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Converting cilk vectorization directives to the openmp standard and changing some more depracated vector intrinsics. Data alignment directives for compiler vectorization are still mostly intel specific.

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This commit is contained in:
Mike Brown
2021-07-26 11:22:21 -07:00
parent 1345c25f41
commit fefcd0e2af
33 changed files with 1013 additions and 189 deletions
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8
src/INTEL/angle_charmm_intel.cpp
View File

@ -162,7 +162,11 @@ void AngleCharmmIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n ++) { for (int n = nfrom; n < nto; n ++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -246,7 +250,11 @@ void AngleCharmmIntel::eval(const int vflag,
// apply force to each of 3 atoms // apply force to each of 3 atoms
#ifdef LMP_INTEL_USE_SIMDOFF #ifdef LMP_INTEL_USE_SIMDOFF
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

8
src/INTEL/angle_harmonic_intel.cpp
View File

@ -162,7 +162,11 @@ void AngleHarmonicIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n ++) { for (int n = nfrom; n < nto; n ++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -228,7 +232,11 @@ void AngleHarmonicIntel::eval(const int vflag,
// apply force to each of 3 atoms // apply force to each of 3 atoms
#ifdef LMP_INTEL_USE_SIMDOFF #ifdef LMP_INTEL_USE_SIMDOFF
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

8
src/INTEL/bond_fene_intel.cpp
View File

@ -158,7 +158,11 @@ void BondFENEIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n ++) { for (int n = nfrom; n < nto; n ++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -215,7 +219,11 @@ void BondFENEIntel::eval(const int vflag,
// apply force to each of 2 atoms // apply force to each of 2 atoms
#ifdef LMP_INTEL_USE_SIMDOFF #ifdef LMP_INTEL_USE_SIMDOFF
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

8
src/INTEL/bond_harmonic_intel.cpp
View File

@ -155,7 +155,11 @@ void BondHarmonicIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n ++) { for (int n = nfrom; n < nto; n ++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -184,7 +188,11 @@ void BondHarmonicIntel::eval(const int vflag,
// apply force to each of 2 atoms // apply force to each of 2 atoms
#ifdef LMP_INTEL_USE_SIMDOFF #ifdef LMP_INTEL_USE_SIMDOFF
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

19
src/INTEL/dihedral_charmm_intel.cpp
View File

@ -181,9 +181,16 @@ void DihedralCharmmIntel::eval(const int vflag,
} }
#if defined(LMP_SIMD_COMPILER_TEST) #if defined(LMP_SIMD_COMPILER_TEST)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:sedihedral, sevdwl, secoul, sv0, sv1, sv2, \
sv3, sv4, sv5, spv0, spv1, spv2, spv3, spv4, \
spv5)
#else
#pragma simd reduction(+:sedihedral, sevdwl, secoul, sv0, sv1, sv2, \ #pragma simd reduction(+:sedihedral, sevdwl, secoul, sv0, sv1, sv2, \
sv3, sv4, sv5, spv0, spv1, spv2, spv3, spv4, spv5) sv3, sv4, sv5, spv0, spv1, spv2, spv3, spv4, \
spv5)
#endif
#pragma vector aligned
for (int n = nfrom; n < nto; n++) { for (int n = nfrom; n < nto; n++) {
#endif #endif
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -329,7 +336,11 @@ void DihedralCharmmIntel::eval(const int vflag,
#if defined(LMP_SIMD_COMPILER_TEST) #if defined(LMP_SIMD_COMPILER_TEST)
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i2 < nlocal) { if (NEWTON_BOND || i2 < nlocal) {
@ -408,7 +419,11 @@ void DihedralCharmmIntel::eval(const int vflag,
// apply force to each of 4 atoms // apply force to each of 4 atoms
#if defined(LMP_SIMD_COMPILER_TEST) #if defined(LMP_SIMD_COMPILER_TEST)
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

8
src/INTEL/dihedral_fourier_intel.cpp
View File

@ -154,7 +154,11 @@ void DihedralFourierIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n ++) { for (int n = nfrom; n < nto; n ++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -304,7 +308,11 @@ void DihedralFourierIntel::eval(const int vflag,
} }
#ifdef LMP_INTEL_USE_SIMDOFF #ifdef LMP_INTEL_USE_SIMDOFF
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

8
src/INTEL/dihedral_harmonic_intel.cpp
View File

@ -154,7 +154,11 @@ void DihedralHarmonicIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n ++) { for (int n = nfrom; n < nto; n ++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -299,7 +303,11 @@ void DihedralHarmonicIntel::eval(const int vflag,
} }
#ifdef LMP_INTEL_USE_SIMDOFF #ifdef LMP_INTEL_USE_SIMDOFF
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

8
src/INTEL/dihedral_opls_intel.cpp
View File

@ -158,7 +158,11 @@ void DihedralOPLSIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n ++) { for (int n = nfrom; n < nto; n ++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -319,7 +323,11 @@ void DihedralOPLSIntel::eval(const int vflag,
} }
#ifdef LMP_INTEL_USE_SIMDOFF #ifdef LMP_INTEL_USE_SIMDOFF
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

32
src/INTEL/fix_intel.cpp
View File

@ -635,19 +635,31 @@ void FixIntel::reduce_results(acc_t * _noalias const f_scalar)
if (_nthreads == 4) { if (_nthreads == 4) {
acc_t *f_scalar3 = f_scalar2 + f_stride4; acc_t *f_scalar3 = f_scalar2 + f_stride4;
acc_t *f_scalar4 = f_scalar3 + f_stride4; acc_t *f_scalar4 = f_scalar3 + f_stride4;
_use_simd_pragma("vector aligned") #if defined(USE_OMP_SIMD)
_use_simd_pragma("simd") #pragma omp simd aligned(f_scalar,f_scalar2,f_scalar3,f_scalar4:64)
#elif defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int n = 0; n < o_range; n++) for (int n = 0; n < o_range; n++)
f_scalar[n] += f_scalar2[n] + f_scalar3[n] + f_scalar4[n]; f_scalar[n] += f_scalar2[n] + f_scalar3[n] + f_scalar4[n];
} else if (_nthreads == 2) { } else if (_nthreads == 2) {
_use_simd_pragma("vector aligned") #if defined(USE_OMP_SIMD)
_use_simd_pragma("simd") #pragma omp simd aligned(f_scalar,f_scalar2:64)
#elif defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int n = 0; n < o_range; n++) for (int n = 0; n < o_range; n++)
f_scalar[n] += f_scalar2[n]; f_scalar[n] += f_scalar2[n];
} else { } else {
acc_t *f_scalar3 = f_scalar2 + f_stride4; acc_t *f_scalar3 = f_scalar2 + f_stride4;
_use_simd_pragma("vector aligned") #if defined(USE_OMP_SIMD)
_use_simd_pragma("simd") #pragma omp simd aligned(f_scalar,f_scalar2,f_scalar3:64)
#elif defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int n = 0; n < o_range; n++) for (int n = 0; n < o_range; n++)
f_scalar[n] += f_scalar2[n] + f_scalar3[n]; f_scalar[n] += f_scalar2[n] + f_scalar3[n];
} }
@ -662,8 +674,12 @@ void FixIntel::reduce_results(acc_t * _noalias const f_scalar)
acc_t *f_scalar2 = f_scalar + f_stride4; acc_t *f_scalar2 = f_scalar + f_stride4;
for (int t = 1; t < _nthreads; t++) { for (int t = 1; t < _nthreads; t++) {
_use_simd_pragma("vector aligned") #if defined(USE_OMP_SIMD)
_use_simd_pragma("simd") #pragma omp simd aligned(f_scalar,f_scalar2:64)
#elif defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int n = iifrom; n < iito; n++) for (int n = iifrom; n < iito; n++)
f_scalar[n] += f_scalar2[n]; f_scalar[n] += f_scalar2[n];
f_scalar2 += f_stride4; f_scalar2 += f_stride4;

66
src/INTEL/fix_nh_intel.cpp
View File

@ -99,8 +99,12 @@ void FixNHIntel::remap()
if (allremap) { if (allremap) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
const double d0 = x[i].x - b0; const double d0 = x[i].x - b0;
@ -112,8 +116,12 @@ void FixNHIntel::remap()
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (mask[i] & dilate_group_bit) { if (mask[i] & dilate_group_bit) {
@ -278,8 +286,12 @@ void FixNHIntel::remap()
if (allremap) { if (allremap) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0; x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
@ -288,8 +300,12 @@ void FixNHIntel::remap()
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (mask[i] & dilate_group_bit) { if (mask[i] & dilate_group_bit) {
@ -415,8 +431,12 @@ void FixNHIntel::nh_v_press()
if (igroup == 0) { if (igroup == 0) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
v[i].x *= f0; v[i].x *= f0;
@ -425,8 +445,12 @@ void FixNHIntel::nh_v_press()
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
@ -448,8 +472,12 @@ void FixNHIntel::nve_v()
double * _noalias const v = atom->v[0]; double * _noalias const v = atom->v[0];
const double * _noalias const f = atom->f[0]; const double * _noalias const f = atom->f[0];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) for (int i = 0; i < _nlocal3; i++)
v[i] += _dtfm[i] * f[i]; v[i] += _dtfm[i] * f[i];
@ -468,15 +496,23 @@ void FixNHIntel::nve_x()
if (igroup == 0) { if (igroup == 0) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) for (int i = 0; i < _nlocal3; i++)
x[i] += dtv * v[i]; x[i] += dtv * v[i];
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) { for (int i = 0; i < _nlocal3; i++) {
if (_dtfm[i] != 0.0) if (_dtfm[i] != 0.0)
@ -500,15 +536,23 @@ void FixNHIntel::nh_v_temp()
if (igroup == 0) { if (igroup == 0) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) for (int i = 0; i < _nlocal3; i++)
v[i] *= factor_eta; v[i] *= factor_eta;
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) { for (int i = 0; i < _nlocal3; i++) {
if (_dtfm[i] != 0.0) if (_dtfm[i] != 0.0)

