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Add working version with old masking

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2023-03-28 02:19:46 +02:00
parent d138f975f6
commit a86d214c73
2 changed files with 63 additions and 38 deletions
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6
gromacs/atom.c
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@ -62,12 +62,12 @@ void createAtom(Atom *atom, Parameter *param) {
}
for(int j = 0; j < MAX(CLUSTER_M, VECTOR_WIDTH); j++) {
atom->diagonal_4xn_j_minus_i[j] = j - 0.5;
atom->diagonal_4xn_j_minus_i[j] = (MD_FLOAT)(j) - 0.5;
}
for(int j = 0; j < VECTOR_WIDTH / 2; j++) {
atom->diagonal_2xnn_j_minus_i[j] = j - 0.5;
atom->diagonal_2xnn_j_minus_i[VECTOR_WIDTH / 2 + j] = j - 1 - 0.5;
atom->diagonal_2xnn_j_minus_i[j] = (MD_FLOAT)(j) - 0.5;
atom->diagonal_2xnn_j_minus_i[VECTOR_WIDTH / 2 + j] = (MD_FLOAT)(j - 1) - 0.5;
}
for(int i = 0; i < CLUSTER_M * VECTOR_WIDTH; i++) {

95
gromacs/force_lj.c
View File

@ -190,15 +190,13 @@ double computeForceLJ_2xnn_half(Parameter *param, Atom *atom, Neighbor *neighbor
MD_SIMD_FLOAT zero_S = simd_broadcast(0.0);
MD_SIMD_FLOAT one_S = simd_broadcast(1.0);
/*
#if UNROLL_I == UNROLL_J
MD_SIMD_MASK diagonal_mask_S0, diagonal_mask_S2;
diagonal_mask0 = (zero_S < diagonal_jmi_S);
#if CLUSTER_M <= CLUSTER_N
MD_SIMD_MASK diagonal_mask0, diagonal_mask2;
diagonal_mask0 = simd_mask_cond_lt(zero_S, diagonal_jmi_S);
diagonal_jmi_S = diagonal_jmi_S - one_S;
diagonal_jmi_S = diagonal_jmi_S - one_S;
diagonal_mask2 = (zero_S < diagonal_jmi_S);
#elif 2 * UNROLL_I == UNROLL_J
*/
diagonal_mask2 = simd_mask_cond_lt(zero_S, diagonal_jmi_S);
#else
MD_SIMD_MASK diagonal_mask00, diagonal_mask02, diagonal_mask10, diagonal_mask12;
diagonal_mask00 = simd_mask_cond_lt(zero_S, diagonal_jmi_S);
diagonal_jmi_S = diagonal_jmi_S - one_S;
@ -210,7 +208,7 @@ double computeForceLJ_2xnn_half(Parameter *param, Atom *atom, Neighbor *neighbor
diagonal_jmi_S = diagonal_jmi_S - one_S;
diagonal_jmi_S = diagonal_jmi_S - one_S;
diagonal_mask12 = simd_mask_cond_lt(zero_S, diagonal_jmi_S);
//#endif
#endif
#pragma omp for
for(int ci = 0; ci < atom->Nclusters_local; ci++) {
@ -238,6 +236,7 @@ double computeForceLJ_2xnn_half(Parameter *param, Atom *atom, Neighbor *neighbor
MD_SIMD_FLOAT fiz2 = simd_zero();
for(int k = 0; k < numneighs; k++) {
unsigned int mask0, mask1, mask2, mask3;
int cj = neighs[k].cj;
int cj_vec_base = CJ_VECTOR_BASE_INDEX(cj);
int imask = neighs[k].imask;
@ -246,7 +245,7 @@ double computeForceLJ_2xnn_half(Parameter *param, Atom *atom, Neighbor *neighbor
MD_SIMD_MASK interact0;
MD_SIMD_MASK interact2;
gmx_load_simd_2xnn_interactions((int)imask, filter0, filter2, &interact0, &interact2);
//gmx_load_simd_2xnn_interactions((int)imask, filter0, filter2, &interact0, &interact2);
MD_SIMD_FLOAT xj_tmp = simd_load_h_duplicate(&cj_x[CL_X_OFFSET]);
MD_SIMD_FLOAT yj_tmp = simd_load_h_duplicate(&cj_x[CL_Y_OFFSET]);
@ -260,48 +259,74 @@ double computeForceLJ_2xnn_half(Parameter *param, Atom *atom, Neighbor *neighbor
MD_SIMD_FLOAT rsq0 = simd_fma(delx0, delx0, simd_fma(dely0, dely0, simd_mul(delz0, delz0)));
MD_SIMD_FLOAT rsq2 = simd_fma(delx2, delx2, simd_fma(dely2, dely2, simd_mul(delz2, delz2)));
#if CLUSTER_M == CLUSTER_N
unsigned int cond0 = (unsigned int)(cj == ci_cj0);
mask0 = (unsigned int)(0xf - 0x1 * cond0);
mask1 = (unsigned int)(0xf - 0x3 * cond0);
mask2 = (unsigned int)(0xf - 0x7 * cond0);
mask3 = (unsigned int)(0xf - 0xf * cond0);
#elif CLUSTER_M < CLUSTER_N
unsigned int cond0 = (unsigned int)((cj << 1) + 0 == ci);
unsigned int cond1 = (unsigned int)((cj << 1) + 1 == ci);
mask0 = (unsigned int)(0xff - 0x1 * cond0 - 0x1f * cond1);
mask1 = (unsigned int)(0xff - 0x3 * cond0 - 0x3f * cond1);
mask2 = (unsigned int)(0xff - 0x7 * cond0 - 0x7f * cond1);
mask3 = (unsigned int)(0xff - 0xf * cond0 - 0xff * cond1);
#else
unsigned int cond0 = (unsigned int)(cj == ci_cj0);
unsigned int cond1 = (unsigned int)(cj == ci_cj1);
mask0 = (unsigned int)(0x3 - 0x1 * cond0);
mask1 = (unsigned int)(0x3 - 0x3 * cond0);
mask2 = (unsigned int)(0x3 - cond0 * 0x3 - 0x1 * cond1);
mask3 = (unsigned int)(0x3 - cond0 * 0x3 - 0x3 * cond1);
#endif
MD_SIMD_MASK excl_mask0 = simd_mask_from_u32((mask1 << half_mask_bits) | mask0);
MD_SIMD_MASK excl_mask2 = simd_mask_from_u32((mask3 << half_mask_bits) | mask2);
MD_SIMD_MASK cutoff_mask0 = simd_mask_cond_lt(rsq0, cutforcesq_vec);
MD_SIMD_MASK cutoff_mask2 = simd_mask_cond_lt(rsq2, cutforcesq_vec);
cutoff_mask0 = simd_mask_and(cutoff_mask0, excl_mask0);
cutoff_mask2 = simd_mask_and(cutoff_mask2, excl_mask2);
/*#if UNROLL_J == UNROLL_I
if(cj == ci) {
cutoff_mask0 = cutoff_mask0 && diagonal_mask0;
cutoff_mask2 = cutoff_mask2 && diagonal_mask2;
/*
#if CLUSTER_M <= CLUSTER_N
if(ci == ci_cj0) {
cutoff_mask0 = simd_mask_and(cutoff_mask0, diagonal_mask0);
cutoff_mask2 = simd_mask_and(cutoff_mask2, diagonal_mask2);
}
#elif UNROLL_J == 2 * UNROLL_I*/
if(cj * 2 == ci) {
#else
if(ci == ci_cj0) {
cutoff_mask0 = cutoff_mask0 && diagonal_mask00;
cutoff_mask2 = cutoff_mask2 && diagonal_mask02;
} else if (cj * 2 + 1 == ci) {
} else if(ci == ci_cj1) {
cutoff_mask0 = cutoff_mask0 && diagonal_mask10;
cutoff_mask2 = cutoff_mask2 && diagonal_mask12;
}
/*else
# error "Invalid cluster configuration!"
#endif*/
#endif
*/
MD_SIMD_FLOAT sr2_0 = simd_reciprocal(rsq0);
MD_SIMD_FLOAT sr2_2 = simd_reciprocal(rsq2);
MD_SIMD_FLOAT sr6_0 = simd_mul(sr2_0, simd_mul(sr2_0, simd_mul(sr2_0, sigma6_vec)));
MD_SIMD_FLOAT sr6_2 = simd_mul(sr2_2, simd_mul(sr2_2, simd_mul(sr2_2, sigma6_vec)));
MD_SIMD_FLOAT sr6_0 = sr2_0 * sr2_0 * sr2_0;
MD_SIMD_FLOAT sr6_2 = sr2_2 * sr2_2 * sr2_2;
MD_SIMD_FLOAT force0 = simd_mul(c48_vec, simd_mul(sr6_0, simd_mul(simd_sub(sr6_0, c05_vec), simd_mul(sr2_0, eps_vec))));
MD_SIMD_FLOAT force2 = simd_mul(c48_vec, simd_mul(sr6_2, simd_mul(simd_sub(sr6_2, c05_vec), simd_mul(sr2_2, eps_vec))));
MD_SIMD_FLOAT force0 = c48_vec * sr6_0 * (sr6_0 - c05_vec) * sr2_0 * eps_vec;
MD_SIMD_FLOAT force2 = c48_vec * sr6_2 * (sr6_2 - c05_vec) * sr2_2 * eps_vec;
MD_SIMD_FLOAT tx0 = select_by_mask(simd_mul(delx0, force0), cutoff_mask0);
MD_SIMD_FLOAT ty0 = select_by_mask(simd_mul(dely0, force0), cutoff_mask0);
MD_SIMD_FLOAT tz0 = select_by_mask(simd_mul(delz0, force0), cutoff_mask0);
MD_SIMD_FLOAT tx2 = select_by_mask(simd_mul(delx2, force2), cutoff_mask2);
MD_SIMD_FLOAT ty2 = select_by_mask(simd_mul(dely2, force2), cutoff_mask2);
MD_SIMD_FLOAT tz2 = select_by_mask(simd_mul(delz2, force2), cutoff_mask2);
MD_SIMD_FLOAT tx0 = select_by_mask(delx0 * force0, cutoff_mask0);
MD_SIMD_FLOAT ty0 = select_by_mask(dely0 * force0, cutoff_mask0);
MD_SIMD_FLOAT tz0 = select_by_mask(delz0 * force0, cutoff_mask0);
MD_SIMD_FLOAT tx2 = select_by_mask(delx2 * force2, cutoff_mask2);
MD_SIMD_FLOAT ty2 = select_by_mask(dely2 * force2, cutoff_mask2);
MD_SIMD_FLOAT tz2 = select_by_mask(delz2 * force2, cutoff_mask2);
fix0 = simd_add(fix0, tx0);
fiy0 = simd_add(fiy0, ty0);
fiz0 = simd_add(fiz0, tz0);
fix2 = simd_add(fix2, tx2);
fiy2 = simd_add(fiy2, ty2);
fiz2 = simd_add(fiz2, tz2);
fix0 += tx0;
fiy0 += ty0;
fiz0 += tz0;
fix2 += tx2;
fiy2 += ty2;
fiz2 += tz2;
#ifdef HALF_NEIGHBOR_LISTS_CHECK_CJ
if(cj < CJ1_FROM_CI(atom->Nlocal)) {