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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6572 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-08-01 14:06:52 +00:00
parent 307b2634b3
commit ba76216025
32 changed files with 75 additions and 54 deletions
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2
src/USER-CUDA/compute_pressure_cuda.cpp
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@ -75,7 +75,7 @@ ComputePressureCuda::ComputePressureCuda(LAMMPS *lmp, int narg, char **arg) :
strcpy(id_temp,arg[3]); strcpy(id_temp,arg[3]);
int icompute = modify->find_compute(id_temp); int icompute = modify->find_compute(id_temp);
delete id_temp; delete [] id_temp;
if (modify->compute[icompute]->cudable == 0) if (modify->compute[icompute]->cudable == 0)
{ {
error->warning("Compute pressure/cuda temperature ID is not cudable! Try a temp/cuda style."); error->warning("Compute pressure/cuda temperature ID is not cudable! Try a temp/cuda style.");

1
src/USER-CUDA/domain_cuda.cpp
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@ -62,6 +62,7 @@ DomainCuda::DomainCuda(LAMMPS *lmp) : Domain(lmp)
void DomainCuda::init() void DomainCuda::init()
{ {
cuda->accelerator(0,NULL);
Domain::init(); Domain::init();
if(not cuda->finished_run) if(not cuda->finished_run)

5
src/USER-CUDA/fix_nh_cuda.cpp
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@ -65,6 +65,7 @@ FixNHCuda::FixNHCuda(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
extscalar = 1; extscalar = 1;
extvector = 0; extvector = 0;
triggerneighsq = -1;
// default values // default values
pcouple = NONE; pcouple = NONE;
@ -547,7 +548,7 @@ void FixNHCuda::init()
if (force->kspace) kspace_flag = 1; if (force->kspace) kspace_flag = 1;
else kspace_flag = 0; else kspace_flag = 0;
if (strstr(update->integrate_style,"respa")) { if (strcmp(update->integrate_style,"respa") == 0) {
nlevels_respa = ((Respa *) update->integrate)->nlevels; nlevels_respa = ((Respa *) update->integrate)->nlevels;
step_respa = ((Respa *) update->integrate)->step; step_respa = ((Respa *) update->integrate)->step;
dto = 0.5*step_respa[0]; dto = 0.5*step_respa[0];
@ -1550,7 +1551,7 @@ void FixNHCuda::reset_dt()
// If using respa, then remap is performed in innermost level // If using respa, then remap is performed in innermost level
if (strstr(update->integrate_style,"respa")) if (strcmp(update->integrate_style,"respa") == 0)
dto = 0.5*step_respa[0]; dto = 0.5*step_respa[0];
p_freq_max = 0.0; p_freq_max = 0.0;

4
src/USER-CUDA/pair_born_coul_long_cuda.cpp
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@ -180,7 +180,7 @@ void PairBornCoulLongCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_buck_coul_cut_cuda.cpp
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@ -167,7 +167,7 @@ void PairBuckCoulCutCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_buck_coul_long_cuda.cpp
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@ -178,7 +178,7 @@ void PairBuckCoulLongCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

2
src/USER-CUDA/pair_buck_cuda.cpp
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@ -164,6 +164,6 @@ void PairBuckCuda::ev_setup(int eflag, int vflag)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp
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@ -196,8 +196,8 @@ void PairCGCMMCoulCutCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp
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@ -196,8 +196,8 @@ void PairCGCMMCoulDebyeCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp
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@ -198,8 +198,8 @@ void PairCGCMMCoulLongCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_cg_cmm_cuda.cpp
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@ -193,8 +193,8 @@ void PairCGCMMCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

12
src/USER-CUDA/pair_eam_cuda.cpp
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@ -237,3 +237,15 @@ void PairEAMCuda::unpack_comm(int n, int first, double *buf)
Cuda_PairEAMCuda_UnpackComm(&cuda->shared_data,n,first,buf,cu_fp->dev_data()); Cuda_PairEAMCuda_UnpackComm(&cuda->shared_data,n,first,buf,cu_fp->dev_data());
} }
void PairEAMCuda::ev_setup(int eflag, int vflag)
{
int maxeatomold=maxeatom;
PairEAM::ev_setup(eflag,vflag);
if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
}

