| version 1.3 | version 1.4 |
|---|
| |
| #else | #else |
| #ifdef PRAGMA_SIMD | #ifdef PRAGMA_SIMD |
| #ifndef TABENERGYFLAG | #ifndef TABENERGYFLAG |
| #pragma simd assert SHORT(FAST(reduction(+:f_i_x,f_i_y,f_i_z) PAIR(reduction(+:virial_xx,virial_xy,virial_xz,virial_yy,virial_yz,virial_zz))) ENERGY(FAST(reduction(+:vdwEnergy) SHORT(reduction(+:electEnergy))))) \ | #pragma simd assert SHORT(FAST(reduction(+:f_i_x,f_i_y,f_i_z)) ENERGY(FAST(reduction(+:vdwEnergy) SHORT(reduction(+:electEnergy))))) \ |
| FULL(reduction(+:fullf_i_x,fullf_i_y,fullf_i_z) PAIR(reduction(+:fullElectVirial_xx,fullElectVirial_xy,fullElectVirial_xz,fullElectVirial_yy,fullElectVirial_yz,fullElectVirial_zz)) ENERGY(reduction(+:fullElectEnergy))) | FULL(reduction(+:fullf_i_x,fullf_i_y,fullf_i_z) ENERGY(reduction(+:fullElectEnergy))) |
| #endif | #endif |
| #pragma loop_count avg=100 | #pragma loop_count avg=100 |
| #else // PRAGMA_SIMD | #else // PRAGMA_SIMD |
| |
| | |
| float force_r = LAM(lambda_pair *) fast_dir; | float force_r = LAM(lambda_pair *) fast_dir; |
| | |
| register float tmp_x = force_r * p_ij_x; | BigReal tmp_x = force_r * p_ij_x; |
| PAIR( virial_xx += tmp_x * p_ij_x; ) | |
| PAIR( virial_xy += tmp_x * p_ij_y; ) | |
| PAIR( virial_xz += tmp_x * p_ij_z; ) | |
| | |
| f_i_x += tmp_x; | f_i_x += tmp_x; |
| f_j->x -= tmp_x; | f_j->x -= tmp_x; |
| | |
| register float tmp_y = force_r * p_ij_y; | BigReal tmp_y = force_r * p_ij_y; |
| PAIR( virial_yy += tmp_y * p_ij_y; ) | |
| PAIR( virial_yz += tmp_y * p_ij_z; ) | |
| f_i_y += tmp_y; | f_i_y += tmp_y; |
| f_j->y -= tmp_y; | f_j->y -= tmp_y; |
| | |
| register float tmp_z = force_r * p_ij_z; | BigReal tmp_z = force_r * p_ij_z; |
| PAIR( virial_zz += tmp_z * p_ij_z; ) | |
| f_i_z += tmp_z; | f_i_z += tmp_z; |
| f_j->z -= tmp_z; | f_j->z -= tmp_z; |
| | |
| |
| float fullforce_r = slow_dir LAM(* lambda_pair); | float fullforce_r = slow_dir LAM(* lambda_pair); |
| | |
| { | { |
| register float ftmp_x = fullforce_r * p_ij_x; | BigReal ftmp_x = fullforce_r * p_ij_x; |
| PAIR( fullElectVirial_xx += ftmp_x * p_ij_x; ) | |
| PAIR( fullElectVirial_xy += ftmp_x * p_ij_y; ) | |
| PAIR( fullElectVirial_xz += ftmp_x * p_ij_z; ) | |
| fullf_i_x += ftmp_x; | fullf_i_x += ftmp_x; |
| fullf_j->x -= ftmp_x; | fullf_j->x -= ftmp_x; |
| register float ftmp_y = fullforce_r * p_ij_y; | BigReal ftmp_y = fullforce_r * p_ij_y; |
| PAIR( fullElectVirial_yy += ftmp_y * p_ij_y; ) | |
| PAIR( fullElectVirial_yz += ftmp_y * p_ij_z; ) | |
| fullf_i_y += ftmp_y; | fullf_i_y += ftmp_y; |
| fullf_j->y -= ftmp_y; | fullf_j->y -= ftmp_y; |
| register float ftmp_z = fullforce_r * p_ij_z; | BigReal ftmp_z = fullforce_r * p_ij_z; |
| PAIR( fullElectVirial_zz += ftmp_z * p_ij_z; ) | |
| fullf_i_z += ftmp_z; | fullf_i_z += ftmp_z; |
| fullf_j->z -= ftmp_z; | fullf_j->z -= ftmp_z; |
| } | } |