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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8814 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-09-21 16:08:57 +00:00
parent 0e5b1d350f
commit 871f90c68d
6 changed files with 23 additions and 30 deletions
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16
src/GPU/Install.sh
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@ -127,10 +127,8 @@ include ..\/..\/lib\/gpu\/Makefile.lammps
cp pair_lj96_cut_gpu.cpp ..
cp pair_lj_expand_gpu.cpp ..
cp pair_lj_cut_coul_cut_gpu.cpp ..
# cp pair_lj_cut_coul_dsf.cpp ..
# cp pair_lj_cut_coul_dsf_gpu.cpp ..
# cp pair_coul_dsf.cpp ..
# cp pair_coul_dsf_gpu.cpp ..
cp pair_lj_cut_coul_dsf_gpu.cpp ..
cp pair_coul_dsf_gpu.cpp ..
cp pair_lj_cut_coul_debye_gpu.cpp ..
cp pair_born_gpu.cpp ..
cp pair_born_coul_wolf_gpu.cpp ..
@ -144,10 +142,8 @@ include ..\/..\/lib\/gpu\/Makefile.lammps
cp pair_lj96_cut_gpu.h ..
cp pair_lj_expand_gpu.h ..
cp pair_lj_cut_coul_cut_gpu.h ..
# cp pair_lj_cut_coul_dsf.h ..
# cp pair_lj_cut_coul_dsf_gpu.h ..
# cp pair_coul_dsf.h ..
# cp pair_coul_dsf_gpu.h ..
cp pair_lj_cut_coul_dsf_gpu.h ..
cp pair_coul_dsf_gpu.h ..
cp pair_lj_cut_coul_debye_gpu.h ..
cp pair_born_gpu.h ..
cp pair_born_coul_wolf_gpu.h ..
@ -197,9 +193,7 @@ elif (test $1 = 0) then
rm -f ../pair_yukawa_colloid_gpu.cpp
rm -f ../pair_dipole_cut_gpu.cpp
rm -f ../pair_dipole_sf_gpu.cpp
rm -f ../pair_lj_cut_coul_dsf.cpp
rm -f ../pair_lj_cut_coul_dsf_gpu.cpp
rm -f ../pair_coul_dsf.cpp
rm -f ../pair_coul_dsf_gpu.cpp
rm -f ../pair_lj_cut_coul_debye_gpu.cpp
rm -f ../pppm_gpu.cpp
@ -236,9 +230,7 @@ elif (test $1 = 0) then
rm -f ../pair_yukawa_colloid_gpu.h
rm -f ../pair_dipole_cut_gpu.h
rm -f ../pair_dipole_sf_gpu.h
rm -f ../pair_lj_cut_coul_dsf.h
rm -f ../pair_lj_cut_coul_dsf_gpu.h
rm -f ../pair_coul_dsf.h
rm -f ../pair_coul_dsf_gpu.h
rm -f ../pair_lj_cut_coul_debye_gpu.h
rm -f ../pppm_gpu.h

6
src/GPU/Package.sh
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@ -108,12 +108,6 @@ for file in *.cpp *.h; do
if (test $file = pair_lj_charmm_coul_long_gpu.h -a ! -e ../pair_lj_charmm_coul_long.cpp) then
continue
fi
if (test $file = pair_lj_cut_coul_dsf_gpu.cpp -a ! -e ../pair_lj_cut_coul_dsf.cpp) then
continue
fi
if (test $file = pair_lj_cut_coul_dsf_gpu.h -a ! -e ../pair_lj_cut_coul_dsf.cpp) then
continue
fi
if (test $file = pppm_gpu.cpp -a ! -e ../pppm.cpp) then
continue
fi

17
src/GPU/pair_born_coul_wolf_gpu.cpp
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@ -197,10 +197,10 @@ void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul,fpair;
double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj;
double erfcc,erfcd,v_sh,dvdrr,e_self,qisq;
double prefactor;
double r,rexp;
int *jlist;
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
evdwl = ecoul = 0.0;
@ -213,9 +213,9 @@ void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
double *special_lj = force->special_lj;
double qqrd2e = force->qqrd2e;
qisq = qtmp*qtmp;
e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
if (evflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0);
double e_shift = erfc(alf*cut_coul)/cut_coul;
double f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) /
cut_coul;
// loop over neighbors of my atoms
@ -229,6 +229,10 @@ void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
jlist = firstneigh[i];
jnum = numneigh[i];
qisq = qtmp*qtmp;
e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
if (evflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0);
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
@ -270,9 +274,10 @@ void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
f[i][2] += delz*fpair;
if (eflag) {
if (rsq < cut_coulsq)
if (rsq < cut_coulsq) {
ecoul = v_sh;
else ecoul = 0.0;
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv +
d[itype][jtype]*r6inv*r2inv - offset[itype][jtype];

1
src/GPU/pair_eam_alloy_gpu.cpp
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@ -219,6 +219,7 @@ void PairEAMAlloyGPU::file2array()
nr = setfl->nr;
drho = setfl->drho;
dr = setfl->dr;
rhomax = (nrho-1) * drho;
// ------------------------------------------------------------------
// setup frho arrays

1
src/GPU/pair_eam_fs_gpu.cpp
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@ -224,6 +224,7 @@ void PairEAMFSGPU::file2array()
nr = fs->nr;
drho = fs->drho;
dr = fs->dr;
rhomax = (nrho-1) * drho;
// ------------------------------------------------------------------
// setup frho arrays

12
src/GPU/pair_eam_gpu.cpp
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@ -41,11 +41,11 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r,
int *host_type2frho, double ***host_rhor_spline,
double ***host_z2r_spline, double ***host_frho_spline,
double rdr, double rdrho, int nrhor, int nrho, int nz2r,
int nfrho, int nr, const int nlocal, const int nall,
const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen,
int &fp_size);
double rdr, double rdrho, double rhomax,
int nrhor, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode,
FILE *screen, int &fp_size);
void eam_gpu_clear();
int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo,
@ -180,7 +180,7 @@ void PairEAMGPU::init_style()
int fp_size;
int success = eam_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
type2frho, rhor_spline, z2r_spline, frho_spline,
rdr, rdrho, nrhor, nrho, nz2r, nfrho, nr,
rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
atom->nlocal, atom->nlocal+atom->nghost, 300,
maxspecial, cell_size, gpu_mode, screen, fp_size);
GPU_EXTRA::check_flag(success,error,world);