#include "../nb_kernel.h"
#include "types/simple.h"
-#include "vec.h"
+#include "gromacs/legacyheaders/vec.h"
#include "nrnb.h"
#include "kernelutil_sparc64_hpc_ace_double.h"
rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
- exponent = gmx_simd_exp_d(-ewcljrsq);
+ exponent = gmx_simd_exp_d(ewcljrsq);
/* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
/* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
- vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
+ vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
/* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
- exponent = gmx_simd_exp_d(-ewcljrsq);
+ exponent = gmx_simd_exp_d(ewcljrsq);
/* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
/* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
- vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
+ vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
/* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
- exponent = gmx_simd_exp_d(-ewcljrsq);
+ exponent = gmx_simd_exp_d(ewcljrsq);
/* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
/* f6A = 6 * C6grid * (1 - poly) */
- f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
+ f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
/* f6B = C6grid * exponent * beta^6 */
f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
/* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
- exponent = gmx_simd_exp_d(-ewcljrsq);
+ exponent = gmx_simd_exp_d(ewcljrsq);
/* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
/* f6A = 6 * C6grid * (1 - poly) */
- f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
+ f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
/* f6B = C6grid * exponent * beta^6 */
f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
/* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */