double, double, double, double);
double mix_distance(double, double);
void write_file(int, char **);