24
src/INTEL/fix_nve_asphere_intel.cpp
View File

@ -97,8 +97,12 @@ void FixNVEAsphereIntel::initial_integrate(int /*vflag*/)
dtq = 0.5 * dtv; dtq = 0.5 * dtv;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) { for (int i = 0; i < _nlocal3; i++) {
v[i] += _dtfm[i] * f[i]; v[i] += _dtfm[i] * f[i];
@ -108,8 +112,12 @@ void FixNVEAsphereIntel::initial_integrate(int /*vflag*/)
// update angular momentum by 1/2 step // update angular momentum by 1/2 step
if (igroup == 0) { if (igroup == 0) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
double *quat = bonus[ellipsoid[i]].quat; double *quat = bonus[ellipsoid[i]].quat;
@ -118,8 +126,12 @@ void FixNVEAsphereIntel::initial_integrate(int /*vflag*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
@ -143,8 +155,12 @@ void FixNVEAsphereIntel::final_integrate()
const double * _noalias const torque = atom->torque[0]; const double * _noalias const torque = atom->torque[0];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) { for (int i = 0; i < _nlocal3; i++) {
v[i] += _dtfm[i] * f[i]; v[i] += _dtfm[i] * f[i];

36
src/INTEL/fix_nve_intel.cpp
View File

@ -68,8 +68,12 @@ void FixNVEIntel::initial_integrate(int /*vflag*/)
if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) { if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
const double dtfm = dtf / atom->mass[1]; const double dtfm = dtf / atom->mass[1];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) { for (int i = 0; i < _nlocal3; i++) {
v[i] += dtfm * f[i]; v[i] += dtfm * f[i];
@ -78,8 +82,12 @@ void FixNVEIntel::initial_integrate(int /*vflag*/)
} else if (igroup == 0) { } else if (igroup == 0) {
if (neighbor->ago == 0) reset_dt(); if (neighbor->ago == 0) reset_dt();
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) { for (int i = 0; i < _nlocal3; i++) {
v[i] += _dtfm[i] * f[i]; v[i] += _dtfm[i] * f[i];
@ -88,8 +96,12 @@ void FixNVEIntel::initial_integrate(int /*vflag*/)
} else { } else {
if (neighbor->ago == 0) reset_dt(); if (neighbor->ago == 0) reset_dt();
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) { for (int i = 0; i < _nlocal3; i++) {
if (_dtfm[i] != 0.0) { if (_dtfm[i] != 0.0) {
@ -112,16 +124,24 @@ void FixNVEIntel::final_integrate()
_nlocal3 = 3 * atom->nlocal; _nlocal3 = 3 * atom->nlocal;
const double dtfm = dtf / atom->mass[1]; const double dtfm = dtf / atom->mass[1];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) for (int i = 0; i < _nlocal3; i++)
v[i] += dtfm * f[i]; v[i] += dtfm * f[i];
} else if (igroup == 0) { } else if (igroup == 0) {
if (neighbor->ago == 0) reset_dt(); if (neighbor->ago == 0) reset_dt();
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) { for (int i = 0; i < _nlocal3; i++) {
v[i] += _dtfm[i] * f[i]; v[i] += _dtfm[i] * f[i];
@ -129,8 +149,12 @@ void FixNVEIntel::final_integrate()
} else { } else {
if (neighbor->ago == 0) reset_dt(); if (neighbor->ago == 0) reset_dt();
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int i = 0; i < _nlocal3; i++) for (int i = 0; i < _nlocal3; i++)
v[i] += _dtfm[i] * f[i]; v[i] += _dtfm[i] * f[i];

12
src/INTEL/improper_cvff_intel.cpp
View File

@ -165,7 +165,11 @@ void ImproperCvffIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n++) { for (int n = nfrom; n < nto; n++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -247,7 +251,11 @@ void ImproperCvffIntel::eval(const int vflag,
flt_t p, pd; flt_t p, pd;
#ifdef LMP_INTEL_USE_SIMDOFF_FIX #ifdef LMP_INTEL_USE_SIMDOFF_FIX
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (m == 2) { if (m == 2) {
@ -319,7 +327,11 @@ void ImproperCvffIntel::eval(const int vflag,
// apply force to each of 4 atoms // apply force to each of 4 atoms
#ifdef LMP_INTEL_USE_SIMDOFF_FIX #ifdef LMP_INTEL_USE_SIMDOFF_FIX
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

8
src/INTEL/improper_harmonic_intel.cpp
View File

@ -167,7 +167,11 @@ void ImproperHarmonicIntel::eval(const int vflag,
if (VFLAG && vflag) { if (VFLAG && vflag) {
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
} }
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5) #pragma simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int n = nfrom; n < nto; n++) { for (int n = nfrom; n < nto; n++) {
#else #else
for (int n = nfrom; n < nto; n += npl) { for (int n = nfrom; n < nto; n += npl) {
@ -276,7 +280,11 @@ void ImproperHarmonicIntel::eval(const int vflag,
// apply force to each of 4 atoms // apply force to each of 4 atoms
#ifdef LMP_INTEL_USE_SIMDOFF #ifdef LMP_INTEL_USE_SIMDOFF
#if defined(USE_OMP_SIMD)
#pragma omp ordered simd
#else
#pragma simdoff #pragma simdoff
#endif
#endif #endif
{ {
if (NEWTON_BOND || i1 < nlocal) { if (NEWTON_BOND || i1 < nlocal) {

3
src/INTEL/intel_intrinsics.h
View File

@ -127,7 +127,8 @@ struct vector_ops<double, KNC> {
} }
template<int scale> template<int scale>
static fvec gather(const fvec &from, bvec mask, const ivec &idx, const void *base) { static fvec gather(const fvec &from, bvec mask, const ivec &idx, const void *base) {
return _mm512_mask_i32logather_pd(from, mask, idx, base, scale); return _mm512_mask_i32gather_pd(from, mask, _mm512_castsi512_si256(idx),
base, scale);
} }
static fvec blend(const bvec &mask, const fvec &a, const fvec &b) { static fvec blend(const bvec &mask, const fvec &a, const fvec &b) {
return _mm512_mask_blend_pd(mask, a, b); return _mm512_mask_blend_pd(mask, a, b);

34
src/INTEL/intel_intrinsics_airebo.h
View File

@ -511,7 +511,8 @@ public:
const int scale) { const int scale) {
assert(scale == sizeof(FVEC_SCAL_T)); assert(scale == sizeof(FVEC_SCAL_T));
# if FVEC_LEN==8 # if FVEC_LEN==8
return FVEC_SUFFIX(_mm512_i32logather_)(idx.val_, mem, sizeof(FVEC_SCAL_T)); return FVEC_SUFFIX(_mm512_i32gather_)(_mm512_castsi512_si256(idx.val_),
mem, sizeof(FVEC_SCAL_T));
# else # else
return FVEC_SUFFIX(_mm512_i32gather_)(idx.val_, mem, sizeof(FVEC_SCAL_T)); return FVEC_SUFFIX(_mm512_i32gather_)(idx.val_, mem, sizeof(FVEC_SCAL_T));
# endif # endif
@ -522,8 +523,8 @@ public:
) { ) {
assert(scale == sizeof(FVEC_SCAL_T)); assert(scale == sizeof(FVEC_SCAL_T));
# if FVEC_LEN==8 # if FVEC_LEN==8
return FVEC_SUFFIX(_mm512_mask_i32logather_)(src.val_, mask.val_, idx.val_, return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_,
mem, sizeof(FVEC_SCAL_T)); _mm512_castsi512_si256(idx.val_), mem, sizeof(FVEC_SCAL_T));
# else # else
return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_, idx.val_, return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_, idx.val_,
mem, sizeof(FVEC_SCAL_T)); mem, sizeof(FVEC_SCAL_T));
@ -609,8 +610,8 @@ public:
) { ) {
assert(scale == sizeof(FVEC_SCAL_T)); assert(scale == sizeof(FVEC_SCAL_T));
# if FVEC_LEN==8 # if FVEC_LEN==8
return FVEC_SUFFIX(_mm512_mask_i32logather_)(src.val_, mask.val_, idx.val_, return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_,
mem, sizeof(FVEC_SCAL_T)); _mm512_castsi512_si256(idx.val_), mem, sizeof(FVEC_SCAL_T));
# else # else
return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_, idx.val_, return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_, idx.val_,
mem, sizeof(FVEC_SCAL_T)); mem, sizeof(FVEC_SCAL_T));
@ -622,8 +623,9 @@ public:
) { ) {
assert(scale == sizeof(FVEC_SCAL_T)); assert(scale == sizeof(FVEC_SCAL_T));
# if FVEC_LEN==8 # if FVEC_LEN==8
FVEC_SUFFIX(_mm512_mask_i32loscatter_)(mem, mask.val_, idx.val_, a.val_, FVEC_SUFFIX(_mm512_mask_i32scatter_)(mem, mask.val_,
sizeof(FVEC_SCAL_T)); _mm512_castsi512_si256(idx.val_),
a.val_, sizeof(FVEC_SCAL_T));
# else # else
FVEC_SUFFIX(_mm512_mask_i32scatter_)(mem, mask.val_, idx.val_, a.val_, FVEC_SUFFIX(_mm512_mask_i32scatter_)(mem, mask.val_, idx.val_, a.val_,
sizeof(FVEC_SCAL_T)); sizeof(FVEC_SCAL_T));
@ -666,11 +668,11 @@ public:
const double * mem, const int scale const double * mem, const int scale
) { ) {
assert(scale == sizeof(double)); assert(scale == sizeof(double));
__m512d lo = _mm512_mask_i32logather_pd(src.lo_, mask.val_, idx.val_, mem, __m512d lo = _mm512_mask_i32gather_pd(src.lo_, mask.val_,
sizeof(double)); _mm512_castsi512_si256(idx.val_),
__m512d hi = _mm512_mask_i32logather_pd(src.hi_, get_bvec_hi(mask.val_), mem, sizeof(double));
get_ivec_hi(idx.val_), mem, __m512d hi = _mm512_mask_i32gather_pd(src.hi_, get_bvec_hi(mask.val_),
sizeof(double)); _mm512_castsi512_si256(get_ivec_hi(idx.val_)), mem, sizeof(double));
return avec16pd(lo, hi); return avec16pd(lo, hi);
} }
VEC_INLINE static void mask_i32loscatter( VEC_INLINE static void mask_i32loscatter(
@ -678,10 +680,12 @@ public:
const avec16pd &a, const int scale const avec16pd &a, const int scale
) { ) {
assert(scale == sizeof(double)); assert(scale == sizeof(double));
_mm512_mask_i32loscatter_pd(mem, mask.val_, idx.val_, a.lo_, _mm512_mask_i32scatter_pd(mem, mask.val_,
_mm512_castsi512_si256(idx.val_), a.lo_,
sizeof(double)); sizeof(double));
_mm512_mask_i32loscatter_pd(mem, get_bvec_hi(mask.val_), _mm512_mask_i32scatter_pd(mem, get_bvec_hi(mask.val_),
get_ivec_hi(idx.val_), a.hi_, sizeof(double)); _mm512_castsi512_si256(get_ivec_hi(idx.val_)),
a.hi_, sizeof(double));
} }
#define AVEC2_BINOP(the_sym, the_name) \ #define AVEC2_BINOP(the_sym, the_name) \

