From da9637e94c13c20bbc66c6b83e27f45c1e96ac4f Mon Sep 17 00:00:00 2001 From: "W. Michael Brown" Date: Sat, 10 Jun 2023 13:33:10 -0700 Subject: [PATCH] Adding std namespace specifier to transcendentals in intel pkg --- src/INTEL/angle_charmm_intel.cpp | 10 ++-- src/INTEL/angle_harmonic_intel.cpp | 8 +-- src/INTEL/bond_harmonic_intel.cpp | 2 +- src/INTEL/dihedral_charmm_intel.cpp | 6 +- src/INTEL/dihedral_fourier_intel.cpp | 4 +- src/INTEL/dihedral_harmonic_intel.cpp | 4 +- src/INTEL/dihedral_opls_intel.cpp | 14 ++--- src/INTEL/fix_nh_intel.cpp | 28 ++++----- src/INTEL/improper_cvff_intel.cpp | 10 ++-- src/INTEL/improper_harmonic_intel.cpp | 12 ++-- src/INTEL/intel_intrinsics.h | 2 +- src/INTEL/math_extra_intel.h | 14 ++--- src/INTEL/pair_airebo_intel.cpp | 2 +- src/INTEL/pair_buck_coul_cut_intel.cpp | 2 +- src/INTEL/pair_buck_coul_long_intel.cpp | 2 +- src/INTEL/pair_buck_intel.cpp | 2 +- src/INTEL/pair_dpd_intel.cpp | 4 +- src/INTEL/pair_eam_intel.cpp | 4 +- src/INTEL/pair_gayberne_intel.cpp | 2 +- .../pair_lj_charmm_coul_charmm_intel.cpp | 2 +- src/INTEL/pair_lj_charmm_coul_long_intel.cpp | 6 +- src/INTEL/pair_lj_cut_coul_long_intel.cpp | 2 +- src/INTEL/pair_sw_intel.cpp | 4 +- src/INTEL/pppm_disp_intel.cpp | 60 +++++++++---------- src/INTEL/pppm_intel.cpp | 12 ++-- 25 files changed, 109 insertions(+), 109 deletions(-) diff --git a/src/INTEL/angle_charmm_intel.cpp b/src/INTEL/angle_charmm_intel.cpp index 1ea9c8348e..e13448e28a 100644 --- a/src/INTEL/angle_charmm_intel.cpp +++ b/src/INTEL/angle_charmm_intel.cpp @@ -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; diff --git a/src/INTEL/angle_harmonic_intel.cpp b/src/INTEL/angle_harmonic_intel.cpp index 8cdab1d43a..98125b164b 100644 --- a/src/INTEL/angle_harmonic_intel.cpp +++ b/src/INTEL/angle_harmonic_intel.cpp @@ -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; diff --git a/src/INTEL/bond_harmonic_intel.cpp b/src/INTEL/bond_harmonic_intel.cpp index a60050bb6b..ab38cefea4 100644 --- a/src/INTEL/bond_harmonic_intel.cpp +++ b/src/INTEL/bond_harmonic_intel.cpp @@ -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; diff --git a/src/INTEL/dihedral_charmm_intel.cpp b/src/INTEL/dihedral_charmm_intel.cpp index 6c3ae2c927..a41cfb867c 100644 --- a/src/INTEL/dihedral_charmm_intel.cpp +++ b/src/INTEL/dihedral_charmm_intel.cpp @@ -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; diff --git a/src/INTEL/dihedral_fourier_intel.cpp b/src/INTEL/dihedral_fourier_intel.cpp index 5448fdae98..595d747839 100644 --- a/src/INTEL/dihedral_fourier_intel.cpp +++ b/src/INTEL/dihedral_fourier_intel.cpp @@ -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); diff --git a/src/INTEL/dihedral_harmonic_intel.cpp b/src/INTEL/dihedral_harmonic_intel.cpp index 8d91a3fd27..138545d94a 100644 --- a/src/INTEL/dihedral_harmonic_intel.cpp +++ b/src/INTEL/dihedral_harmonic_intel.cpp @@ -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); diff --git a/src/INTEL/dihedral_opls_intel.cpp b/src/INTEL/dihedral_opls_intel.cpp index 82151a8585..52763e6bd8 100644 --- a/src/INTEL/dihedral_opls_intel.cpp +++ b/src/INTEL/dihedral_opls_intel.cpp @@ -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; diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp index 87ce0dbe43..2c05c3f6fa 100644 --- a/src/INTEL/fix_nh_intel.cpp +++ b/src/INTEL/fix_nh_intel.cpp @@ -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; diff --git a/src/INTEL/improper_cvff_intel.cpp b/src/INTEL/improper_cvff_intel.cpp index 09b2d42167..a503f45541 100644 --- a/src/INTEL/improper_cvff_intel.cpp +++ b/src/INTEL/improper_cvff_intel.cpp @@ -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; diff --git a/src/INTEL/improper_harmonic_intel.cpp b/src/INTEL/improper_harmonic_intel.cpp index a9a152d5f0..869051ab6b 100644 --- a/src/INTEL/improper_harmonic_intel.cpp +++ b/src/INTEL/improper_harmonic_intel.cpp @@ -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; diff --git a/src/INTEL/intel_intrinsics.h b/src/INTEL/intel_intrinsics.h index 1ff405edd2..c106dfd411 100644 --- a/src/INTEL/intel_intrinsics.h +++ b/src/INTEL/intel_intrinsics.h @@ -1764,7 +1764,7 @@ struct vector_ops { 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); diff --git a/src/INTEL/math_extra_intel.h b/src/INTEL/math_extra_intel.h index a8869f7384..556f3f4590 100644 --- a/src/INTEL/math_extra_intel.h +++ b/src/INTEL/math_extra_intel.h @@ -100,12 +100,12 @@ normalize a vector, return in ans ------------------------------------------------------------------------- */ -#define ME_normalize3(v0, v1, v2, ans) \ -{ \ - flt_t scale = (flt_t)1.0 / sqrt(v0*v0+v1*v1+v2*v2); \ - ans##_0 = v0 * scale; \ - ans##_1 = v1 * scale; \ - ans##_2 = v2 * scale; \ +#define ME_normalize3(v0, v1, v2, ans) \ +{ \ + 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; \ diff --git a/src/INTEL/pair_airebo_intel.cpp b/src/INTEL/pair_airebo_intel.cpp index 0b05447dd7..7bc2b3edb8 100644 --- a/src/INTEL/pair_airebo_intel.cpp +++ b/src/INTEL/pair_airebo_intel.cpp @@ -905,7 +905,7 @@ inline flt_t frebo_pij(KernelArgsAIREBOT * 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; diff --git a/src/INTEL/pair_buck_coul_cut_intel.cpp b/src/INTEL/pair_buck_coul_cut_intel.cpp index 01a9f91bcf..424e38c16a 100644 --- a/src/INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/INTEL/pair_buck_coul_cut_intel.cpp @@ -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 diff --git a/src/INTEL/pair_buck_coul_long_intel.cpp b/src/INTEL/pair_buck_coul_long_intel.cpp index ff57b571a4..48007c30d9 100644 --- a/src/INTEL/pair_buck_coul_long_intel.cpp +++ b/src/INTEL/pair_buck_coul_long_intel.cpp @@ -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) { diff --git a/src/INTEL/pair_buck_intel.cpp b/src/INTEL/pair_buck_intel.cpp index 2461361788..1f2a033784 100644 --- a/src/INTEL/pair_buck_intel.cpp +++ b/src/INTEL/pair_buck_intel.cpp @@ -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 diff --git a/src/INTEL/pair_dpd_intel.cpp b/src/INTEL/pair_dpd_intel.cpp index 011979223e..7b11053d41 100644 --- a/src/INTEL/pair_dpd_intel.cpp +++ b/src/INTEL/pair_dpd_intel.cpp @@ -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; diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp index ba5047a15a..9c5d6da5e5 100644 --- a/src/INTEL/pair_eam_intel.cpp +++ b/src/INTEL/pair_eam_intel.cpp @@ -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 (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 (p); m = MIN(m,nr-1); diff --git a/src/INTEL/pair_gayberne_intel.cpp b/src/INTEL/pair_gayberne_intel.cpp index 5609479388..92e074e5e1 100644 --- a/src/INTEL/pair_gayberne_intel.cpp +++ b/src/INTEL/pair_gayberne_intel.cpp @@ -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 diff --git a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp index e920257ef4..faae6e5cbc 100644 --- a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -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; diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp index 0a93621bcd..412af17357 100644 --- a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -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 &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]; } diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.cpp b/src/INTEL/pair_lj_cut_coul_long_intel.cpp index 89e556defa..5eb3cbc1f7 100644 --- a/src/INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_cut_coul_long_intel.cpp @@ -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); diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp index 07d590ee2c..fa62f499de 100644 --- a/src/INTEL/pair_sw_intel.cpp +++ b/src/INTEL/pair_sw_intel.cpp @@ -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; diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp index fdff23fe5e..e17c077c6e 100644 --- a/src/INTEL/pppm_disp_intel.cpp +++ b/src/INTEL/pppm_disp_intel.cpp @@ -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 * /*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 * /*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 * /*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 * /*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; diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp index 2ceca54d29..f67b3a89b3 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -953,18 +953,18 @@ void PPPMIntel::fieldforce_ad(IntelBuffers *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;