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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-01 23:27:26 +00:00
parent 8366b35459
commit 9656958169
245 changed files with 4890 additions and 4832 deletions
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84
lib/gpu/lal_dpd.cu
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@ -37,7 +37,7 @@ texture<int4,1> vel_tex;
#define _USE_UNIFORM_SARU_LCG
#endif
// References:
// References:
// 1. Y. Afshar, F. Schmid, A. Pishevar, S. Worley, Comput. Phys. Comm. 184 (2013), 1119–1128.
// 2. C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Comm. 230 (2011), 7191-7201.
// PRNG period = 3666320093*2^32 ~ 2^64 ~ 10^19
@ -49,9 +49,9 @@ texture<int4,1> vel_tex;
#define TWO_N32 0.232830643653869628906250e-9f /* 2^-32 */
// specifically implemented for steps = 1; high = 1.0; low = -1.0
// returns uniformly distributed random numbers u in [-1.0;1.0]
// using the inherent LCG, then multiply u with sqrt(3) to "match"
// with a normal random distribution.
// returns uniformly distributed random numbers u in [-1.0;1.0]
// using the inherent LCG, then multiply u with sqrt(3) to "match"
// with a normal random distribution.
// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12)
// Curly brackets to make variables local to the scope.
#ifdef _USE_UNIFORM_SARU_LCG
@ -80,8 +80,8 @@ texture<int4,1> vel_tex;
#endif
// specifically implemented for steps = 1; high = 1.0; low = -1.0
// returns uniformly distributed random numbers u in [-1.0;1.0] using TEA8
// then multiply u with sqrt(3) to "match" with a normal random distribution
// returns uniformly distributed random numbers u in [-1.0;1.0] using TEA8
// then multiply u with sqrt(3) to "match" with a normal random distribution
// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12)
#ifdef _USE_UNIFORM_SARU_TEA8
#define SQRT3 (numtyp)1.7320508075688772935274463
@ -119,7 +119,7 @@ texture<int4,1> vel_tex;
#endif
// specifically implemented for steps = 1; high = 1.0; low = -1.0
// returns two uniformly distributed random numbers r1 and r2 in [-1.0;1.0],
// returns two uniformly distributed random numbers r1 and r2 in [-1.0;1.0],
// and uses the polar method (Marsaglia's) to transform to a normal random value
// This is used to compared with CPU DPD using RandMars::gaussian()
#ifdef _USE_GAUSSIAN_SARU_LCG
@ -160,20 +160,20 @@ texture<int4,1> vel_tex;
randnum = r2*fac; \
}
#endif
__kernel void k_dpd(const __global numtyp4 *restrict x_,
__kernel void k_dpd(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict coeff,
const int lj_types,
const __global numtyp *restrict sp_lj,
const __global int * dev_nbor,
const __global int * dev_packed,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int lj_types,
const __global numtyp *restrict sp_lj,
const __global int * dev_nbor,
const __global int * dev_packed,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag, const int inum,
const int nbor_pitch,
const int nbor_pitch,
const __global numtyp4 *restrict v_,
const __global numtyp *restrict cutsq,
const numtyp dtinvsqrt, const int seed,
const numtyp dtinvsqrt, const int seed,
const int timestep, const int tstat_only,
const int t_per_atom) {
int tid, ii, offset;
@ -185,13 +185,13 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
if (ii<inum) {
int i, numj, nbor, nbor_end;
__local int n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i];
@ -199,7 +199,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
numtyp factor_dpd;
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
factor_dpd = sp_lj[sbmask(j)];
j &= NEIGHMASK;
@ -214,7 +214,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz;
int mtype=itype*lj_types+jtype;
if (rsq<cutsq[mtype]) {
numtyp r=ucl_sqrt(rsq);
@ -231,8 +231,8 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
if (tag1 > tag2) {
tag1 = jtag; tag2 = itag;
}
numtyp randnum = (numtyp)0.0;
numtyp randnum = (numtyp)0.0;
saru(tag1, tag2, seed, timestep, randnum);
// conservative force = a0 * wd, or 0 if tstat only
@ -244,7 +244,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
force -= coeff[mtype].y*wd*wd*dot*rinv;
force += coeff[mtype].z*wd*randnum*dtinvsqrt;
force*=factor_dpd*rinv;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
@ -254,7 +254,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
// evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
// eng shifted to 0.0 at cutoff
numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd;
energy+=factor_dpd*e;
energy+=factor_dpd*e;
}
if (vflag>0) {
virial[0] += delx*delx*force;
@ -272,23 +272,23 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
} // if ii
}
__kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
__kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict coeff_in,
const __global numtyp *restrict sp_lj_in,
const __global int * dev_nbor,
const __global int * dev_packed,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag, const int inum,
const __global numtyp *restrict sp_lj_in,
const __global int * dev_nbor,
const __global int * dev_packed,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag, const int inum,
const int nbor_pitch,
const __global numtyp4 *restrict v_,
const __global numtyp *restrict cutsq,
const numtyp dtinvsqrt, const int seed,
const numtyp dtinvsqrt, const int seed,
const int timestep, const int tstat_only,
const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[4];
if (tid<4)
@ -296,7 +296,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
coeff[tid]=coeff_in[tid];
}
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
@ -305,7 +305,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
virial[i]=(acctyp)0;
__syncthreads();
if (ii<inum) {
int i, numj, nbor, nbor_end;
__local int n_stride;
@ -320,7 +320,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
numtyp factor_dpd;
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
factor_dpd = sp_lj[sbmask(j)];
j &= NEIGHMASK;
@ -335,7 +335,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<cutsq[mtype]) {
numtyp r=ucl_sqrt(rsq);
if (r < EPSILON) continue;
@ -351,8 +351,8 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
if (tag1 > tag2) {
tag1 = jtag; tag2 = itag;
}
numtyp randnum = (numtyp)0.0;
numtyp randnum = (numtyp)0.0;
saru(tag1, tag2, seed, timestep, randnum);
// conservative force = a0 * wd, or 0 if tstat only
@ -364,7 +364,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
force -= coeff[mtype].y*wd*wd*dot*rinv;
force += coeff[mtype].z*wd*randnum*dtinvsqrt;
force*=factor_dpd*rinv;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
@ -374,7 +374,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
// evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
// eng shifted to 0.0 at cutoff
numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd;
energy+=factor_dpd*e;
energy+=factor_dpd*e;
}
if (vflag>0) {
virial[0] += delx*delx*force;