1
src/USER-CUDA/pair_eam_cuda.h
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@ -63,6 +63,7 @@ class PairEAMCuda : public PairEAM
class Cuda *cuda; class Cuda *cuda;
void allocate(); void allocate();
bool allocated2; bool allocated2;
virtual void ev_setup(int eflag, int vflag);
class CudaNeighList* cuda_neigh_list; class CudaNeighList* cuda_neigh_list;
cCudaData<double, F_FLOAT, x>* cu_rho; cCudaData<double, F_FLOAT, x>* cu_rho;
cCudaData<double, F_FLOAT, x>* cu_fp; cCudaData<double, F_FLOAT, x>* cu_fp;

4
src/USER-CUDA/pair_lj96_cut_cuda.cpp
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@ -176,8 +176,8 @@ void PairLJ96CutCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

5
src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp
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@ -72,6 +72,7 @@ void PairLJCharmmCoulCharmmCuda::allocate()
if(! allocated) PairLJCharmmCoulCharmm::allocate(); if(! allocated) PairLJCharmmCoulCharmm::allocate();
if(! allocated2) if(! allocated2)
{ {
cuda->accelerator(0,NULL);
allocated2 = true; allocated2 = true;
cuda->shared_data.pair.coeff1 = lj1; cuda->shared_data.pair.coeff1 = lj1;
cuda->shared_data.pair.coeff2 = lj2; cuda->shared_data.pair.coeff2 = lj2;
@ -185,8 +186,8 @@ void PairLJCharmmCoulCharmmCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

5
src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp
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@ -72,6 +72,7 @@ void PairLJCharmmCoulCharmmImplicitCuda::allocate()
if(! allocated) PairLJCharmmCoulCharmmImplicit::allocate(); if(! allocated) PairLJCharmmCoulCharmmImplicit::allocate();
if(! allocated2) if(! allocated2)
{ {
cuda->accelerator(0,NULL);
allocated2 = true; allocated2 = true;
cuda->shared_data.pair.coeff1 = lj1; cuda->shared_data.pair.coeff1 = lj1;
cuda->shared_data.pair.coeff2 = lj2; cuda->shared_data.pair.coeff2 = lj2;
@ -180,8 +181,8 @@ void PairLJCharmmCoulCharmmImplicitCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

5
src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp
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@ -79,6 +79,7 @@ void PairLJCharmmCoulLongCuda::allocate()
if(! allocated) PairLJCharmmCoulLong::allocate(); if(! allocated) PairLJCharmmCoulLong::allocate();
if(! allocated2) if(! allocated2)
{ {
cuda->accelerator(0,NULL);
allocated2 = true; allocated2 = true;
//cuda->shared_data.pair.cut = cut_lj; //cuda->shared_data.pair.cut = cut_lj;
cuda->shared_data.pair.coeff1 = lj1; cuda->shared_data.pair.coeff1 = lj1;
@ -193,8 +194,8 @@ void PairLJCharmmCoulLongCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp
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@ -159,8 +159,8 @@ void PairLJClass2CoulCutCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp
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@ -172,8 +172,8 @@ void PairLJClass2CoulLongCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_class2_cuda.cpp
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@ -164,8 +164,8 @@ void PairLJClass2Cuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp
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@ -159,8 +159,8 @@ void PairLJCutCoulCutCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp
View File

@ -160,8 +160,8 @@ void PairLJCutCoulDebyeCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp
View File

@ -213,8 +213,8 @@ void PairLJCutCoulLongCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_cut_cuda.cpp
View File

@ -176,8 +176,8 @@ void PairLJCutCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp
View File

@ -175,8 +175,8 @@ void PairLJCutExperimentalCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_lj_expand_cuda.cpp
View File

@ -177,8 +177,8 @@ void PairLJExpandCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

