ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Adding std namespace specifier to transcendentals in intel pkg

Browse Source
This commit is contained in:
W. Michael Brown
2023-06-10 13:33:10 -07:00
parent f6b0981474
commit da9637e94c
25 changed files with 109 additions and 109 deletions
Download Patch File Download Diff File Expand all files Collapse all files

10
src/INTEL/angle_charmm_intel.cpp
View File

@ -178,7 +178,7 @@ void AngleCharmmIntel::eval(const int vflag,
const flt_t delz1 = x[i1].z - x[i2].z;
const flt_t rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
flt_t ir12 = (flt_t)1.0/sqrt(rsq1);
flt_t ir12 = (flt_t)1.0/std::sqrt(rsq1);
// 2nd bond
@ -187,7 +187,7 @@ void AngleCharmmIntel::eval(const int vflag,
const flt_t delz2 = x[i3].z - x[i2].z;
const flt_t rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
ir12 *= (flt_t)1.0/sqrt(rsq2);
ir12 *= (flt_t)1.0/std::sqrt(rsq2);
// Urey-Bradley bond
@ -196,7 +196,7 @@ void AngleCharmmIntel::eval(const int vflag,
const flt_t delzUB = x[i3].z - x[i1].z;
const flt_t rsqUB = delxUB*delxUB + delyUB*delyUB + delzUB*delzUB;
const flt_t irUB = (flt_t)1.0/sqrt(rsqUB);
const flt_t irUB = (flt_t)1.0/std::sqrt(rsqUB);
// Urey-Bradley force & energy
@ -219,12 +219,12 @@ void AngleCharmmIntel::eval(const int vflag,
if (c < (flt_t)-1.0) c = (flt_t)-1.0;
const flt_t sd = (flt_t)1.0 - c * c;
flt_t s = (flt_t)1.0 / sqrt(sd);
flt_t s = (flt_t)1.0 / std::sqrt(sd);
if (sd < SMALL2) s = INVSMALL;
// harmonic force & energy
const flt_t dtheta = acos(c) - fc.fc[type].theta0;
const flt_t dtheta = std::acos(c) - fc.fc[type].theta0;
const flt_t tk = fc.fc[type].k * dtheta;
if (EFLAG) eangle += tk*dtheta;

8
src/INTEL/angle_harmonic_intel.cpp
View File

@ -178,7 +178,7 @@ void AngleHarmonicIntel::eval(const int vflag,
const flt_t delz1 = x[i1].z - x[i2].z;
const flt_t rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
const flt_t r1 = (flt_t)1.0/sqrt(rsq1);
const flt_t r1 = (flt_t)1.0/std::sqrt(rsq1);
// 2nd bond
@ -187,7 +187,7 @@ void AngleHarmonicIntel::eval(const int vflag,
const flt_t delz2 = x[i3].z - x[i2].z;
const flt_t rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
const flt_t r2 = (flt_t)1.0/sqrt(rsq2);
const flt_t r2 = (flt_t)1.0/std::sqrt(rsq2);
// angle (cos and sin)
@ -199,12 +199,12 @@ void AngleHarmonicIntel::eval(const int vflag,
if (c < (flt_t)-1.0) c = (flt_t)-1.0;
const flt_t sd = (flt_t)1.0 - c * c;
flt_t s = (flt_t)1.0/sqrt(sd);
flt_t s = (flt_t)1.0/std::sqrt(sd);
if (sd < SMALL2) s = INVSMALL;
// harmonic force & energy
const flt_t dtheta = acos(c) - fc.fc[type].theta0;
const flt_t dtheta = std::acos(c) - fc.fc[type].theta0;
const flt_t tk = fc.fc[type].k * dtheta;
flt_t eangle;

2
src/INTEL/bond_harmonic_intel.cpp
View File

@ -168,7 +168,7 @@ void BondHarmonicIntel::eval(const int vflag,
const flt_t delz = x[i1].z - x[i2].z;
const flt_t rsq = delx*delx + dely*dely + delz*delz;
const flt_t r = sqrt(rsq);
const flt_t r = std::sqrt(rsq);
const flt_t dr = r - fc.fc[type].r0;
const flt_t rk = fc.fc[type].k * dr;

6
src/INTEL/dihedral_charmm_intel.cpp
View File

@ -240,14 +240,14 @@ void DihedralCharmmIntel::eval(const int vflag,
const flt_t rasq = ax*ax + ay*ay + az*az;
const flt_t rbsq = bx*bx + by*by + bz*bz;
const flt_t rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
const flt_t rg = sqrt(rgsq);
const flt_t rg = std::sqrt(rgsq);
flt_t rginv, ra2inv, rb2inv;
rginv = ra2inv = rb2inv = (flt_t)0.0;
if (rg > 0) rginv = (flt_t)1.0/rg;
if (rasq > 0) ra2inv = (flt_t)1.0/rasq;
if (rbsq > 0) rb2inv = (flt_t)1.0/rbsq;
const flt_t rabinv = sqrt(ra2inv*rb2inv);
const flt_t rabinv = std::sqrt(ra2inv*rb2inv);
flt_t c = (ax*bx + ay*by + az*bz)*rabinv;
const flt_t s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
@ -367,7 +367,7 @@ void DihedralCharmmIntel::eval(const int vflag,
flt_t forcecoul;
if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
else forcecoul = qqrd2e * q[i1]*q[i4]*std::sqrt(r2inv);
const flt_t forcelj = r6inv * (fc.ljp[itype][jtype].lj1*r6inv -
fc.ljp[itype][jtype].lj2);
const flt_t fpair = tweight * (forcelj+forcecoul)*r2inv;

4
src/INTEL/dihedral_fourier_intel.cpp
View File

@ -199,14 +199,14 @@ void DihedralFourierIntel::eval(const int vflag,
const flt_t rasq = ax*ax + ay*ay + az*az;
const flt_t rbsq = bx*bx + by*by + bz*bz;
const flt_t rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
const flt_t rg = sqrt(rgsq);
const flt_t rg = std::sqrt(rgsq);
flt_t rginv, ra2inv, rb2inv;
rginv = ra2inv = rb2inv = (flt_t)0.0;
if (rg > 0) rginv = (flt_t)1.0/rg;
if (rasq > 0) ra2inv = (flt_t)1.0/rasq;
if (rbsq > 0) rb2inv = (flt_t)1.0/rbsq;
const flt_t rabinv = sqrt(ra2inv*rb2inv);
const flt_t rabinv = std::sqrt(ra2inv*rb2inv);
flt_t c = (ax*bx + ay*by + az*bz)*rabinv;
const flt_t s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);

4
src/INTEL/dihedral_harmonic_intel.cpp
View File

@ -199,14 +199,14 @@ void DihedralHarmonicIntel::eval(const int vflag,
const flt_t rasq = ax*ax + ay*ay + az*az;
const flt_t rbsq = bx*bx + by*by + bz*bz;
const flt_t rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
const flt_t rg = sqrt(rgsq);
const flt_t rg = std::sqrt(rgsq);
flt_t rginv, ra2inv, rb2inv;
rginv = ra2inv = rb2inv = (flt_t)0.0;
if (rg > 0) rginv = (flt_t)1.0/rg;
if (rasq > 0) ra2inv = (flt_t)1.0/rasq;
if (rbsq > 0) rb2inv = (flt_t)1.0/rbsq;
const flt_t rabinv = sqrt(ra2inv*rb2inv);
const flt_t rabinv = std::sqrt(ra2inv*rb2inv);
flt_t c = (ax*bx + ay*by + az*bz)*rabinv;
const flt_t s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);

