diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index 1635bd4f636f33d3b4f678aef45a4d2b4727fe2f..21fc035854d7a2fabeba3b6fdf54eb24055c4aab 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -452,7 +452,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) ni = sbmask(j); // special index j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -463,9 +463,9 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) if (order3 && (rsq < cut_coulsq)) { // dipole memcpy(muj, jmu = mu0+(j<<2), sizeof(vector)); { // series real space - register double r = sqrt(rsq); - register double x = g_ewald*r; - register double f = exp(-x*x)*qqrd2e; + double r = sqrt(rsq); + double x = g_ewald*r; + double f = exp(-x*x)*qqrd2e; B0 = 1.0/(1.0+EWALD_P*x); // eqn 2.8 B0 *= ((((A5*B0+A4)*B0+A3)*B0+A2)*B0+A1)*f/r; @@ -524,8 +524,8 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) if (rsq < cut_ljsqi[typej]) { // lj if (order6) { // long-range lj - register double rn = r2inv*r2inv*r2inv; - register double x2 = g2*rsq, a2 = 1.0/x2; + double rn = r2inv*r2inv*r2inv; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; if (ni < 0) { force_lj = @@ -533,7 +533,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (eflag) evdwl = @@ -541,13 +541,13 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) } } else { // cut lj - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni < 0) { force_lj = rn*(rn*lj1i[typej]-lj2i[typej]); if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]; } else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]); if (eflag) evdwl = f*( rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); @@ -559,14 +559,14 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) fpair = force_coul+force_lj; // force if (newton_pair || j < nlocal) { - register double *fj = f0+(j+(j<<1)); + double *fj = f0+(j+(j<<1)); fi[0] += fx = d[0]*fpair+force_d[0]; fj[0] -= fx; fi[1] += fy = d[1]*fpair+force_d[1]; fj[1] -= fy; fi[2] += fz = d[2]*fpair+force_d[2]; fj[2] -= fz; tqi[0] += mui[1]*ti[2]-mui[2]*ti[1]; // torque tqi[1] += mui[2]*ti[0]-mui[0]*ti[2]; tqi[2] += mui[0]*ti[1]-mui[1]*ti[0]; - register double *tqj = tq0+(j+(j<<1)); + double *tqj = tq0+(j+(j<<1)); tqj[0] += muj[1]*tj[2]-muj[2]*tj[1]; tqj[1] += muj[2]*tj[0]-muj[0]*tj[2]; tqj[2] += muj[0]*tj[1]-muj[1]*tj[0]; @@ -608,9 +608,9 @@ double PairLJLongDipoleLong::single(int i, int j, int itype, int jtype, double G0, G1, G2, B0, B1, B2, B3, mudi, mudj, muij; vector d = {xi[0]-xj[0], xi[1]-xj[1], xi[2]-xj[2]}; { // series real space - register double r = sqrt(rsq); - register double x = g_ewald*r; - register double f = exp(-x*x)*qqrd2e; + double r = sqrt(rsq); + double x = g_ewald*r; + double f = exp(-x*x)*qqrd2e; B0 = 1.0/(1.0+EWALD_P*x); // eqn 2.8 B0 *= ((((A5*B0+A4)*B0+A3)*B0+A2)*B0+A1)*f/r; @@ -644,7 +644,7 @@ double PairLJLongDipoleLong::single(int i, int j, int itype, int jtype, if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones r6inv = r2inv*r2inv*r2inv; if (ewald_order&0x40) { // long-range - register double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj); + double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj); x2 = a2*exp(-x2)*lj4[itype][jtype]; force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype]; diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 8cdaa044aa737917ebfa9c04ff26391cbb2eb3eb..78d7b38e4d424a990b687dca472cb294b318b64a 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -778,7 +778,7 @@ void EwaldDisp::compute_ek() cek->re += zxyz.re*ci[i]; (cek++)->im += zxyz.im*ci[i]; } if (func[3]) { - register double muk = mui[0]*h->x+mui[1]*h->y+mui[2]*h->z; ++h; + double muk = mui[0]*h->x+mui[1]*h->y+mui[2]*h->z; ++h; cek->re += zxyz.re*muk; (cek++)->im += zxyz.im*muk; } } @@ -819,7 +819,7 @@ void EwaldDisp::compute_force() cek = cek_global; memset(sum, 0, EWALD_MAX_NSUMS*sizeof(vector)); if (func[3]) { - register double di = c[3]; + double di = c[3]; mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; mu++; } @@ -830,33 +830,33 @@ void EwaldDisp::compute_force() } C_CRMULT(zc, z[k->z].z, zxy); if (func[0]) { // 1/r - register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); + double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); if (func[3]) cek_coul = cek; ++cek; sum[0][0] += h->x*im; sum[0][1] += h->y*im; sum[0][2] += h->z*im; } if (func[1]) { // geometric 1/r^6 - register double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); ++cek; + double im = *(ke++)*(zc.im*cek->re+cek->im*zc.re); ++cek; sum[1][0] += h->x*im; sum[1][1] += h->y*im; sum[1][2] += h->z*im; } if (func[2]) { // arithmetic 1/r^6 - register double im, c = *(ke++); + double im, c = *(ke++); for (i=2; i<9; ++i) { im = c*(zc.im*cek->re+cek->im*zc.re); ++cek; sum[i][0] += h->x*im; sum[i][1] += h->y*im; sum[i][2] += h->z*im; } } if (func[3]) { // dipole - register double im = *(ke)*(zc.im*cek->re+ + double im = *(ke)*(zc.im*cek->re+ cek->im*zc.re)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - register double im2 = *(ke)*(zc.re*cek->re- + double im2 = *(ke)*(zc.re*cek->re- cek->im*zc.im); sum[9][0] += h->x*im; sum[9][1] += h->y*im; sum[9][2] += h->z*im; t[0] += -mui[1]*h->z*im2 + mui[2]*h->y*im2; // torque t[1] += -mui[2]*h->x*im2 + mui[0]*h->z*im2; t[2] += -mui[0]*h->y*im2 + mui[1]*h->x*im2; if (func[0]) { // charge-dipole - register double qi = *(q)*c[0]; + double qi = *(q)*c[0]; im = - *(ke)*(zc.re*cek_coul->re - cek_coul->im*zc.im)*(mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); im += *(ke)*(zc.re*cek->re - cek->im*zc.im)*qi; @@ -873,17 +873,17 @@ void EwaldDisp::compute_force() } } if (func[0]) { // 1/r - register double qi = *(q++)*c[0]; + double qi = *(q++)*c[0]; f[0] -= sum[0][0]*qi; f[1] -= sum[0][1]*qi; f[2] -= sum[0][2]*qi; } if (func[1]) { // geometric 1/r^6 - register double bi = B[*type]*c[1]; + double bi = B[*type]*c[1]; f[0] -= sum[1][0]*bi; f[1] -= sum[1][1]*bi; f[2] -= sum[1][2]*bi; } if (func[2]) { // arithmetic 1/r^6 - register double *bi = B+7*type[0]+7; + double *bi = B+7*type[0]+7; for (i=2; i<9; ++i) { - register double c2 = (--bi)[0]*c[2]; + double c2 = (--bi)[0]*c[2]; f[0] -= sum[i][0]*c2; f[1] -= sum[i][1]*c2; f[2] -= sum[i][2]*c2; } } @@ -962,7 +962,7 @@ void EwaldDisp::compute_energy() if (func[1]) { // geometric 1/r^6 sum[1] += *(ke++)*(cek->re*cek->re+cek->im*cek->im); ++cek; } if (func[2]) { // arithmetic 1/r^6 - register double r = + double r = (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ @@ -1013,7 +1013,7 @@ void EwaldDisp::compute_energy_peratom() cek = cek_global; memset(sum, 0, EWALD_MAX_NSUMS*sizeof(double)); if (func[3]) { - register double di = c[3]; + double di = c[3]; mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; mu++; } @@ -1031,7 +1031,7 @@ void EwaldDisp::compute_energy_peratom() if (func[1]) { // geometric 1/r^6 sum[1] += *(ke++)*(cek->re*zc.re - cek->im*zc.im); ++cek; } if (func[2]) { // arithmetic 1/r^6 - register double im, c = *(ke++); + double im, c = *(ke++); for (i=2; i<9; ++i) { im = c*(cek->re*zc.re - cek->im*zc.im); ++cek; sum[i] += im; @@ -1041,7 +1041,7 @@ void EwaldDisp::compute_energy_peratom() double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); sum[9] += *(ke)*(cek->re*zc.re - cek->im*zc.im)*muk; if (func[0]) { // charge-dipole - register double qj = *(q)*c[0]; + double qj = *(q)*c[0]; sum[9] += *(ke)*(cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; sum[9] -= *(ke)*(cek->re*zc.im + cek->im*zc.re)*qj; } @@ -1051,17 +1051,17 @@ void EwaldDisp::compute_energy_peratom() } if (func[0]) { // 1/r - register double qj = *(q++)*c[0]; + double qj = *(q++)*c[0]; *eatomj += sum[0]*qj - energy_self_peratom[j][0]; } if (func[1]) { // geometric 1/r^6 - register double bj = B[*type]*c[1]; + double bj = B[*type]*c[1]; *eatomj += sum[1]*bj - energy_self_peratom[j][1]; } if (func[2]) { // arithmetic 1/r^6 - register double *bj = B+7*type[0]+7; + double *bj = B+7*type[0]+7; for (i=2; i<9; ++i) { - register double c2 = (--bj)[0]*c[2]; + double c2 = (--bj)[0]*c[2]; *eatomj += 0.5*sum[i]*c2; } *eatomj -= energy_self_peratom[j][2]; @@ -1097,19 +1097,19 @@ void EwaldDisp::compute_virial() memset(sum, 0, EWALD_NFUNCS*sizeof(shape)); for (int k=0; k<nkvec; ++k) { // sum over k vectors if (func[0]) { // 1/r - register double r = cek->re*cek->re+cek->im*cek->im; + double r = cek->re*cek->re+cek->im*cek->im; if (func[3]) cek_coul = cek; ++cek; sum[0][0] += *(kv++)*r; sum[0][1] += *(kv++)*r; sum[0][2] += *(kv++)*r; sum[0][3] += *(kv++)*r; sum[0][4] += *(kv++)*r; sum[0][5] += *(kv++)*r; } if (func[1]) { // geometric 1/r^6 - register double r = cek->re*cek->re+cek->im*cek->im; ++cek; + double r = cek->re*cek->re+cek->im*cek->im; ++cek; sum[1][0] += *(kv++)*r; sum[1][1] += *(kv++)*r; sum[1][2] += *(kv++)*r; sum[1][3] += *(kv++)*r; sum[1][4] += *(kv++)*r; sum[1][5] += *(kv++)*r; } if (func[2]) { // arithmetic 1/r^6 - register double r = + double r = (cek[0].re*cek[6].re+cek[0].im*cek[6].im)+ (cek[1].re*cek[5].re+cek[1].im*cek[5].im)+ (cek[2].re*cek[4].re+cek[2].im*cek[4].im)+ @@ -1118,12 +1118,12 @@ void EwaldDisp::compute_virial() sum[2][3] += *(kv++)*r; sum[2][4] += *(kv++)*r; sum[2][5] += *(kv++)*r; } if (func[3]) { - register double r = cek->re*cek->re+cek->im*cek->im; + double r = cek->re*cek->re+cek->im*cek->im; sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; if (func[0]) { // charge-dipole kv -= 6; - register double r = 2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); + double r = 2.0*(cek->re*cek_coul->im - cek->im*cek_coul->re); sum[3][0] += *(kv++)*r; sum[3][1] += *(kv++)*r; sum[3][2] += *(kv++)*r; sum[3][3] += *(kv++)*r; sum[3][4] += *(kv++)*r; sum[3][5] += *(kv++)*r; } @@ -1173,7 +1173,7 @@ void EwaldDisp::compute_virial_dipole() cek = cek_global; memset(&sum[0], 0, 6*sizeof(double)); if (func[3]) { - register double di = c[3]; + double di = c[3]; mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; mu++; } @@ -1267,7 +1267,7 @@ void EwaldDisp::compute_virial_peratom() cek = cek_global; memset(sum, 0, EWALD_MAX_NSUMS*sizeof(shape)); if (func[3]) { - register double di = c[3]; + double di = c[3]; mui[0] = di*(mu++)[0]; mui[1] = di*(mu++)[0]; mui[2] = di*(mu++)[0]; mu++; } @@ -1279,7 +1279,7 @@ void EwaldDisp::compute_virial_peratom() C_CRMULT(zc, z[k->z].z, zxy); if (func[0]) { // 1/r if (func[3]) cek_coul = cek; - register double r = cek->re*zc.re - cek->im*zc.im; ++cek; + double r = cek->re*zc.re - cek->im*zc.im; ++cek; sum[0][0] += *(kv++)*r; sum[0][1] += *(kv++)*r; sum[0][2] += *(kv++)*r; @@ -1288,7 +1288,7 @@ void EwaldDisp::compute_virial_peratom() sum[0][5] += *(kv++)*r; } if (func[1]) { // geometric 1/r^6 - register double r = cek->re*zc.re - cek->im*zc.im; ++cek; + double r = cek->re*zc.re - cek->im*zc.im; ++cek; sum[1][0] += *(kv++)*r; sum[1][1] += *(kv++)*r; sum[1][2] += *(kv++)*r; @@ -1297,7 +1297,7 @@ void EwaldDisp::compute_virial_peratom() sum[1][5] += *(kv++)*r; } if (func[2]) { // arithmetic 1/r^6 - register double r; + double r; for (i=2; i<9; ++i) { r = cek->re*zc.re - cek->im*zc.im; ++cek; sum[i][0] += *(kv++)*r; @@ -1312,7 +1312,7 @@ void EwaldDisp::compute_virial_peratom() } if (func[3]) { // dipole double muk = (mui[0]*h->x+mui[1]*h->y+mui[2]*h->z); - register double + double r = (cek->re*zc.re - cek->im*zc.im)*muk; sum[9][0] += *(kv++)*r; sum[9][1] += *(kv++)*r; @@ -1322,7 +1322,7 @@ void EwaldDisp::compute_virial_peratom() sum[9][5] += *(kv++)*r; if (func[0]) { // charge-dipole kv -= 6; - register double qj = *(q)*c[0]; + double qj = *(q)*c[0]; r = (cek_coul->im*zc.re + cek_coul->re*zc.im)*muk; r += -(cek->re*zc.im + cek->im*zc.re)*qj; sum[9][0] += *(kv++)*r; sum[9][1] += *(kv++)*r; sum[9][2] += *(kv++)*r; @@ -1333,17 +1333,17 @@ void EwaldDisp::compute_virial_peratom() } if (func[0]) { // 1/r - register double qi = *(q++)*c[0]; + double qi = *(q++)*c[0]; for (int n = 0; n < 6; n++) vatomj[n] += sum[0][n]*qi; } if (func[1]) { // geometric 1/r^6 - register double bi = B[*type]*c[1]; + double bi = B[*type]*c[1]; for (int n = 0; n < 6; n++) vatomj[n] += sum[1][n]*bi; } if (func[2]) { // arithmetic 1/r^6 - register double *bj = B+7*type[0]+7; + double *bj = B+7*type[0]+7; for (i=2; i<9; ++i) { - register double c2 = (--bj)[0]*c[2]; + double c2 = (--bj)[0]*c[2]; for (int n = 0; n < 6; n++) vatomj[n] += 0.5*sum[i][n]*c2; } } diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index 55825b56571c492eca8c3262a75916e29f82ae60..d5bb7b6c5b6106686e2bd1f641b2a17de7118c05 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -483,7 +483,7 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -494,25 +494,25 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) if (order1 && (rsq < cut_coulsq)) { // coulombic if (!ncoultablebits || rsq <= tabinnersq) { // series real space - register double x = g_ewald*r; - register double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r; + double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; if (eflag) ecoul = t; } else { // special case - register double f = s*(1.0-special_coul[ni])/r; + double f = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-f; if (eflag) ecoul = t-f; } } // table real space else { - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -527,11 +527,11 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) else force_coul = ecoul = 0.0; if (rsq < cut_bucksqi[typej]) { // buckingham - register double rn = r2inv*r2inv*r2inv, + double rn = r2inv*r2inv*r2inv, expr = exp(-r*rhoinvi[typej]); if (order6) { // long-range if (!ndisptablebits || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*buckci[typej]; if (ni == 0) { force_buck = @@ -539,7 +539,7 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_buck = f*r*expr*buck1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej]; if (eflag) evdwl = f*expr*buckai[typej] - @@ -547,16 +547,16 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) } } else { //table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; if (ni == 0) { force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]; if (eflag) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]; } else { //speial case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_buck = f*r*expr*buck1i[typej] -(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej] +t*buck2i[typej]; if (eflag) evdwl = f*expr*buckai[typej] -(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej]; } @@ -569,7 +569,7 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) rn*buckci[typej]-offseti[typej]; } else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej]); if (eflag) evdwl = f*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]); @@ -581,7 +581,7 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) fpair = (force_coul+force_buck)*r2inv; if (newton_pair || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -640,7 +640,7 @@ void PairBuckLongCoulLong::compute_inner() ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -654,7 +654,7 @@ void PairBuckLongCoulLong::compute_inner() qri*q[j]/r : qri*q[j]/r*special_coul[ni]; if (rsq < cut_bucksqi[typej = type[j]]) { // buckingham - register double rn = r2inv*r2inv*r2inv, + double rn = r2inv*r2inv*r2inv, expr = exp(-r*rhoinvi[typej]); force_buck = ni == 0 ? (r*expr*buck1i[typej]-rn*buck2i[typej]) : @@ -665,12 +665,12 @@ void PairBuckLongCoulLong::compute_inner() fpair = (force_coul + force_buck) * r2inv; if (rsq > cut_out_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } if (newton_pair || j < nlocal) { // force update - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -730,7 +730,7 @@ void PairBuckLongCoulLong::compute_middle() ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -745,7 +745,7 @@ void PairBuckLongCoulLong::compute_middle() qri*q[j]/r : qri*q[j]/r*special_coul[ni]; if (rsq < cut_bucksqi[typej = type[j]]) { // buckingham - register double rn = r2inv*r2inv*r2inv, + double rn = r2inv*r2inv*r2inv, expr = exp(-r*rhoinvi[typej]); force_buck = ni == 0 ? (r*expr*buck1i[typej]-rn*buck2i[typej]) : @@ -756,16 +756,16 @@ void PairBuckLongCoulLong::compute_middle() fpair = (force_coul + force_buck) * r2inv; if (rsq < cut_in_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; fpair *= rsw*rsw*(3.0 - 2.0*rsw); } if (rsq > cut_out_on_sq) { - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } if (newton_pair || j < nlocal) { // force update - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -831,7 +831,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -845,36 +845,36 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) respa_buck = 0.0; respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (r-cut_in_off)/cut_in_diff; + double rsw = (r-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } if (order1 && (rsq < cut_coulsq)) { // coulombic if (!ncoultablebits || rsq <= tabinnersq) { // series real space - register double s = qri*q[j]; + double s = qri*q[j]; if (respa_flag) // correct for respa respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; - register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul; if (eflag) ecoul = t; } else { // correct for special - register double ri = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); + double ri = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-ri-respa_coul; if (eflag) ecoul = t-ri; } } // table real space else { if (respa_flag) { - register double s = qri*q[j]; + double s = qri*q[j]; respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; } - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -892,14 +892,14 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) else force_coul = respa_coul = ecoul = 0.0; if (rsq < cut_bucksqi[typej]) { // buckingham - register double rn = r2inv*r2inv*r2inv, + double rn = r2inv*r2inv*r2inv, expr = exp(-r*rhoinvi[typej]); if (respa_flag) respa_buck = ni == 0 ? // correct for respa frespa*(r*expr*buck1i[typej]-rn*buck2i[typej]) : frespa*(r*expr*buck1i[typej]-rn*buck2i[typej])*special_lj[ni]; if (order6) { // long-range form if (!ndisptablebits || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*buckci[typej]; if (ni == 0) { force_buck = @@ -907,7 +907,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // correct for special - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_buck = f*r*expr*buck1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej]-respa_buck; if (eflag) evdwl = f*expr*buckai[typej] - @@ -915,17 +915,17 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]-respa_buck; if (eflag) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]; } else { //special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_buck = f*r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]+t*buck2i[typej]-respa_buck; if (eflag) evdwl = f*expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej]; } @@ -938,7 +938,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) evdwl = expr*buckai[typej]-rn*buckci[typej]-offseti[typej]; } else { // correct for special - register double f = special_lj[ni]; + double f = special_lj[ni]; force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej])-respa_buck; if (eflag) evdwl = f*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]); @@ -950,7 +950,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) fpair = (force_coul+force_buck)*r2inv; if (newton_pair || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -985,17 +985,17 @@ double PairBuckLongCoulLong::single(int i, int j, int itype, int jtype, if ((ewald_order&2) && (rsq < cut_coulsq)) { // coulombic if (!ncoultablebits || rsq <= tabinnersq) { // series real space - register double x = g_ewald*r; - register double s = force->qqrd2e*q[i]*q[j], t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r; + double s = force->qqrd2e*q[i]*q[j], t = 1.0/(1.0+EWALD_P*x); f = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-f; eng += t-f; } else { // table real space - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = q[i]*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = q[i]*q[j]; t.f = (1.0-factor_coul)*(ctable[k]+f*dctable[k]); force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f); eng += qiqj*(etable[k]+f*detable[k]-t.f); @@ -1003,10 +1003,10 @@ double PairBuckLongCoulLong::single(int i, int j, int itype, int jtype, } else force_coul = 0.0; if (rsq < cut_bucksq[itype][jtype]) { // buckingham - register double expr = factor_buck*exp(-sqrt(rsq)*rhoinv[itype][jtype]); + double expr = factor_buck*exp(-sqrt(rsq)*rhoinv[itype][jtype]); r6inv = r2inv*r2inv*r2inv; if (ewald_order&64) { // long-range - register double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_buck); + double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_buck); x2 = a2*exp(-x2)*buck_c[itype][jtype]; force_buck = buck1[itype][jtype]*r*expr- g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*buck2[itype][jtype]; diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index 32d6d9e0a3e82e602d838beade4b656496e689b3..2de527ab396e8f0a0a27bcdda23f62707b563181 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -478,7 +478,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -488,8 +488,8 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (order1 && (rsq < cut_coulsq)) { // coulombic if (!ncoultablebits || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), x = g_ewald*r; - register double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); + double r = sqrt(rsq), x = g_ewald*r; + double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; @@ -502,10 +502,10 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) } } // table real space else { - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask)>>ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask)>>ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -522,8 +522,8 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (rsq < cut_ljsqi[typej]) { // lj if (order6) { // long-range lj if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space - register double rn = r2inv*r2inv*r2inv; - register double x2 = g2*rsq, a2 = 1.0/x2; + double rn = r2inv*r2inv*r2inv; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; if (ni == 0) { force_lj = @@ -532,7 +532,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (eflag) @@ -540,30 +540,30 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]; if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; } } } else { // cut lj - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = rn*(rn*lj1i[typej]-lj2i[typej]); if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]; } else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]); if (eflag) evdwl = f * (rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); @@ -576,7 +576,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) fpair = (force_coul+force_lj)*r2inv; if (newton_pair || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -635,7 +635,7 @@ void PairLJLongCoulLong::compute_inner() ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -650,7 +650,7 @@ void PairLJLongCoulLong::compute_inner() } if (rsq < cut_ljsqi[typej = type[j]]) { // lennard-jones - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; force_lj = ni == 0 ? rn*(rn*lj1i[typej]-lj2i[typej]) : rn*(rn*lj1i[typej]-lj2i[typej])*special_lj[ni]; @@ -660,12 +660,12 @@ void PairLJLongCoulLong::compute_inner() fpair = (force_coul + force_lj) * r2inv; if (rsq > cut_out_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } if (newton_pair || j < nlocal) { // force update - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -725,7 +725,7 @@ void PairLJLongCoulLong::compute_middle() ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -739,7 +739,7 @@ void PairLJLongCoulLong::compute_middle() qri*q[j]*sqrt(r2inv) : qri*q[j]*sqrt(r2inv)*special_coul[ni]; if (rsq < cut_ljsqi[typej = type[j]]) { // lennard-jones - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; force_lj = ni == 0 ? rn*(rn*lj1i[typej]-lj2i[typej]) : rn*(rn*lj1i[typej]-lj2i[typej])*special_lj[ni]; @@ -749,16 +749,16 @@ void PairLJLongCoulLong::compute_middle() fpair = (force_coul + force_lj) * r2inv; if (rsq < cut_in_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; fpair *= rsw*rsw*(3.0 - 2.0*rsw); } if (rsq > cut_out_on_sq) { - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } if (newton_pair || j < nlocal) { // force update - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -823,7 +823,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -836,16 +836,16 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) respa_lj = 0; respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } if (order1 && (rsq < cut_coulsq)) { // coulombic if (!ncoultablebits || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; if (respa_flag) // correct for respa respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; - register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul; @@ -859,13 +859,13 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) } // table real space else { if (respa_flag) { - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; } - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -884,13 +884,13 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) else force_coul = respa_coul = ecoul = 0.0; if (rsq < cut_ljsqi[typej]) { // lennard-jones - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (respa_flag) respa_lj = ni == 0 ? // correct for respa frespa*rn*(rn*lj1i[typej]-lj2i[typej]) : frespa*rn*(rn*lj1i[typej]-lj2i[typej])*special_lj[ni]; if (order6) { // long-range form if (!ndisptablebits || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; if (ni == 0) { force_lj = @@ -898,7 +898,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // correct for special - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]-respa_lj; if (eflag) @@ -906,17 +906,17 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]-respa_lj; if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]-respa_lj; if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; } @@ -928,7 +928,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]; } else { // correct for special - register double f = special_lj[ni]; + double f = special_lj[ni]; force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej])-respa_lj; if (eflag) evdwl = f*(rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); @@ -940,7 +940,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) fpair = (force_coul+force_lj)*r2inv; if (newton_pair || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -974,17 +974,17 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, r2inv = 1.0/rsq; if ((ewald_order&2) && (rsq < cut_coulsq)) { // coulombic if (!ncoultablebits || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), x = g_ewald*r; - register double s = force->qqrd2e*q[i]*q[j], t = 1.0/(1.0+EWALD_P*x); + double r = sqrt(rsq), x = g_ewald*r; + double s = force->qqrd2e*q[i]*q[j], t = 1.0/(1.0+EWALD_P*x); r = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; eng += t-r; } else { // table real space - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = q[i]*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = q[i]*q[j]; t.f = (1.0-factor_coul)*(ctable[k]+f*dctable[k]); force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f); eng += qiqj*(etable[k]+f*detable[k]-t.f); @@ -994,7 +994,7 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones r6inv = r2inv*r2inv*r2inv; if (ewald_order&64) { // long-range - register double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj); + double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj); x2 = a2*exp(-x2)*lj4[itype][jtype]; force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype]; diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index 78316b9daad147c3fb7b236760c13a99a08c89dd..a571e30fc377b6bafb48126e149576882aa4d27d 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -190,8 +190,8 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag) r2inv = 1.0/rsq; if (order6) { // long-range lj if (!ndisptablebits || rsq <= tabinnerdispsq) { - register double rn = r2inv*r2inv*r2inv; - register double x2 = g2*rsq, a2 = 1.0/x2; + double rn = r2inv*r2inv*r2inv; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[jtype]; if (ni == 0) { forcelj = @@ -200,7 +200,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag) evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); forcelj = f*(rn *= rn)*lj1i[jtype]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype]; if (eflag) @@ -208,30 +208,30 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag) } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]; if (eflag) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]; if (eflag) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype]; } } } else { // cut lj - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]); if (eflag) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]; } else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]); if (eflag) evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]); @@ -573,15 +573,15 @@ void PairLJLongTIP4PLong::compute_inner() if (rsq < cut_ljsq[itype][jtype] && rsq < cut_out_off_sq ) { // lj r2inv = 1.0/rsq; - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]); else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]); } if (rsq > cut_out_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; forcelj *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } @@ -642,7 +642,7 @@ void PairLJLongTIP4PLong::compute_inner() } if (rsq > cut_out_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } @@ -826,19 +826,19 @@ void PairLJLongTIP4PLong::compute_middle() if (rsq < cut_ljsq[itype][jtype] && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq ) { // lj r2inv = 