5
src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp
View File

@ -72,6 +72,7 @@ void PairLJGromacsCoulGromacsCuda::allocate()
if(! allocated) PairLJGromacsCoulGromacs::allocate(); if(! allocated) PairLJGromacsCoulGromacs::allocate();
if(! allocated2) if(! allocated2)
{ {
cuda->accelerator(0,NULL);
allocated2 = true; allocated2 = true;
cuda->shared_data.pair.coeff1 = lj1; cuda->shared_data.pair.coeff1 = lj1;
cuda->shared_data.pair.coeff2 = lj2; cuda->shared_data.pair.coeff2 = lj2;
@ -191,8 +192,8 @@ void PairLJGromacsCoulGromacsCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

5
src/USER-CUDA/pair_lj_gromacs_cuda.cpp
View File

@ -72,6 +72,7 @@ void PairLJGromacsCuda::allocate()
if(! allocated) PairLJGromacs::allocate(); if(! allocated) PairLJGromacs::allocate();
if(! allocated2) if(! allocated2)
{ {
cuda->accelerator(0,NULL);
allocated2 = true; allocated2 = true;
cuda->shared_data.pair.cut = cut; cuda->shared_data.pair.cut = cut;
cuda->shared_data.pair.cut_inner = cut_inner; cuda->shared_data.pair.cut_inner = cut_inner;
@ -174,8 +175,8 @@ void PairLJGromacsCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

5
src/USER-CUDA/pair_lj_smooth_cuda.cpp
View File

@ -72,6 +72,7 @@ void PairLJSmoothCuda::allocate()
if(! allocated) PairLJSmooth::allocate(); if(! allocated) PairLJSmooth::allocate();
if(! allocated2) if(! allocated2)
{ {
cuda->accelerator(0,NULL);
allocated2 = true; allocated2 = true;
cuda->shared_data.pair.cut = cut; cuda->shared_data.pair.cut = cut;
cuda->shared_data.pair.cut_inner = cut_inner; cuda->shared_data.pair.cut_inner = cut_inner;
@ -174,8 +175,8 @@ void PairLJSmoothCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

4
src/USER-CUDA/pair_morse_cuda.cpp
View File

@ -174,8 +174,8 @@ void PairMorseCuda::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatomold) if (eflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );} {delete cuda->cu_eatom; cuda->cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > ((double*)eatom, & cuda->shared_data.atom.eatom , atom->nmax );}
if (eflag_atom && atom->nmax > maxeatomold) if (vflag_atom && atom->nmax > maxeatomold)
{delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.eatom , atom->nmax, 6 );} {delete cuda->cu_vatom; cuda->cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)vatom, & cuda->shared_data.atom.vatom , atom->nmax, 6 );}
} }

2
src/USER-CUDA/pppm_cuda.cpp
View File

@ -876,7 +876,7 @@ void PPPMCuda::compute(int eflag, int vflag)
nmax = atom->nmax; nmax = atom->nmax;
memory->create(part2grid,nmax,3,"pppm:part2grid"); memory->create(part2grid,nmax,3,"pppm:part2grid");
delete cu_part2grid; delete cu_part2grid;
delete adev_data_array; delete [] adev_data_array;
adev_data_array=new dev_array[1]; adev_data_array=new dev_array[1];
cu_part2grid = new cCudaData<int , int , yx > ((int*)part2grid,adev_data_array, nmax,3); cu_part2grid = new cCudaData<int , int , yx > ((int*)part2grid,adev_data_array, nmax,3);

2
src/pair.h
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@ -127,7 +127,7 @@ class Pair : protected Pointers {
int vflag_fdotr; int vflag_fdotr;
int maxeatom,maxvatom; int maxeatom,maxvatom;
void ev_setup(int, int); virtual void ev_setup(int, int);
void ev_tally(int, int, int, int, double, double, double, void ev_tally(int, int, int, int, double, double, double,
double, double, double); double, double, double);
void ev_tally_full(int, double, double, double, double, double, double); void ev_tally_full(int, double, double, double, double, double, double);