14
src/INTEL/dihedral_opls_intel.cpp
View File

@ -195,15 +195,15 @@ void DihedralOPLSIntel::eval(const int vflag,
// 1st and 2nd angle
const flt_t b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z;
const flt_t rb1 = (flt_t)1.0 / sqrt(b1mag2);
const flt_t rb1 = (flt_t)1.0 / std::sqrt(b1mag2);
const flt_t sb1 = (flt_t)1.0 / b1mag2;
const flt_t b2mag2 = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
const flt_t rb2 = (flt_t)1.0 / sqrt(b2mag2);
const flt_t rb2 = (flt_t)1.0 / std::sqrt(b2mag2);
const flt_t sb2 = (flt_t)1.0 / b2mag2;
const flt_t b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z;
const flt_t rb3 = (flt_t)1.0 / sqrt(b3mag2);
const flt_t rb3 = (flt_t)1.0 / std::sqrt(b3mag2);
const flt_t sb3 = (flt_t)1.0 / b3mag2;
const flt_t c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
@ -219,11 +219,11 @@ void DihedralOPLSIntel::eval(const int vflag,
// cos and sin of 2 angles and final c
flt_t sin2 = MAX((flt_t)1.0 - c1mag*c1mag,(flt_t)0.0);
flt_t sc1 = (flt_t)1.0/sqrt(sin2);
flt_t sc1 = (flt_t)1.0/std::sqrt(sin2);
if (sin2 < SMALL2) sc1 = INVSMALL;
sin2 = MAX((flt_t)1.0 - c2mag*c2mag,(flt_t)0.0);
flt_t sc2 = (flt_t)1.0/sqrt(sin2);
flt_t sc2 = (flt_t)1.0/std::sqrt(sin2);
if (sin2 < SMALL2) sc2 = INVSMALL;
const flt_t s1 = sc1 * sc1;
@ -234,7 +234,7 @@ void DihedralOPLSIntel::eval(const int vflag,
const flt_t cx = vb1z*vb2ym - vb1y*vb2zm;
const flt_t cy = vb1x*vb2zm - vb1z*vb2xm;
const flt_t cz = vb1y*vb2xm - vb1x*vb2ym;
const flt_t cmag = (flt_t)1.0/sqrt(cx*cx + cy*cy + cz*cz);
const flt_t cmag = (flt_t)1.0/std::sqrt(cx*cx + cy*cy + cz*cz);
const flt_t dx = (cx*vb3x + cy*vb3y + cz*vb3z)*cmag*rb3;
// error check
@ -252,7 +252,7 @@ void DihedralOPLSIntel::eval(const int vflag,
const flt_t cossq = c * c;
const flt_t sinsq = (flt_t)1.0 - cossq;
flt_t siinv = (flt_t)1.0/sqrt(sinsq);
flt_t siinv = (flt_t)1.0/std::sqrt(sinsq);
if (sinsq < SMALLER2 ) siinv = INVSMALLER;
if (dx < (flt_t)0.0) siinv = -siinv;

28
src/INTEL/fix_nh_intel.cpp
View File

@ -166,28 +166,28 @@ void FixNHIntel::remap()
if (pstyle == TRICLINIC) {
if (p_flag[4]) {
expfac = exp(dto8*omega_dot[0]);
expfac = std::exp(dto8*omega_dot[0]);
h[4] *= expfac;
h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
h[4] *= expfac;
}
if (p_flag[3]) {
expfac = exp(dto4*omega_dot[1]);
expfac = std::exp(dto4*omega_dot[1]);
h[3] *= expfac;
h[3] += dto2*(omega_dot[3]*h[2]);
h[3] *= expfac;
}
if (p_flag[5]) {
expfac = exp(dto4*omega_dot[0]);
expfac = std::exp(dto4*omega_dot[0]);
h[5] *= expfac;
h[5] += dto2*(omega_dot[5]*h[1]);
h[5] *= expfac;
}
if (p_flag[4]) {
expfac = exp(dto8*omega_dot[0]);
expfac = std::exp(dto8*omega_dot[0]);
h[4] *= expfac;
h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
h[4] *= expfac;
@ -200,7 +200,7 @@ void FixNHIntel::remap()
if (p_flag[0]) {
oldlo = domain->boxlo[0];
oldhi = domain->boxhi[0];
expfac = exp(dto*omega_dot[0]);
expfac = std::exp(dto*omega_dot[0]);
domain->boxlo[0] = (oldlo-fixedpoint[0])*expfac + fixedpoint[0];
domain->boxhi[0] = (oldhi-fixedpoint[0])*expfac + fixedpoint[0];
}
@ -208,7 +208,7 @@ void FixNHIntel::remap()
if (p_flag[1]) {
oldlo = domain->boxlo[1];
oldhi = domain->boxhi[1];
expfac = exp(dto*omega_dot[1]);
expfac = std::exp(dto*omega_dot[1]);
domain->boxlo[1] = (oldlo-fixedpoint[1])*expfac + fixedpoint[1];
domain->boxhi[1] = (oldhi-fixedpoint[1])*expfac + fixedpoint[1];
if (scalexy) h[5] *= expfac;
@ -217,7 +217,7 @@ void FixNHIntel::remap()
if (p_flag[2]) {
oldlo = domain->boxlo[2];
oldhi = domain->boxhi[2];
expfac = exp(dto*omega_dot[2]);
expfac = std::exp(dto*omega_dot[2]);
domain->boxlo[2] = (oldlo-fixedpoint[2])*expfac + fixedpoint[2];
domain->boxhi[2] = (oldhi-fixedpoint[2])*expfac + fixedpoint[2];
if (scalexz) h[4] *= expfac;
@ -229,28 +229,28 @@ void FixNHIntel::remap()
if (pstyle == TRICLINIC) {
if (p_flag[4]) {
expfac = exp(dto8*omega_dot[0]);
expfac = std::exp(dto8*omega_dot[0]);
h[4] *= expfac;
h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
h[4] *= expfac;
}
if (p_flag[3]) {
expfac = exp(dto4*omega_dot[1]);
expfac = std::exp(dto4*omega_dot[1]);
h[3] *= expfac;
h[3] += dto2*(omega_dot[3]*h[2]);
h[3] *= expfac;
}
if (p_flag[5]) {
expfac = exp(dto4*omega_dot[0]);
expfac = std::exp(dto4*omega_dot[0]);
h[5] *= expfac;
h[5] += dto2*(omega_dot[5]*h[1]);
h[5] *= expfac;
}
if (p_flag[4]) {
expfac = exp(dto8*omega_dot[0]);
expfac = std::exp(dto8*omega_dot[0]);
h[4] *= expfac;
h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
h[4] *= expfac;
@ -427,9 +427,9 @@ void FixNHIntel::nh_v_press()
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
double f0 = exp(-dt4*(omega_dot[0]+mtk_term2));
double f1 = exp(-dt4*(omega_dot[1]+mtk_term2));
double f2 = exp(-dt4*(omega_dot[2]+mtk_term2));
double f0 = std::exp(-dt4*(omega_dot[0]+mtk_term2));
double f1 = std::exp(-dt4*(omega_dot[1]+mtk_term2));
double f2 = std::exp(-dt4*(omega_dot[2]+mtk_term2));
f0 *= f0;
f1 *= f1;
f2 *= f2;