200
src/INTEL/intel_preprocess.h
View File

@ -17,8 +17,13 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifdef __INTEL_LLVM_COMPILER #ifdef __INTEL_LLVM_COMPILER
#define USE_OMP_SIMD
#define __INTEL_COMPILER __INTEL_LLVM_COMPILER #define __INTEL_COMPILER __INTEL_LLVM_COMPILER
#define __INTEL_COMPILER_BUILD_DATE __INTEL_LLVM_COMPILER #define __INTEL_COMPILER_BUILD_DATE __INTEL_LLVM_COMPILER
#define _MM_SCALE_1 1
#define _MM_SCALE_2 2
#define _MM_SCALE_4 4
#define _MM_SCALE_8 8
#endif #endif
#ifdef __INTEL_COMPILER #ifdef __INTEL_COMPILER
@ -332,6 +337,9 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
#endif #endif
// TO BE DEPRECATED
#ifndef USE_OMP_SIMD
#define IP_PRE_fdotr_acc_force_l5(lf, lt, minlocal, nthreads, f_start, \ #define IP_PRE_fdotr_acc_force_l5(lf, lt, minlocal, nthreads, f_start, \
f_stride, pos, ov0, ov1, ov2, \ f_stride, pos, ov0, ov1, ov2, \
ov3, ov4, ov5) \ ov3, ov4, ov5) \
@ -526,6 +534,198 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
} \ } \
} }
#else
#define IP_PRE_fdotr_acc_force_l5(lf, lt, minlocal, nthreads, f_start, \
f_stride, pos, ov0, ov1, ov2, \
ov3, ov4, ov5) \
{ \
acc_t *f_scalar = &f_start[0].x; \
flt_t *x_scalar = &pos[minlocal].x; \
int f_stride4 = f_stride * 4; \
_alignvar(acc_t ovv[16],64); \
int vwidth; \
if (sizeof(acc_t) == sizeof(double)) \
vwidth = INTEL_COMPILE_WIDTH/2; \
else \
vwidth = INTEL_COMPILE_WIDTH; \
if (vwidth < 4) vwidth = 4; \
_use_simd_pragma("omp simd aligned(ovv:64)") \
for (int v = 0; v < vwidth; v++) ovv[v] = (acc_t)0.0; \
int remainder = lt % vwidth; \
if (lf > lt) remainder = 0; \
const int v_range = lt - remainder; \
if (nthreads == 2) { \
acc_t *f_scalar2 = f_scalar + f_stride4; \
for (int n = lf; n < v_range; n += vwidth) { \
_use_simd_pragma("omp simd aligned(f_scalar,f_scalar2,ovv,x_scalar:64)")\
for (int v = 0; v < vwidth; v++) { \
f_scalar[n+v] += f_scalar2[n+v]; \
ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
} \
ov3 += f_scalar[n+1] * x_scalar[n+0]; \
ov4 += f_scalar[n+2] * x_scalar[n+0]; \
ov5 += f_scalar[n+2] * x_scalar[n+1]; \
if (vwidth > 4) { \
ov3 += f_scalar[n+5] * x_scalar[n+4]; \
ov4 += f_scalar[n+6] * x_scalar[n+4]; \
ov5 += f_scalar[n+6] * x_scalar[n+5]; \
} \
if (vwidth > 8) { \
ov3 += f_scalar[n+9] * x_scalar[n+8]; \
ov3 += f_scalar[n+13] * x_scalar[n+12]; \
ov4 += f_scalar[n+10] * x_scalar[n+8]; \
ov4 += f_scalar[n+14] * x_scalar[n+12]; \
ov5 += f_scalar[n+10] * x_scalar[n+9]; \
ov5 += f_scalar[n+14] * x_scalar[n+13]; \
} \
} \
_use_simd_pragma("vector aligned") \
_use_simd_pragma("ivdep") \
_use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)") \
for (int n = v_range; n < lt; n++) \
f_scalar[n] += f_scalar2[n]; \
} else if (nthreads==4) { \
acc_t *f_scalar2 = f_scalar + f_stride4; \
acc_t *f_scalar3 = f_scalar2 + f_stride4; \
acc_t *f_scalar4 = f_scalar3 + f_stride4; \
for (int n = lf; n < v_range; n += vwidth) { \
_use_simd_pragma("omp simd aligned(f_scalar,f_scalar2,f_scalar3,f_scalar4,ovv:64)") \
for (int v = 0; v < vwidth; v++) { \
f_scalar[n+v] += f_scalar2[n+v] + f_scalar3[n+v] + \
f_scalar4[n+v]; \
ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
} \
ov3 += f_scalar[n+1] * x_scalar[n+0]; \
ov4 += f_scalar[n+2] * x_scalar[n+0]; \
ov5 += f_scalar[n+2] * x_scalar[n+1]; \
if (vwidth > 4) { \
ov3 += f_scalar[n+5] * x_scalar[n+4]; \
ov4 += f_scalar[n+6] * x_scalar[n+4]; \
ov5 += f_scalar[n+6] * x_scalar[n+5]; \
} \
if (vwidth > 8) { \
ov3 += f_scalar[n+9] * x_scalar[n+8]; \
ov3 += f_scalar[n+13] * x_scalar[n+12]; \
ov4 += f_scalar[n+10] * x_scalar[n+8]; \
ov4 += f_scalar[n+14] * x_scalar[n+12]; \
ov5 += f_scalar[n+10] * x_scalar[n+9]; \
ov5 += f_scalar[n+14] * x_scalar[n+13]; \
} \
} \
_use_simd_pragma("vector aligned") \
_use_simd_pragma("ivdep") \
_use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)") \
for (int n = v_range; n < lt; n++) \
f_scalar[n] += f_scalar2[n] + f_scalar3[n] + f_scalar4[n]; \
} else if (nthreads==1) { \
for (int n = lf; n < v_range; n += vwidth) { \
_use_simd_pragma("omp simd aligned(ovv,f_scalar,x_scalar:64)") \
for (int v = 0; v < vwidth; v++) \
ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
ov3 += f_scalar[n+1] * x_scalar[n+0]; \
ov4 += f_scalar[n+2] * x_scalar[n+0]; \
ov5 += f_scalar[n+2] * x_scalar[n+1]; \
if (vwidth > 4) { \
ov3 += f_scalar[n+5] * x_scalar[n+4]; \
ov4 += f_scalar[n+6] * x_scalar[n+4]; \
ov5 += f_scalar[n+6] * x_scalar[n+5]; \
} \
if (vwidth > 8) { \
ov3 += f_scalar[n+9] * x_scalar[n+8]; \
ov3 += f_scalar[n+13] * x_scalar[n+12]; \
ov4 += f_scalar[n+10] * x_scalar[n+8]; \
ov4 += f_scalar[n+14] * x_scalar[n+12]; \
ov5 += f_scalar[n+10] * x_scalar[n+9]; \
ov5 += f_scalar[n+14] * x_scalar[n+13]; \
} \
} \
} else if (nthreads==3) { \
acc_t *f_scalar2 = f_scalar + f_stride4; \
acc_t *f_scalar3 = f_scalar2 + f_stride4; \
for (int n = lf; n < v_range; n += vwidth) { \
_use_simd_pragma("omp simd aligned(f_scalar,f_scalar2,f_scalar3,ovv,x_scalar:64)") \
for (int v = 0; v < vwidth; v++) { \
f_scalar[n+v] += f_scalar2[n+v] + f_scalar3[n+v]; \
ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
} \
ov3 += f_scalar[n+1] * x_scalar[n+0]; \
ov4 += f_scalar[n+2] * x_scalar[n+0]; \
ov5 += f_scalar[n+2] * x_scalar[n+1]; \
if (vwidth > 4) { \
ov3 += f_scalar[n+5] * x_scalar[n+4]; \
ov4 += f_scalar[n+6] * x_scalar[n+4]; \
ov5 += f_scalar[n+6] * x_scalar[n+5]; \
} \
if (vwidth > 8) { \
ov3 += f_scalar[n+9] * x_scalar[n+8]; \
ov3 += f_scalar[n+13] * x_scalar[n+12]; \
ov4 += f_scalar[n+10] * x_scalar[n+8]; \
ov4 += f_scalar[n+14] * x_scalar[n+12]; \
ov5 += f_scalar[n+10] * x_scalar[n+9]; \
ov5 += f_scalar[n+14] * x_scalar[n+13]; \
} \
} \
_use_simd_pragma("vector aligned") \
_use_simd_pragma("ivdep") \
_use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)") \
for (int n = v_range; n < lt; n++) \
f_scalar[n] += f_scalar2[n] + f_scalar3[n]; \
} \
for (int n = v_range; n < lt; n += 4) { \
_use_simd_pragma("vector aligned") \
_use_simd_pragma("ivdep") \
for (int v = 0; v < 4; v++) \
ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
ov3 += f_scalar[n+1] * x_scalar[n+0]; \
ov4 += f_scalar[n+2] * x_scalar[n+0]; \
ov5 += f_scalar[n+2] * x_scalar[n+1]; \
} \
ov0 += ovv[0]; \
ov1 += ovv[1]; \
ov2 += ovv[2]; \
if (vwidth > 4) { \
ov0 += ovv[4]; \
ov1 += ovv[5]; \
ov2 += ovv[6]; \
} \
if (vwidth > 8) { \
ov0 += ovv[8] + ovv[12]; \
ov1 += ovv[9] + ovv[13]; \
ov2 += ovv[10] + ovv[14]; \
} \
}
#define IP_PRE_fdotr_acc_force(nall, minlocal, nthreads, f_start, \
f_stride, pos, offload, vflag, ov0, ov1, \
ov2, ov3, ov4, ov5) \
{ \
int o_range = (nall - minlocal) * 4; \
IP_PRE_omp_range_id_align(iifrom, iito, tid, o_range, nthreads, \
sizeof(acc_t)); \
\
acc_t *f_scalar = &f_start[0].x; \
int f_stride4 = f_stride * 4; \
int t; \
if (vflag == VIRIAL_FDOTR) t = 4; else t = 1; \
acc_t *f_scalar2 = f_scalar + f_stride4 * t; \
for ( ; t < nthreads; t++) { \
_use_simd_pragma("omp simd aligned(f_scalar,f_scalar2:64)") \
for (int n = iifrom; n < iito; n++) \
f_scalar[n] += f_scalar2[n]; \
f_scalar2 += f_stride4; \
} \
\
if (vflag == VIRIAL_FDOTR) { \
int nt_min = MIN(4,nthreads); \
IP_PRE_fdotr_acc_force_l5(iifrom, iito, minlocal, nt_min, f_start, \
f_stride, pos, ov0, ov1, ov2, ov3, ov4, \
ov5); \
} \
}
#endif
#ifdef _LMP_INTEL_OFFLOAD #ifdef _LMP_INTEL_OFFLOAD
#include <sys/time.h> #include <sys/time.h>

181
src/INTEL/intel_simd.h
View File

@ -173,7 +173,7 @@ namespace ip_simd {
} }
inline SIMD_double SIMD_gather(const double *p, const SIMD_int &i) { inline SIMD_double SIMD_gather(const double *p, const SIMD_int &i) {
return _mm512_i32logather_pd(i, p, _MM_SCALE_8); return _mm512_i32gather_pd(_mm512_castsi512_si256(i), p, _MM_SCALE_8);
} }
inline SIMD_int SIMD_gather(const SIMD_mask &m, const int *p, inline SIMD_int SIMD_gather(const SIMD_mask &m, const int *p,
@ -190,8 +190,8 @@ namespace ip_simd {
inline SIMD_double SIMD_gather(const SIMD_mask &m, const double *p, inline SIMD_double SIMD_gather(const SIMD_mask &m, const double *p,
const SIMD_int &i) { const SIMD_int &i) {
return _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, p, return _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_MM_SCALE_8); _mm512_castsi512_si256(i), p, _MM_SCALE_8);
} }
template <typename T> template <typename T>
@ -227,8 +227,8 @@ namespace ip_simd {
inline SIMD_double SIMD_gatherz(const SIMD_mask &m, const double *p, inline SIMD_double SIMD_gatherz(const SIMD_mask &m, const double *p,
const SIMD_int &i) { const SIMD_int &i) {
return _mm512_mask_i32logather_pd( _mm512_set1_pd(0.0), m, i, p, return _mm512_mask_i32gather_pd( _mm512_set1_pd(0.0), m,
_MM_SCALE_8); _mm512_castsi512_si256(i),p, _MM_SCALE_8);
} }
// ------- Store Operations // ------- Store Operations
@ -257,7 +257,8 @@ namespace ip_simd {
inline void SIMD_scatter(const SIMD_mask &m, double *p, inline void SIMD_scatter(const SIMD_mask &m, double *p,
const SIMD_int &i, const SIMD_double &vec) { const SIMD_int &i, const SIMD_double &vec) {
_mm512_mask_i32loscatter_pd(p, m, i, vec, _MM_SCALE_8); _mm512_mask_i32scatter_pd(p, m, _mm512_castsi512_si256(i), vec,
_MM_SCALE_8);
} }
// ------- Arithmetic Operations // ------- Arithmetic Operations
@ -834,22 +835,28 @@ namespace ip_simd {
inline void SIMD_atom_gather(const SIMD_mask &m, const double *atom, inline void SIMD_atom_gather(const SIMD_mask &m, const double *atom,
const SIMD_int &i, SIMD_double &x, const SIMD_int &i, SIMD_double &x,
SIMD_double &y, SIMD_double &z) { SIMD_double &y, SIMD_double &z) {
x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom, x = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), atom,
_MM_SCALE_2); _MM_SCALE_2);
y = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+1, y = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), atom+1,
_MM_SCALE_2); _MM_SCALE_2);
z = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+2, z = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), atom+2,
_MM_SCALE_2); _MM_SCALE_2);
} }
inline void SIMD_atom_gather(const SIMD_mask &m, const double *atom, inline void SIMD_atom_gather(const SIMD_mask &m, const double *atom,
const SIMD_int &i, SIMD_double &x, const SIMD_int &i, SIMD_double &x,
SIMD_double &y, SIMD_double &z, SIMD_int &type) { SIMD_double &y, SIMD_double &z, SIMD_int &type) {
x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom, x = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), atom,
_MM_SCALE_2); _MM_SCALE_2);
y = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+1, y = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), atom+1,
_MM_SCALE_2); _MM_SCALE_2);
z = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+2, z = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), atom+2,
_MM_SCALE_2); _MM_SCALE_2);
type = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), m, i, atom+3, type = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), m, i, atom+3,
_MM_SCALE_2); _MM_SCALE_2);
@ -888,10 +895,12 @@ namespace ip_simd {
const SIMD_int &joffset, SIMD_double &eng) { const SIMD_int &joffset, SIMD_double &eng) {
SIMD_double jeng; SIMD_double jeng;
SIMD_conflict_pi_reduce1(rmask, joffset, eng); SIMD_conflict_pi_reduce1(rmask, joffset, eng);
jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, jeng = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask,
_mm512_castsi512_si256(joffset),
force, _MM_SCALE_2); force, _MM_SCALE_2);
jeng = jeng + eng; jeng = jeng + eng;
_mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, rmask, _mm512_castsi512_si256(joffset),
jeng, _MM_SCALE_2);
} }
inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force, inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force,
@ -899,20 +908,24 @@ namespace ip_simd {
SIMD_double engd, jeng; SIMD_double engd, jeng;
engd = _mm512_cvtps_pd(_mm512_castps512_ps256(eng)); engd = _mm512_cvtps_pd(_mm512_castps512_ps256(eng));
SIMD_conflict_pi_reduce1(rmask, joffset, engd); SIMD_conflict_pi_reduce1(rmask, joffset, engd);
jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, jeng = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask,
_mm512_castsi512_si256(joffset),
force, _MM_SCALE_2); force, _MM_SCALE_2);
jeng = jeng + engd; jeng = jeng + engd;
_mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, rmask, _mm512_castsi512_si256(joffset),
jeng, _MM_SCALE_2);
SIMD_mask rmask2 = rmask >> 8; SIMD_mask rmask2 = rmask >> 8;
engd = _mm512_cvtps_pd(_mm512_castps512_ps256( engd = _mm512_cvtps_pd(_mm512_castps512_ps256(
_mm512_shuffle_f32x4(eng,eng,238))); _mm512_shuffle_f32x4(eng,eng,238)));
SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238); SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
SIMD_conflict_pi_reduce1(rmask2, joffset2, engd); SIMD_conflict_pi_reduce1(rmask2, joffset2, engd);
jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2, jeng = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask2,
_mm512_castsi512_si256(joffset2),
force, _MM_SCALE_2); force, _MM_SCALE_2);
jeng = jeng + engd; jeng = jeng + engd;
_mm512_mask_i32loscatter_pd(force, rmask2, joffset2, jeng, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, rmask2, _mm512_castsi512_si256(joffset2),
jeng, _MM_SCALE_2);
} }
inline void SIMD_jeng_update_hi(const SIMD_mask &mask, float *force, inline void SIMD_jeng_update_hi(const SIMD_mask &mask, float *force,
@ -926,10 +939,12 @@ namespace ip_simd {
SIMD_double jeng; SIMD_double jeng;
SIMD_conflict_pi_reduce1(rmask, joffset, eng); SIMD_conflict_pi_reduce1(rmask, joffset, eng);
jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, jeng = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask,
_mm512_castsi512_si256(joffset),
force, _MM_SCALE_2); force, _MM_SCALE_2);
jeng = jeng + eng; jeng = jeng + eng;
_mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, rmask, _mm512_castsi512_si256(joffset),
jeng, _MM_SCALE_2);
} }
inline void SIMD_safe_jforce(const SIMD_mask &m, float *force, inline void SIMD_safe_jforce(const SIMD_mask &m, float *force,
@ -956,18 +971,24 @@ namespace ip_simd {
SIMD_double &fy, SIMD_double &fz) { SIMD_double &fy, SIMD_double &fz) {
SIMD_conflict_pi_reduce3(m, i, fx, fy, fz); SIMD_conflict_pi_reduce3(m, i, fx, fy, fz);
SIMD_double jfrc; SIMD_double jfrc;
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force, jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc + fx; jfrc = jfrc + fx;
_mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, m, _mm512_castsi512_si256(i), jfrc,
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force + 1,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc + fy; jfrc = jfrc + fy;
_mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+1, m, _mm512_castsi512_si256(i), jfrc,
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force + 2,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc + fz; jfrc = jfrc + fz;
_mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+2, m, _mm512_castsi512_si256(i), jfrc,
_MM_SCALE_2);
} }
inline void SIMD_safe_jforce(const SIMD_mask &rmask, double *force, inline void SIMD_safe_jforce(const SIMD_mask &rmask, double *force,
@ -979,18 +1000,24 @@ namespace ip_simd {
amzd = _mm512_cvtps_pd(_mm512_castps512_ps256(amz)); amzd = _mm512_cvtps_pd(_mm512_castps512_ps256(amz));
SIMD_conflict_pi_reduce3(rmask, joffset, amxd, amyd, amzd); SIMD_conflict_pi_reduce3(rmask, joffset, amxd, amyd, amzd);
SIMD_double jfrc; SIMD_double jfrc;
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask,
_mm512_castsi512_si256(joffset),
force, _MM_SCALE_2); force, _MM_SCALE_2);
jfrc = jfrc + amxd; jfrc = jfrc + amxd;
_mm512_mask_i32loscatter_pd(force, rmask, joffset, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, rmask, _mm512_castsi512_si256(joffset),
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, jfrc, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask,
_mm512_castsi512_si256(joffset),
force + 1, _MM_SCALE_2); force + 1, _MM_SCALE_2);
jfrc = jfrc + amyd; jfrc = jfrc + amyd;
_mm512_mask_i32loscatter_pd(force+1, rmask, joffset, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+1, rmask, _mm512_castsi512_si256(joffset),
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset, jfrc, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask,
_mm512_castsi512_si256(joffset),
force + 2, _MM_SCALE_2); force + 2, _MM_SCALE_2);
jfrc = jfrc + amzd; jfrc = jfrc + amzd;
_mm512_mask_i32loscatter_pd(force+2, rmask, joffset, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+2, rmask, _mm512_castsi512_si256(joffset),
jfrc, _MM_SCALE_2);
SIMD_mask rmask2 = rmask >> 8; SIMD_mask rmask2 = rmask >> 8;
amxd = _mm512_cvtps_pd(_mm512_castps512_ps256( amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(
@ -1001,18 +1028,26 @@ namespace ip_simd {
_mm512_shuffle_f32x4(amz,amz,238))); _mm512_shuffle_f32x4(amz,amz,238)));
SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238); SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
SIMD_conflict_pi_reduce3(rmask2, joffset2, amxd, amyd, amzd); SIMD_conflict_pi_reduce3(rmask2, joffset2, amxd, amyd, amzd);
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2, jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask2,
_mm512_castsi512_si256(joffset2),
force, _MM_SCALE_2); force, _MM_SCALE_2);
jfrc = jfrc + amxd; jfrc = jfrc + amxd;
_mm512_mask_i32loscatter_pd(force, rmask2, joffset2, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, rmask2, _mm512_castsi512_si256(joffset2),
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2, jfrc, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask2,
_mm512_castsi512_si256(joffset2),
force + 1, _MM_SCALE_2); force + 1, _MM_SCALE_2);
jfrc = jfrc + amyd; jfrc = jfrc + amyd;
_mm512_mask_i32loscatter_pd(force+1, rmask2, joffset2, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+1, rmask2,
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2, _mm512_castsi512_si256(joffset2), jfrc,
_MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), rmask2,
_mm512_castsi512_si256(joffset2),
force + 2, _MM_SCALE_2); force + 2, _MM_SCALE_2);
jfrc = jfrc + amzd; jfrc = jfrc + amzd;
_mm512_mask_i32loscatter_pd(force+2, rmask2, joffset2, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+2, rmask2,
_mm512_castsi512_si256(joffset2), jfrc,
_MM_SCALE_2);
} }
inline void SIMD_jforce_update(const SIMD_mask &m, float *force, inline void SIMD_jforce_update(const SIMD_mask &m, float *force,
@ -1064,18 +1099,24 @@ namespace ip_simd {
const SIMD_int &i, const SIMD_double &fx, const SIMD_int &i, const SIMD_double &fx,
const SIMD_double &fy, const SIMD_double &fz) { const SIMD_double &fy, const SIMD_double &fz) {
SIMD_double jfrc; SIMD_double jfrc;
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force, jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc - fx; jfrc = jfrc - fx;
_mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, m, _mm512_castsi512_si256(i), jfrc,
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force + 1,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc - fy; jfrc = jfrc - fy;
_mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+1, m, _mm512_castsi512_si256(i), jfrc,
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force + 2,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc - fz; jfrc = jfrc - fz;
_mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+2, m, _mm512_castsi512_si256(i), jfrc,
_MM_SCALE_2);
} }
inline void SIMD_jforce_update(const SIMD_mask &rmask, inline void SIMD_jforce_update(const SIMD_mask &rmask,
@ -1502,11 +1543,12 @@ namespace ip_simd {
fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl); fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl);
fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl); fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl);
SIMD_conflict_pi_reduce1(hmask, k, hevdwl); SIMD_conflict_pi_reduce1(hmask, k, hevdwl);
SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), SIMD_double keng = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), hmask,
hmask, k, force + 3, _mm512_castsi512_si256(k),
_MM_SCALE_2); force + 3, _MM_SCALE_2);
keng = keng + hevdwl; keng = keng + hevdwl;
_mm512_mask_i32loscatter_pd(force + 3, hmask, k, keng, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force + 3, hmask, _mm512_castsi512_si256(k),
keng, _MM_SCALE_2);
} }
} }
@ -1523,11 +1565,12 @@ namespace ip_simd {
fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl); fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl);
fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl); fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl);
SIMD_conflict_pi_reduce1(hmask, k, hevdwl); SIMD_conflict_pi_reduce1(hmask, k, hevdwl);
SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), SIMD_double keng = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), hmask,
hmask, k, force + 3, _mm512_castsi512_si256(k),
_MM_SCALE_2); force + 3, _MM_SCALE_2);
keng = keng + hevdwl; keng = keng + hevdwl;
_mm512_mask_i32loscatter_pd(force + 3, hmask, k, keng, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force + 3, hmask, _mm512_castsi512_si256(k),
keng, _MM_SCALE_2);
} }
SIMD_mask hmask2 = hmask >> 8; SIMD_mask hmask2 = hmask >> 8;
facradd = _mm512_cvtps_pd(_mm512_castps512_ps256( facradd = _mm512_cvtps_pd(_mm512_castps512_ps256(
@ -1539,11 +1582,13 @@ namespace ip_simd {
fjtmp2 = SIMD_add(fjtmp2, hmask2, fjtmp2, hevdwl); fjtmp2 = SIMD_add(fjtmp2, hmask2, fjtmp2, hevdwl);
SIMD_int k2 = _mm512_shuffle_i32x4(k, k, 238); SIMD_int k2 = _mm512_shuffle_i32x4(k, k, 238);
SIMD_conflict_pi_reduce1(hmask2, k2, hevdwl); SIMD_conflict_pi_reduce1(hmask2, k2, hevdwl);
SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), SIMD_double keng = _mm512_mask_i32gather_pd(_mm512_undefined_pd(),
hmask2, k2, force + 3, hmask2,
_MM_SCALE_2); _mm512_castsi512_si256(k2),
force + 3, _MM_SCALE_2);
keng = keng + hevdwl; keng = keng + hevdwl;
_mm512_mask_i32loscatter_pd(force + 3, hmask2, k2, keng, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force + 3, hmask2, _mm512_castsi512_si256(k2),
keng, _MM_SCALE_2);
} }
} }
@ -1815,24 +1860,32 @@ namespace ip_simd {
const int EFLAG, const int eatom, const int EFLAG, const int eatom,
const SIMD_double &fwtmp) { const SIMD_double &fwtmp) {
SIMD_double jfrc; SIMD_double jfrc;
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force, jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc + fx; jfrc = jfrc + fx;
_mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force, m, _mm512_castsi512_si256(i), jfrc,
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force + 1,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc + fy; jfrc = jfrc + fy;
_mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+1, m, _mm512_castsi512_si256(i), jfrc,
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2, _MM_SCALE_2);
jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i), force + 2,
_MM_SCALE_2); _MM_SCALE_2);
jfrc = jfrc + fz; jfrc = jfrc + fz;
_mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+2, m, _mm512_castsi512_si256(i), jfrc,
_MM_SCALE_2);
if (EFLAG) { if (EFLAG) {
if (eatom) { if (eatom) {
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, jfrc = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), m,
_mm512_castsi512_si256(i),
force + 3, _MM_SCALE_2); force + 3, _MM_SCALE_2);
jfrc = jfrc + fwtmp; jfrc = jfrc + fwtmp;
_mm512_mask_i32loscatter_pd(force+3, m, i, jfrc, _MM_SCALE_2); _mm512_mask_i32scatter_pd(force+3, m, _mm512_castsi512_si256(i), jfrc,
_MM_SCALE_2);
} }
} }
} }