10
src/INTEL/improper_cvff_intel.cpp
View File

@ -191,15 +191,15 @@ void ImproperCvffIntel::eval(const int vflag,
// 1st and 2nd angle
const flt_t b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z;
const flt_t rb1 = (flt_t)1.0 / sqrt(b1mag2);
const flt_t rb1 = (flt_t)1.0 / std::sqrt(b1mag2);
const flt_t sb1 = (flt_t)1.0 / b1mag2;
const flt_t b2mag2 = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
const flt_t rb2 = (flt_t)1.0 / sqrt(b2mag2);
const flt_t rb2 = (flt_t)1.0 / std::sqrt(b2mag2);
const flt_t sb2 = (flt_t)1.0 / b2mag2;
const flt_t b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z;
const flt_t rb3 = (flt_t)1.0 / sqrt(b3mag2);
const flt_t rb3 = (flt_t)1.0 / std::sqrt(b3mag2);
const flt_t sb3 = (flt_t)1.0 / b3mag2;
const flt_t c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3;
@ -215,11 +215,11 @@ void ImproperCvffIntel::eval(const int vflag,
// cos and sin of 2 angles and final c
const flt_t sd1 = (flt_t)1.0 - c1mag * c1mag;
flt_t sc1 = (flt_t)1.0/sqrt(sd1);
flt_t sc1 = (flt_t)1.0/std::sqrt(sd1);
if (sd1 < SMALL2) sc1 = INVSMALL;
const flt_t sd2 = (flt_t)1.0 - c2mag * c2mag;
flt_t sc2 = (flt_t)1.0/sqrt(sd2);
flt_t sc2 = (flt_t)1.0/std::sqrt(sd2);
if (sc2 < SMALL2) sc2 = INVSMALL;
const flt_t s1 = sc1 * sc1;

12
src/INTEL/improper_harmonic_intel.cpp
View File

@ -194,9 +194,9 @@ void ImproperHarmonicIntel::eval(const int vflag,
flt_t ss2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z;
flt_t ss3 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z;
const flt_t r1 = (flt_t)1.0 / sqrt(ss1);
const flt_t r2 = (flt_t)1.0 / sqrt(ss2);
const flt_t r3 = (flt_t)1.0 / sqrt(ss3);
const flt_t r1 = (flt_t)1.0 / std::sqrt(ss1);
const flt_t r2 = (flt_t)1.0 / std::sqrt(ss2);
const flt_t r3 = (flt_t)1.0 / std::sqrt(ss3);
ss1 = (flt_t)1.0 / ss1;
ss2 = (flt_t)1.0 / ss2;
@ -214,7 +214,7 @@ void ImproperHarmonicIntel::eval(const int vflag,
flt_t s2 = (flt_t)1.0 - c2*c2;
if (s2 < SMALL) s2 = SMALL;
flt_t s12 = (flt_t)1.0 / sqrt(s1*s2);
flt_t s12 = (flt_t)1.0 / std::sqrt(s1*s2);
s1 = (flt_t)1.0 / s1;
s2 = (flt_t)1.0 / s2;
flt_t c = (c1*c2 + c0) * s12;
@ -229,12 +229,12 @@ void ImproperHarmonicIntel::eval(const int vflag,
if (c < (flt_t)-1.0) c = (flt_t)-1.0;
const flt_t sd = (flt_t)1.0 - c * c;
flt_t s = (flt_t)1.0 / sqrt(sd);
flt_t s = (flt_t)1.0 / std::sqrt(sd);
if (sd < SMALL2) s = INVSMALL;
// force & energy
const flt_t domega = acos(c) - fc.fc[type].chi;
const flt_t domega = std::acos(c) - fc.fc[type].chi;
flt_t a;
a = fc.fc[type].k * domega;