26
src/INTEL/npair_full_bin_ghost_intel.cpp
View File

@ -324,7 +324,11 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
const int bstart = binhead[ibin + binstart[k]]; const int bstart = binhead[ibin + binstart[k]];
const int bend = binhead[ibin + binend[k]]; const int bend = binhead[ibin + binend[k]];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int jj = bstart; jj < bend; jj++) for (int jj = bstart; jj < bend; jj++)
tj[ncount++] = binpacked[jj]; tj[ncount++] = binpacked[jj];
@ -345,15 +349,23 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
const int bstart = binhead[ibin + stencil[k]]; const int bstart = binhead[ibin + stencil[k]];
const int bend = binhead[ibin + stencil[k] + 1]; const int bend = binhead[ibin + stencil[k] + 1];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int jj = bstart; jj < bend; jj++) for (int jj = bstart; jj < bend; jj++)
tj[ncount++] = binpacked[jj]; tj[ncount++] = binpacked[jj];
} }
} // if i < nlocal } // if i < nlocal
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int u = 0; u < ncount; u++) { for (int u = 0; u < ncount; u++) {
const int j = tj[u]; const int j = tj[u];
@ -425,12 +437,16 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
int alln = n; int alln = n;
n = 0; n = 0;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#ifdef LMP_INTEL_NBOR_COMPAT #ifdef LMP_INTEL_NBOR_COMPAT
#pragma ivdep #pragma ivdep
#else #else
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif #endif
#endif
#pragma vector aligned
#endif #endif
for (int u = 0; u < alln; u++) { for (int u = 0; u < alln; u++) {
int which; int which;
@ -454,12 +470,16 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
alln = n2; alln = n2;
n2 = maxnbors * 2; n2 = maxnbors * 2;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#ifdef LMP_INTEL_NBOR_COMPAT #ifdef LMP_INTEL_NBOR_COMPAT
#pragma ivdep #pragma ivdep
#else #else
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif #endif
#endif
#pragma vector aligned
#endif #endif
for (int u = n2; u < alln; u++) { for (int u = n2; u < alln; u++) {
int which; int which;

40
src/INTEL/npair_intel.cpp
View File

@ -344,14 +344,22 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
const int bstart = binhead[ibin + binstart[k]]; const int bstart = binhead[ibin + binstart[k]];
const int bend = binhead[ibin + binend[k]]; const int bend = binhead[ibin + binend[k]];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int jj = bstart; jj < bend; jj++) for (int jj = bstart; jj < bend; jj++)
tj[ncount++] = binpacked[jj]; tj[ncount++] = binpacked[jj];
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int u = 0; u < ncount; u++) { for (int u = 0; u < ncount; u++) {
const int j = tj[u]; const int j = tj[u];
@ -375,7 +383,11 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
const int bstart = binhead[ibin]; const int bstart = binhead[ibin];
const int bend = binhead[ibin + 1]; const int bend = binhead[ibin + 1];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int jj = bstart; jj < bend; jj++) { for (int jj = bstart; jj < bend; jj++) {
const int j = binpacked[jj]; const int j = binpacked[jj];
@ -533,12 +545,16 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
n = pack_offset; n = pack_offset;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#ifdef LMP_INTEL_NBOR_COMPAT #ifdef LMP_INTEL_NBOR_COMPAT
#pragma ivdep #pragma ivdep
#else #else
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif #endif
#endif
#pragma vector aligned
#endif #endif
for (int u = n; u < alln; u++) { for (int u = n; u < alln; u++) {
int which; int which;
@ -566,12 +582,16 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
n2 = pack_offset + maxnbors; n2 = pack_offset + maxnbors;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#ifdef LMP_INTEL_NBOR_COMPAT #ifdef LMP_INTEL_NBOR_COMPAT
#pragma ivdep #pragma ivdep
#else #else
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif #endif
#endif
#pragma vector aligned
#endif #endif
for (int u = n2; u < alln; u++) { for (int u = n2; u < alln; u++) {
int which; int which;
@ -737,8 +757,14 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
int jnum = numneigh[i]; int jnum = numneigh[i];
if (!THREE) IP_PRE_neighbor_pad(jnum, offload); if (!THREE) IP_PRE_neighbor_pad(jnum, offload);
#if __INTEL_COMPILER+0 > 1499 #if __INTEL_COMPILER+0 > 1499
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(max:vlmax,vgmax) \
reduction(min:vlmin, vgmin)
#else
#pragma simd reduction(max:vlmax,vgmax) \
reduction(min:vlmin, vgmin)
#endif
#pragma vector aligned #pragma vector aligned
#pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
#endif #endif
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
const int j = jlist[jj] & NEIGHMASK; const int j = jlist[jj] & NEIGHMASK;
@ -782,8 +808,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
int jnum = numneigh[i]; int jnum = numneigh[i];
if (!THREE) IP_PRE_neighbor_pad(jnum, offload); if (!THREE) IP_PRE_neighbor_pad(jnum, offload);
int jj = 0; int jj = 0;
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
const int which = jlist[jj] >> SBBITS & 3; const int which = jlist[jj] >> SBBITS & 3;
const int j = jlist[jj] & NEIGHMASK; const int j = jlist[jj] & NEIGHMASK;

10
src/INTEL/pair_buck_coul_cut_intel.cpp
View File

@ -248,12 +248,18 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
fxtmp = fytmp = fztmp = (acc_t)0; fxtmp = fytmp = fztmp = (acc_t)0;
if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0; if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
if (NEWTON_PAIR == 0) if (NEWTON_PAIR == 0)
if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; if (vflag == VIRIAL_PAIR)
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5) sv0, sv1, sv2, sv3, sv4, sv5)
#endif
#pragma vector aligned
#endif #endif
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
flt_t forcecoul, forcebuck, evdwl, ecoul; flt_t forcecoul, forcebuck, evdwl, ecoul;

9
src/INTEL/pair_buck_coul_long_intel.cpp
View File

@ -309,9 +309,14 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
secoul, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
secoul, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
#pragma vector aligned #pragma vector aligned
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
sv0, sv1, sv2, sv3, sv4, sv5)
#endif #endif
for (int jj = 0; jj < ej; jj++) { for (int jj = 0; jj < ej; jj++) {
flt_t forcecoul, forcebuck, evdwl, ecoul; flt_t forcecoul, forcebuck, evdwl, ecoul;

10
src/INTEL/pair_buck_intel.cpp
View File

@ -230,12 +230,18 @@ void PairBuckIntel::eval(const int offload, const int vflag,
fxtmp = fytmp = fztmp = (acc_t)0; fxtmp = fytmp = fztmp = (acc_t)0;
if (EFLAG) fwtmp = sevdwl = (acc_t)0; if (EFLAG) fwtmp = sevdwl = (acc_t)0;
if (NEWTON_PAIR == 0) if (NEWTON_PAIR == 0)
if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; if (vflag == VIRIAL_PAIR)
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5) sv0, sv1, sv2, sv3, sv4, sv5)
#endif
#pragma vector aligned
#endif #endif
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {

7
src/INTEL/pair_dpd_intel.cpp
View File

@ -289,9 +289,14 @@ void PairDPDIntel::eval(const int offload, const int vflag,
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5) sv0, sv1, sv2, sv3, sv4, sv5)
#endif
#pragma vector aligned
#endif #endif
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
flt_t forcelj, evdwl; flt_t forcelj, evdwl;

37
src/INTEL/pair_eam_intel.cpp
View File

@ -327,8 +327,12 @@ void PairEAMIntel::eval(const int offload, const int vflag,
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:rhoi)
#else
#pragma simd reduction(+:rhoi) #pragma simd reduction(+:rhoi)
#endif
#pragma vector aligned
#endif #endif
for (int jj = 0; jj < ej; jj++) { for (int jj = 0; jj < ej; jj++) {
int jtype; int jtype;
@ -369,23 +373,35 @@ void PairEAMIntel::eval(const int offload, const int vflag,
const int rcount = nall; const int rcount = nall;
if (nthreads == 2) { if (nthreads == 2) {
double *trho2 = rho + nmax; double *trho2 = rho + nmax;
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
for (int n = 0; n < rcount; n++) for (int n = 0; n < rcount; n++)
rho[n] += trho2[n]; rho[n] += trho2[n];
} else if (nthreads == 4) { } else if (nthreads == 4) {
double *trho2 = rho + nmax; double *trho2 = rho + nmax;
double *trho3 = trho2 + nmax; double *trho3 = trho2 + nmax;
double *trho4 = trho3 + nmax; double *trho4 = trho3 + nmax;
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
for (int n = 0; n < rcount; n++) for (int n = 0; n < rcount; n++)
rho[n] += trho2[n] + trho3[n] + trho4[n]; rho[n] += trho2[n] + trho3[n] + trho4[n];
} else { } else {
double *trhon = rho + nmax; double *trhon = rho + nmax;
for (int t = 1; t < nthreads; t++) { for (int t = 1; t < nthreads; t++) {
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
for (int n = 0; n < rcount; n++) for (int n = 0; n < rcount; n++)
rho[n] += trhon[n]; rho[n] += trhon[n];
trhon += nmax; trhon += nmax;
@ -414,8 +430,12 @@ void PairEAMIntel::eval(const int offload, const int vflag,
if (EFLAG) tevdwl = (acc_t)0.0; if (EFLAG) tevdwl = (acc_t)0.0;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:tevdwl)
#else
#pragma simd reduction(+:tevdwl) #pragma simd reduction(+:tevdwl)
#endif
#pragma vector aligned
#endif #endif
for (int ii = iifrom; ii < iito; ++ii) { for (int ii = iifrom; ii < iito; ++ii) {
const int i = ilist[ii]; const int i = ilist[ii];
@ -510,9 +530,14 @@ void PairEAMIntel::eval(const int offload, const int vflag,
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5) sv0, sv1, sv2, sv3, sv4, sv5)
#endif
#pragma vector aligned
#endif #endif
for (int jj = 0; jj < ej; jj++) { for (int jj = 0; jj < ej; jj++) {
int jtype; int jtype;

15
src/INTEL/pair_gayberne_intel.cpp
View File

@ -449,9 +449,14 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
__assume(packed_j % INTEL_MIC_VECTOR_WIDTH == 0); __assume(packed_j % INTEL_MIC_VECTOR_WIDTH == 0);
#endif #endif
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp,fytmp,fztmp,fwtmp,t1tmp,t2tmp, \
t3tmp,sevdwl,sv0,sv1,sv2,sv3,sv4,sv5)
#else
#pragma simd reduction(+:fxtmp,fytmp,fztmp,fwtmp,t1tmp,t2tmp, \
t3tmp,sevdwl,sv0,sv1,sv2,sv3,sv4,sv5)
#endif
#pragma vector aligned #pragma vector aligned
#pragma simd reduction(+:fxtmp,fytmp,fztmp,fwtmp,t1tmp,t2tmp,t3tmp, \
sevdwl,sv0,sv1,sv2,sv3,sv4,sv5)
#endif #endif
for (int jj = 0; jj < packed_j; jj++) { for (int jj = 0; jj < packed_j; jj++) {
flt_t a2_0, a2_1, a2_2, a2_3, a2_4, a2_5, a2_6, a2_7, a2_8; flt_t a2_0, a2_1, a2_2, a2_3, a2_4, a2_5, a2_6, a2_7, a2_8;
@ -806,8 +811,12 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
acc_t *f_scalar2 = f_scalar + fst4; acc_t *f_scalar2 = f_scalar + fst4;
for (int t = 1; t < nthreads; t++) { for (int t = 1; t < nthreads; t++) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma vector aligned
#endif #endif
for (int n = iifrom * 8; n < sto; n++) for (int n = iifrom * 8; n < sto; n++)
f_scalar[n] += f_scalar2[n]; f_scalar[n] += f_scalar2[n];

9
src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
View File

@ -294,9 +294,14 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
secoul, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
secoul, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
#pragma vector aligned #pragma vector aligned
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
sv0, sv1, sv2, sv3, sv4, sv5)
#endif #endif
for (int jj = 0; jj < ej; jj++) { for (int jj = 0; jj < ej; jj++) {
flt_t forcecoul, forcelj, evdwl; flt_t forcecoul, forcelj, evdwl;

9
src/INTEL/pair_lj_charmm_coul_long_intel.cpp
View File

@ -314,9 +314,14 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
secoul, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
secoul, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
#pragma vector aligned #pragma vector aligned
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
sv0, sv1, sv2, sv3, sv4, sv5)
#endif #endif
for (int jj = 0; jj < ej; jj++) { for (int jj = 0; jj < ej; jj++) {
flt_t forcecoul, forcelj, evdwl, ecoul; flt_t forcecoul, forcelj, evdwl, ecoul;

9
src/INTEL/pair_lj_cut_coul_long_intel.cpp
View File

@ -305,9 +305,14 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
secoul, sv0, sv1, sv2, sv3, sv4, sv5)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
secoul, sv0, sv1, sv2, sv3, sv4, sv5)
#endif
#pragma vector aligned #pragma vector aligned
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
sv0, sv1, sv2, sv3, sv4, sv5)
#endif #endif
for (int jj = 0; jj < ej; jj++) { for (int jj = 0; jj < ej; jj++) {
flt_t forcecoul, forcelj, evdwl, ecoul; flt_t forcecoul, forcelj, evdwl, ecoul;

8
src/INTEL/pair_lj_cut_intel.cpp
View File

@ -241,9 +241,15 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5) \
aligned(jlist,x,ljc12oi,special_lj,f,lj34i:64)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5) sv0, sv1, sv2, sv3, sv4, sv5)
#pragma vector aligned
#endif
#endif #endif
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
flt_t forcelj, evdwl; flt_t forcelj, evdwl;

6
src/INTEL/pair_sw_intel.cpp
View File

@ -371,8 +371,12 @@ void PairSWIntel::eval(const int offload, const int vflag,
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl)
#else
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl) #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl)
#endif
#pragma vector aligned
#endif #endif
for (int jj = 0; jj < ejnum_pad; jj++) { for (int jj = 0; jj < ejnum_pad; jj++) {
acc_t fjxtmp, fjytmp, fjztmp, fjtmp; acc_t fjxtmp, fjytmp, fjztmp, fjtmp;

214
src/INTEL/pppm_disp_intel.cpp
View File

@ -770,8 +770,12 @@ void PPPMDispIntel::particle_map(double delx, double dely, double delz,
IP_PRE_omp_range_id_align(iifrom, iito, tid, nlocal, nthr, sizeof(ATOM_T)); IP_PRE_omp_range_id_align(iifrom, iito, tid, nlocal, nthr, sizeof(ATOM_T));
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:flag)
#else
#pragma simd reduction(+:flag) #pragma simd reduction(+:flag)
#endif
#pragma vector aligned
#endif #endif
for (int i = iifrom; i < iito; i++) { for (int i = iifrom; i < iito; i++) {
@ -876,7 +880,11 @@ void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> * /*buffers*/)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho_lookup[idx][k]; rho[0][k] = rho_lookup[idx][k];
@ -885,7 +893,11 @@ void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower; k <= nupper; k++) { for (int k = nlower; k <= nupper; k++) {
FFT_SCALAR r1,r2,r3; FFT_SCALAR r1,r2,r3;
@ -917,8 +929,12 @@ void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int mzy = m*nix + mz; int mzy = m*nix + mz;
FFT_SCALAR x0 = y0*rho[1][m]; FFT_SCALAR x0 = y0*rho[1][m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mzyx = l + mzy; int mzyx = l + mzy;
@ -939,7 +955,11 @@ void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> * /*buffers*/)
IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr); IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr);
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int i = ifrom; i < ito; i++) { for (int i = ifrom; i < ito; i++) {
for (int j = 1; j < nthr; j++) { for (int j = 1; j < nthr; j++) {
@ -1025,7 +1045,11 @@ void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> * /*buffers*/)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho6_lookup[idx][k]; rho[0][k] = rho6_lookup[idx][k];
@ -1034,7 +1058,11 @@ void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1,r2,r3; FFT_SCALAR r1,r2,r3;
@ -1067,8 +1095,12 @@ void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int mzy = m*nix + mz; int mzy = m*nix + mz;
FFT_SCALAR x0 = y0*rho[1][m]; FFT_SCALAR x0 = y0*rho[1][m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mzyx = l + mzy; int mzyx = l + mzy;
@ -1089,7 +1121,11 @@ void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> * /*buffers*/)
IP_PRE_omp_range_id(ifrom, ito, tid, ngrid_6, nthr); IP_PRE_omp_range_id(ifrom, ito, tid, ngrid_6, nthr);
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int i = ifrom; i < ito; i++) { for (int i = ifrom; i < ito; i++) {
for (int j = 1; j < nthr; j++) { for (int j = 1; j < nthr; j++) {
@ -1173,7 +1209,11 @@ void PPPMDispIntel::make_rho_a(IntelBuffers<flt_t,acc_t> * /*buffers*/)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho6_lookup[idx][k]; rho[0][k] = rho6_lookup[idx][k];
@ -1182,7 +1222,11 @@ void PPPMDispIntel::make_rho_a(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1,r2,r3; FFT_SCALAR r1,r2,r3;
@ -1215,8 +1259,12 @@ void PPPMDispIntel::make_rho_a(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int my = m + nysum; int my = m + nysum;
FFT_SCALAR x0 = y0*rho[1][m]; FFT_SCALAR x0 = y0*rho[1][m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l + nxsum; int mx = l + nxsum;
@ -1307,7 +1355,11 @@ void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> * /*buffers*/)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho6_lookup[idx][k]; rho[0][k] = rho6_lookup[idx][k];
@ -1316,7 +1368,11 @@ void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1,r2,r3; FFT_SCALAR r1,r2,r3;
@ -1349,8 +1405,12 @@ void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int mzy = m*nix + mz; int mzy = m*nix + mz;
FFT_SCALAR x0 = y0*rho[1][m]; FFT_SCALAR x0 = y0*rho[1][m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mzyx = l + mzy; int mzyx = l + mzy;
@ -1373,7 +1433,11 @@ void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> * /*buffers*/)
IP_PRE_omp_range_id(ifrom, ito, tid, ngrid_6*nsplit, nthr); IP_PRE_omp_range_id(ifrom, ito, tid, ngrid_6*nsplit, nthr);
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int i = ifrom; i < ito; i++) { for (int i = ifrom; i < ito; i++) {
for (int j = 1; j < nthr; j++) { for (int j = 1; j < nthr; j++) {
@ -1454,7 +1518,11 @@ void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho0[k] = rho_lookup[idx][k]; rho0[k] = rho_lookup[idx][k];
@ -1463,7 +1531,11 @@ void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower; k <= nupper; k++) { for (int k = nlower; k <= nupper; k++) {
FFT_SCALAR r1 = rho_coeff[order-1][k]; FFT_SCALAR r1 = rho_coeff[order-1][k];
@ -1498,8 +1570,12 @@ void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int my = m+nysum; int my = m+nysum;
FFT_SCALAR y0 = z0*rho1[m]; FFT_SCALAR y0 = z0*rho1[m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l+nxsum; int mx = l+nxsum;
@ -1624,7 +1700,11 @@ void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho_lookup[idx][k]; rho[0][k] = rho_lookup[idx][k];
@ -1636,7 +1716,11 @@ void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower; k <= nupper; k++) { for (int k = nlower; k <= nupper; k++) {
FFT_SCALAR r1,r2,r3,dr1,dr2,dr3; FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
@ -1680,8 +1764,12 @@ void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR eky_p = drho[1][m] * rho[2][n]; FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
FFT_SCALAR ekz_p = rho[1][m] * drho[2][n]; FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l + nxsum; int mx = l + nxsum;
@ -1702,7 +1790,11 @@ void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int i = ifrom; i < ito; i++) { for (int i = ifrom; i < ito; i++) {
particle_ekx[i] *= hx_inv; particle_ekx[i] *= hx_inv;
@ -1802,7 +1894,11 @@ void PPPMDispIntel::fieldforce_g_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho0[k] = rho6_lookup[idx][k]; rho0[k] = rho6_lookup[idx][k];
@ -1811,7 +1907,11 @@ void PPPMDispIntel::fieldforce_g_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1 = rho_coeff_6[order_6-1][k]; FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
@ -1846,8 +1946,12 @@ void PPPMDispIntel::fieldforce_g_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int my = m+nysum; int my = m+nysum;
FFT_SCALAR y0 = z0*rho1[m]; FFT_SCALAR y0 = z0*rho1[m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l+nxsum; int mx = l+nxsum;
@ -1967,7 +2071,11 @@ void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho6_lookup[idx][k]; rho[0][k] = rho6_lookup[idx][k];
@ -1979,7 +2087,11 @@ void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1,r2,r3,dr1,dr2,dr3; FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
@ -2023,8 +2135,12 @@ void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR eky_p = drho[1][m] * rho[2][n]; FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
FFT_SCALAR ekz_p = rho[1][m] * drho[2][n]; FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l + nxsum; int mx = l + nxsum;
@ -2045,7 +2161,11 @@ void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int i = ifrom; i < ito; i++) { for (int i = ifrom; i < ito; i++) {
particle_ekx[i] *= hx_inv; particle_ekx[i] *= hx_inv;
@ -2143,7 +2263,11 @@ void PPPMDispIntel::fieldforce_a_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho0[k] = rho6_lookup[idx][k]; rho0[k] = rho6_lookup[idx][k];
@ -2152,7 +2276,11 @@ void PPPMDispIntel::fieldforce_a_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1 = rho_coeff_6[order_6-1][k]; FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
@ -2206,8 +2334,12 @@ void PPPMDispIntel::fieldforce_a_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int my = m+nysum; int my = m+nysum;
FFT_SCALAR y0 = z0*rho1[m]; FFT_SCALAR y0 = z0*rho1[m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l+nxsum; int mx = l+nxsum;
@ -2398,7 +2530,11 @@ void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho6_lookup[idx][k]; rho[0][k] = rho6_lookup[idx][k];
@ -2410,7 +2546,11 @@ void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1,r2,r3,dr1,dr2,dr3; FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
@ -2479,8 +2619,12 @@ void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR eky_p = drho[1][m] * rho[2][n]; FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
FFT_SCALAR ekz_p = rho[1][m] * drho[2][n]; FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l + nxsum; int mx = l + nxsum;
@ -2541,7 +2685,11 @@ void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int i = ifrom; i < ito; i++) { for (int i = ifrom; i < ito; i++) {
particle_ekx0[i] *= hx_inv; particle_ekx0[i] *= hx_inv;
@ -2671,7 +2819,11 @@ void PPPMDispIntel::fieldforce_none_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho0[k] = rho6_lookup[idx][k]; rho0[k] = rho6_lookup[idx][k];
@ -2680,7 +2832,11 @@ void PPPMDispIntel::fieldforce_none_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1 = rho_coeff_6[order_6-1][k]; FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
@ -2721,8 +2877,12 @@ void PPPMDispIntel::fieldforce_none_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int my = m+nysum; int my = m+nysum;
FFT_SCALAR y0 = z0*rho1[m]; FFT_SCALAR y0 = z0*rho1[m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l+nxsum; int mx = l+nxsum;
@ -2848,7 +3008,11 @@ void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho6_lookup[idx][k]; rho[0][k] = rho6_lookup[idx][k];
@ -2860,7 +3024,11 @@ void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower_6; k <= nupper_6; k++) { for (int k = nlower_6; k <= nupper_6; k++) {
FFT_SCALAR r1,r2,r3,dr1,dr2,dr3; FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
@ -2909,8 +3077,12 @@ void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR eky_p = drho[1][m] * rho[2][n]; FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
FFT_SCALAR ekz_p = rho[1][m] * drho[2][n]; FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7)
#endif #endif
for (int l = 0; l < order; l++) { for (int l = 0; l < order; l++) {
int mx = l + nxsum; int mx = l + nxsum;
@ -2992,7 +3164,11 @@ void PPPMDispIntel::precompute_rho()
for (int i = 0; i < rho_points; i++) { for (int i = 0; i < rho_points; i++) {
FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i; FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k=nlower; k<=nupper;k++) { for (int k=nlower; k<=nupper;k++) {
FFT_SCALAR r1 = ZEROF; FFT_SCALAR r1 = ZEROF;
@ -3006,7 +3182,11 @@ void PPPMDispIntel::precompute_rho()
} }
if (differentiation_flag == 1) { if (differentiation_flag == 1) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k=nlower; k<=nupper;k++) { for (int k=nlower; k<=nupper;k++) {
FFT_SCALAR r1 = ZEROF; FFT_SCALAR r1 = ZEROF;
@ -3026,7 +3206,11 @@ void PPPMDispIntel::precompute_rho()
for (int i = 0; i < rho_points; i++) { for (int i = 0; i < rho_points; i++) {
FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i; FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k=nlower_6; k<=nupper_6;k++) { for (int k=nlower_6; k<=nupper_6;k++) {
FFT_SCALAR r1 = ZEROF; FFT_SCALAR r1 = ZEROF;
@ -3040,7 +3224,11 @@ void PPPMDispIntel::precompute_rho()
} }
if (differentiation_flag == 1) { if (differentiation_flag == 1) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k=nlower_6; k<=nupper_6;k++) { for (int k=nlower_6; k<=nupper_6;k++) {
FFT_SCALAR r1 = ZEROF; FFT_SCALAR r1 = ZEROF;

58
src/INTEL/pppm_intel.cpp
View File

@ -394,8 +394,12 @@ void PPPMIntel::particle_map(IntelBuffers<flt_t,acc_t> *buffers)
IP_PRE_omp_range_id_align(iifrom, iito, tid, nlocal, nthr, sizeof(ATOM_T)); IP_PRE_omp_range_id_align(iifrom, iito, tid, nlocal, nthr, sizeof(ATOM_T));
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#pragma vector aligned #if defined(USE_OMP_SIMD)
#pragma omp simd reduction(+:flag)
#else
#pragma simd reduction(+:flag) #pragma simd reduction(+:flag)
#endif
#pragma vector aligned
#endif #endif
for (int i = iifrom; i < iito; i++) { for (int i = iifrom; i < iito; i++) {
@ -500,7 +504,11 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho_lookup[idx][k]; rho[0][k] = rho_lookup[idx][k];
@ -509,7 +517,11 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower; k <= nupper; k++) { for (int k = nlower; k <= nupper; k++) {
FFT_SCALAR r1,r2,r3; FFT_SCALAR r1,r2,r3;
@ -541,7 +553,11 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
int mzy = m*nix + mz; int mzy = m*nix + mz;
FFT_SCALAR x0 = y0*rho[1][m]; FFT_SCALAR x0 = y0*rho[1][m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) { for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
int mzyx = l + mzy; int mzyx = l + mzy;
@ -563,7 +579,11 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr); IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr);
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int i = ifrom; i < ito; i++) { for (int i = ifrom; i < ito; i++) {
for (int j = 1; j < nthr; j++) { for (int j = 1; j < nthr; j++) {
@ -645,7 +665,11 @@ void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho0[k] = rho_lookup[idx][k]; rho0[k] = rho_lookup[idx][k];
@ -654,7 +678,11 @@ void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower; k <= nupper; k++) { for (int k = nlower; k <= nupper; k++) {
FFT_SCALAR r1 = rho_coeff[order-1][k]; FFT_SCALAR r1 = rho_coeff[order-1][k];
@ -690,7 +718,11 @@ void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
int my = m+nysum; int my = m+nysum;
FFT_SCALAR y0 = z0*rho1[m]; FFT_SCALAR y0 = z0*rho1[m];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) { for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
int mx = l+nxsum; int mx = l+nxsum;
@ -813,7 +845,11 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
dz = dz*half_rho_scale + half_rho_scale_plus; dz = dz*half_rho_scale + half_rho_scale_plus;
int idz = dz; int idz = dz;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
rho[0][k] = rho_lookup[idx][k]; rho[0][k] = rho_lookup[idx][k];
@ -825,7 +861,11 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
} }
} else { } else {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k = nlower; k <= nupper; k++) { for (int k = nlower; k <= nupper; k++) {
FFT_SCALAR r1,r2,r3,dr1,dr2,dr3; FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
@ -871,7 +911,11 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
FFT_SCALAR eky_p = drho[1][m] * rho[2][n]; FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
FFT_SCALAR ekz_p = rho[1][m] * drho[2][n]; FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) { for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
int mx = l + nxsum; int mx = l + nxsum;
@ -893,7 +937,11 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
} }
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int i = ifrom; i < ito; i++) { for (int i = ifrom; i < ito; i++) {
particle_ekx[i] *= hx_inv; particle_ekx[i] *= hx_inv;
@ -942,7 +990,11 @@ void PPPMIntel::precompute_rho()
for (int i = 0; i < rho_points; i++) { for (int i = 0; i < rho_points; i++) {
FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i; FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k=nlower; k<=nupper;k++) { for (int k=nlower; k<=nupper;k++) {
FFT_SCALAR r1 = ZEROF; FFT_SCALAR r1 = ZEROF;
@ -956,7 +1008,11 @@ void PPPMIntel::precompute_rho()
} }
if (differentiation_flag == 1) { if (differentiation_flag == 1) {
#if defined(LMP_SIMD_COMPILER) #if defined(LMP_SIMD_COMPILER)
#if defined(USE_OMP_SIMD)
#pragma omp simd
#else
#pragma simd #pragma simd
#endif
#endif #endif
for (int k=nlower; k<=nupper;k++) { for (int k=nlower; k<=nupper;k++) {
FFT_SCALAR r1 = ZEROF; FFT_SCALAR r1 = ZEROF;