2
src/INTEL/intel_intrinsics.h
View File

@ -1764,7 +1764,7 @@ struct vector_ops<flt_t, NONE> {
return a < b;
}
static fvec invsqrt(const fvec &a) {
return 1. / sqrt(a);
return 1. / std::sqrt(a);
}
static fvec sincos(fvec *c, const fvec &a) {
*c = cos(a);

4
src/INTEL/math_extra_intel.h
View File

@ -102,7 +102,7 @@
#define ME_normalize3(v0, v1, v2, ans) \
{ \
flt_t scale = (flt_t)1.0 / sqrt(v0*v0+v1*v1+v2*v2); \
flt_t scale = (flt_t)1.0 / std::sqrt(v0*v0+v1*v1+v2*v2); \
ans##_0 = v0 * scale; \
ans##_1 = v1 * scale; \
ans##_2 = v2 * scale; \
@ -359,7 +359,7 @@
#define ME_qnormalize(q) \
{ \
double norm = 1.0 / \
sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k); \
std::sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k); \
q##_w *= norm; \
q##_i *= norm; \
q##_j *= norm; \

2
src/INTEL/pair_airebo_intel.cpp
View File

@ -905,7 +905,7 @@ inline flt_t frebo_pij(KernelArgsAIREBOT<flt_t,acc_t> * ka, int i, int j,
flt_t rho_k = ka->params.rho[ktype][1];
flt_t rho_j = ka->params.rho[jtype][1];
flt_t lamdajik = 4 * itype * ((rho_k - rikmag) - (rho_j - rijmag));
flt_t ex_lam = exp(lamdajik);
flt_t ex_lam = overloaded::exp(lamdajik);
flt_t rcminik = ka->params.rcmin[itype][ktype];
flt_t rcmaxik = ka->params.rcmax[itype][ktype];
flt_t dwik;

2
src/INTEL/pair_buck_coul_cut_intel.cpp
View File

@ -267,7 +267,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
const flt_t delz = ztmp - x[j].z;
const int jtype = IP_PRE_dword_index(x[j].w);
const flt_t rsq = delx * delx + dely * dely + delz * delz;
const flt_t r = sqrt(rsq);
const flt_t r = std::sqrt(rsq);
const flt_t r2inv = (flt_t)1.0 / rsq;
#ifdef INTEL_VMASK

2
src/INTEL/pair_buck_coul_long_intel.cpp
View File

@ -322,7 +322,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
const int jtype = tjtype[jj];
const flt_t rsq = trsq[jj];
const flt_t r2inv = (flt_t)1.0 / rsq;
const flt_t r = (flt_t)1.0 / sqrt(r2inv);
const flt_t r = (flt_t)1.0 / std::sqrt(r2inv);
#ifdef INTEL_ALLOW_TABLE
if (!ncoultablebits || rsq <= tabinnersq) {

2
src/INTEL/pair_buck_intel.cpp
View File

@ -255,7 +255,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
const flt_t delz = ztmp - x[j].z;
const int jtype = IP_PRE_dword_index(x[j].w);
const flt_t rsq = delx * delx + dely * dely + delz * delz;
const flt_t r = sqrt(rsq);
const flt_t r = std::sqrt(rsq);
const flt_t r2inv = (flt_t)1.0 / rsq;
#ifdef INTEL_VMASK

4
src/INTEL/pair_dpd_intel.cpp
View File

@ -180,7 +180,7 @@ void PairDPDIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
typedef struct { double x, y, z; } lmp_vt;
auto *v = (lmp_vt *)atom->v[0];
const flt_t dtinvsqrt = 1.0/sqrt(update->dt);
const flt_t dtinvsqrt = 1.0/std::sqrt(update->dt);
const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
@ -322,7 +322,7 @@ void PairDPDIntel::eval(const int offload, const int vflag,
icut = parami[jtype].icut;
}
const flt_t rsq = delx * delx + dely * dely + delz * delz;
const flt_t rinv = (flt_t)1.0/sqrt(rsq);
const flt_t rinv = (flt_t)1.0/std::sqrt(rsq);
if (rinv > icut) {
flt_t factor_dpd, factor_sqrt;

4
src/INTEL/pair_eam_intel.cpp
View File

@ -340,7 +340,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
const int j = tj[jj] & NEIGHMASK;
if (!ONETYPE) jtype = tjtype[jj];
const flt_t rsq = trsq[jj];
flt_t p = sqrt(rsq)*frdr + (flt_t)1.0;
flt_t p = std::sqrt(rsq)*frdr + (flt_t)1.0;
int m = static_cast<int> (p);
m = MIN(m,nr-1);
p -= m;
@ -546,7 +546,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
const int j = tj[jj] & NEIGHMASK;
if (!ONETYPE) jtype = tjtype[jj];
const flt_t rsq = trsq[jj];
const flt_t r = sqrt(rsq);
const flt_t r = std::sqrt(rsq);
flt_t p = r*frdr + (flt_t)1.0;
int m = static_cast<int> (p);
m = MIN(m,nr-1);

2
src/INTEL/pair_gayberne_intel.cpp
View File

@ -492,7 +492,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
flt_t r12hat_0, r12hat_1, r12hat_2;
ME_normalize3(delx_form[jj], dely_form[jj], delz_form[jj], r12hat);
flt_t r = sqrt(rsq_form[jj]);
flt_t r = std::sqrt(rsq_form[jj]);
// compute distance of closest approach

2
src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
View File

@ -306,7 +306,7 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
const int sbindex = tj[jj] >> SBBITS & 3;
const flt_t rsq = trsq[jj];
const flt_t r2inv = (flt_t)1.0 / rsq;
const flt_t r_inv = (flt_t)1.0 / sqrt(rsq);
const flt_t r_inv = (flt_t)1.0 / std::sqrt(rsq);
forcecoul = qqrd2e * qtmp * q[j] * r_inv;
if (rsq > cut_coul_innersq) {
const flt_t ccr = cut_coulsq - rsq;

6
src/INTEL/pair_lj_charmm_coul_long_intel.cpp
View File

@ -339,7 +339,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
const flt_t EWALD_F = 1.12837917;
const flt_t INV_EWALD_P = 1.0 / 0.3275911;
const flt_t r = (flt_t)1.0 / sqrt(r2inv);
const flt_t r = (flt_t)1.0 / std::sqrt(r2inv);
const flt_t grij = g_ewald * r;
const flt_t expm2 = std::exp(-grij * grij);
const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
@ -591,10 +591,10 @@ void PairLJCharmmCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
for (int j = 1; j < tp1; j++) {
if (i <= j) {
fc.lj[i][j].x = epsilon[i][j] * 4.0;
fc.lj[i][j].y = pow(sigma[i][j],6.0);
fc.lj[i][j].y = std::pow(sigma[i][j],6.0);
} else {
fc.lj[i][j].x = epsilon[j][i] * 4.0;
fc.lj[i][j].y = pow(sigma[j][i],6.0);
fc.lj[i][j].y = std::pow(sigma[j][i],6.0);
}
fc.cutsq[i][j] = cutsq[i][j];
}

2
src/INTEL/pair_lj_cut_coul_long_intel.cpp
View File

@ -332,7 +332,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
const flt_t EWALD_F = 1.12837917;
const flt_t INV_EWALD_P = 1.0 / 0.3275911;
const flt_t r = (flt_t)1.0 / sqrt(r2inv);
const flt_t r = (flt_t)1.0 / std::sqrt(r2inv);
const flt_t grij = g_ewald * r;
const flt_t expm2 = std::exp(-grij * grij);
const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);

4
src/INTEL/pair_sw_intel.cpp
View File

@ -382,7 +382,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
const flt_t rsq1 = trsq[jj];
const flt_t rinvsq1 = (flt_t)1.0 / rsq1;
const flt_t r1 = (flt_t)1.0/sqrt(rinvsq1);
const flt_t r1 = (flt_t)1.0/std::sqrt(rinvsq1);
if (!ONETYPE) cut = p2f[ijtype].cut;
const flt_t rainv1 = (flt_t)1.0 / (r1 - cut);
@ -475,7 +475,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
const flt_t rsq2 = trsq[kk];
const flt_t rinvsq2 = (flt_t)1.0 / rsq2;
const flt_t r2 = (flt_t)1.0 / sqrt(rinvsq2);
const flt_t r2 = (flt_t)1.0 / std::sqrt(rinvsq2);
const flt_t rainv2 = (flt_t)1.0 / (r2 - cut);
const flt_t gsrainv2 = sigma_gamma * rainv2;
const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;

60
src/INTEL/pppm_disp_intel.cpp
View File

@ -662,8 +662,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
energy_1 -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy_6 += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij +
1.0/12.0*pow(g_ewald_6,6)*csum;
energy_6 += - MY_PI*MY_PIS/(6*volume)*std::pow(g_ewald_6,3)*csumij +
1.0/12.0*std::pow(g_ewald_6,6)*csum;
energy_1 *= qscale;
}
@ -676,7 +676,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)
MPI_Allreduce(virial_6,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) virial[i] += 0.5*volume*virial_all[i];
if (function[1]+function[2]+function[3]) {
double a = MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij;
double a = MY_PI*MY_PIS/(6*volume)*std::pow(g_ewald_6,3)*csumij;
virial[0] -= a;
virial[1] -= a;
virial[2] -= a;
@ -695,8 +695,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
int tmp;
for (i = 0; i < atom->nlocal; i++) {
tmp = atom->type[i];
eatom[i] += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumi[tmp] +
1.0/12.0*pow(g_ewald_6,6)*cii[tmp];
eatom[i] += - MY_PI*MY_PIS/(6*volume)*std::pow(g_ewald_6,3)*
csumi[tmp] + 1.0/12.0*std::pow(g_ewald_6,6)*cii[tmp];
}
}
}
@ -708,7 +708,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)
tmp = atom->type[i];
//dispersion self virial correction
for (int n = 0; n < 3; n++) vatom[i][n] -= MY_PI*MY_PIS/(6*volume)*
pow(g_ewald_6,3)*csumi[tmp];
std::pow(g_ewald_6,3)*csumi[tmp];
}
}
}
@ -1788,18 +1788,18 @@ void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
const flt_t s1 = x[i][0] * hx_inv;
const flt_t s2 = x[i][1] * hy_inv;
const flt_t s3 = x[i][2] * hz_inv;
flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
sf += fsf_coeff1 * sin(ffour_pi * s1);
flt_t sf = fsf_coeff0 * std::sin(ftwo_pi * s1);
sf += fsf_coeff1 * std::sin(ffour_pi * s1);
sf *= twoqsq;
f[i][0] += qfactor * particle_ekx[i] - fqqrd2es * sf;
sf = fsf_coeff2 * sin(ftwo_pi * s2);
sf += fsf_coeff3 * sin(ffour_pi * s2);
sf = fsf_coeff2 * std::sin(ftwo_pi * s2);
sf += fsf_coeff3 * std::sin(ffour_pi * s2);
sf *= twoqsq;
f[i][1] += qfactor * particle_eky[i] - fqqrd2es * sf;
sf = fsf_coeff4 * sin(ftwo_pi * s3);
sf += fsf_coeff5 * sin(ffour_pi * s3);
sf = fsf_coeff4 * std::sin(ftwo_pi * s3);
sf += fsf_coeff5 * std::sin(ffour_pi * s3);
sf *= twoqsq;
if (slabflag != 2) f[i][2] += qfactor * particle_ekz[i] - fqqrd2es * sf;
@ -2160,18 +2160,18 @@ void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
const flt_t s1 = x[i][0] * hx_inv;
const flt_t s2 = x[i][1] * hy_inv;
const flt_t s3 = x[i][2] * hz_inv;
flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
sf += fsf_coeff1 * sin(ffour_pi * s1);
flt_t sf = fsf_coeff0 * std::sin(ftwo_pi * s1);
sf += fsf_coeff1 * std::sin(ffour_pi * s1);
sf *= twoljsq;
f[i][0] += lj * particle_ekx[i] - sf;
sf = fsf_coeff2 * sin(ftwo_pi * s2);
sf += fsf_coeff3 * sin(ffour_pi * s2);
sf = fsf_coeff2 * std::sin(ftwo_pi * s2);
sf += fsf_coeff3 * std::sin(ffour_pi * s2);
sf *= twoljsq;
f[i][1] += lj * particle_eky[i] - sf;
sf = fsf_coeff4 * sin(ftwo_pi * s3);
sf += fsf_coeff5 * sin(ffour_pi * s3);
sf = fsf_coeff4 * std::sin(ftwo_pi * s3);
sf += fsf_coeff5 * std::sin(ffour_pi * s3);
sf *= twoljsq;
if (slabflag != 2) f[i][2] += lj * particle_ekz[i] - sf;
@ -2707,22 +2707,22 @@ void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
const flt_t s1 = x[i][0] * hx_inv;
const flt_t s2 = x[i][1] * hy_inv;
const flt_t s3 = x[i][2] * hz_inv;
flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
sf += fsf_coeff1 * sin(ffour_pi * s1);
flt_t sf = fsf_coeff0 * std::sin(ftwo_pi * s1);
sf += fsf_coeff1 * std::sin(ffour_pi * s1);
sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
f[i][0] += lj0*particle_ekx0[i] + lj1*particle_ekx1[i] +
lj2*particle_ekx2[i] + lj3*particle_ekx3[i] + lj4*particle_ekx4[i] +
lj5*particle_ekx5[i] + lj6*particle_ekx6[i] - sf;
sf = fsf_coeff2 * sin(ftwo_pi * s2);
sf += fsf_coeff3 * sin(ffour_pi * s2);
sf = fsf_coeff2 * std::sin(ftwo_pi * s2);
sf += fsf_coeff3 * std::sin(ffour_pi * s2);
sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
f[i][1] += lj0*particle_eky0[i] + lj1*particle_eky1[i] +
lj2*particle_eky2[i] + lj3*particle_eky3[i] + lj4*particle_eky4[i] +
lj5*particle_eky5[i] + lj6*particle_eky6[i] - sf;
sf = fsf_coeff4 * sin(ftwo_pi * s3);
sf += fsf_coeff5 * sin(ffour_pi * s3);
sf = fsf_coeff4 * std::sin(ftwo_pi * s3);
sf += fsf_coeff5 * std::sin(ffour_pi * s3);
sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
if (slabflag != 2)
f[i][2] += lj0*particle_ekz0[i] + lj1*particle_ekz1[i] +
@ -3106,14 +3106,14 @@ void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
const flt_t s1 = x[i][0] * hx_inv;
const flt_t s2 = x[i][1] * hy_inv;
const flt_t s3 = x[i][2] * hz_inv;
flt_t sf1 = fsf_coeff0 * sin(ftwo_pi * s1);
sf1 += fsf_coeff1 * sin(ffour_pi * s1);
flt_t sf1 = fsf_coeff0 * std::sin(ftwo_pi * s1);
sf1 += fsf_coeff1 * std::sin(ffour_pi * s1);
flt_t sf2 = fsf_coeff2 * sin(ftwo_pi * s2);
sf2 += fsf_coeff3 * sin(ffour_pi * s2);
flt_t sf2 = fsf_coeff2 * std::sin(ftwo_pi * s2);
sf2 += fsf_coeff3 * std::sin(ffour_pi * s2);
flt_t sf3 = fsf_coeff4 * sin(ftwo_pi * s3);
sf3 += fsf_coeff5 * sin(ffour_pi * s3);
flt_t sf3 = fsf_coeff4 * std::sin(ftwo_pi * s3);
sf3 += fsf_coeff5 * std::sin(ffour_pi * s3);
for (int k = 0; k < nsplit; k++) {
const flt_t lj = B[nsplit*type + k];
const flt_t twoljsq = lj*lj * B[k] * 2;

12
src/INTEL/pppm_intel.cpp
View File

@ -953,18 +953,18 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
const flt_t s1 = x[i].x * hx_inv;
const flt_t s2 = x[i].y * hy_inv;
const flt_t s3 = x[i].z * hz_inv;
flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
sf += fsf_coeff1 * sin(ffour_pi * s1);
flt_t sf = fsf_coeff0 * std::sin(ftwo_pi * s1);
sf += fsf_coeff1 * std::sin(ffour_pi * s1);
sf *= twoqsq;
f[i].x += qfactor * particle_ekx[i] - fqqrd2es * sf;
sf = fsf_coeff2 * sin(ftwo_pi * s2);
sf += fsf_coeff3 * sin(ffour_pi * s2);
sf = fsf_coeff2 * std::sin(ftwo_pi * s2);
sf += fsf_coeff3 * std::sin(ffour_pi * s2);
sf *= twoqsq;
f[i].y += qfactor * particle_eky[i] - fqqrd2es * sf;
sf = fsf_coeff4 * sin(ftwo_pi * s3);
sf += fsf_coeff5 * sin(ffour_pi * s3);
sf = fsf_coeff4 * std::sin(ftwo_pi * s3);
sf += fsf_coeff5 * std::sin(ffour_pi * s3);
sf *= twoqsq;
if (slabflag != 2) f[i].z += qfactor * particle_ekz[i] - fqqrd2es * sf;