1.0/rsq; - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]); else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]); } if (rsq < cut_in_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; forcelj *= rsw*rsw*(3.0 - 2.0*rsw); } if (rsq > cut_out_on_sq) { - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; forcelj *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } @@ -899,11 +899,11 @@ void PairLJLongTIP4PLong::compute_middle() } if (rsq < cut_in_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; forcecoul *= rsw*rsw*(3.0 - 2.0*rsw); } if (rsq > cut_out_on_sq) { - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } @@ -1112,18 +1112,18 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) frespa = 1.0; // check whether and how to compute respa corrections respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } r2inv = 1.0/rsq; - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (respa_flag) respa_lj = ni == 0 ? // correct for respa frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) : frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni]; if (order6) { // long-range form if (!ndisptablebits || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[jtype]; if (ni == 0) { forcelj = @@ -1131,7 +1131,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) if (eflag) evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2; } else { // correct for special - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); forcelj = f*(rn *= rn)*lj1i[jtype]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype]-respa_lj; if (eflag) @@ -1139,16 +1139,16 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; if (ni == 0) { forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]-respa_lj; if (eflag) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]-respa_lj; if (eflag) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype]; } @@ -1160,7 +1160,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) if (eflag) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]; } else { // correct for special - register double f = special_lj[ni]; + double f = special_lj[ni]; forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype])-respa_lj; if (eflag) evdwl = f*(rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]); @@ -1225,16 +1225,16 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) frespa = 1.0; // check whether and how to compute respa corrections respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } r2inv = 1.0 / rsq; if (!ncoultablebits || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; if (respa_flag) // correct for respa respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; - register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); forcecoul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul; @@ -1248,13 +1248,13 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) } // table real space else { if (respa_flag) { - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; } - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j]; if (ni == 0) { forcecoul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp index 91ffc2c01ed20e96f317cf82cd48d778cb1233a0..6bd1e8cb9682411d4b3e2b7034beace732b95c2b 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.cpp +++ b/src/OPT/pair_lj_long_coul_long_opt.cpp @@ -574,7 +574,7 @@ void PairLJLongCoulLongOpt::eval() ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -584,8 +584,8 @@ void PairLJLongCoulLongOpt::eval() if (ORDER1 && (rsq < cut_coulsq)) { // coulombic if (!CTABLE || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), x = g_ewald*r; - register double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); + double r = sqrt(rsq), x = g_ewald*r; + double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; @@ -598,10 +598,10 @@ void PairLJLongCoulLongOpt::eval() } } // table real space else { - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask)>>ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask)>>ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -618,8 +618,8 @@ void PairLJLongCoulLongOpt::eval() if (rsq < cut_ljsqi[typej]) { // lj if (ORDER6) { // long-range lj if(!LJTABLE || rsq <= tabinnerdispsq) { // series real space - register double rn = r2inv*r2inv*r2inv; - register double x2 = g2*rsq, a2 = 1.0/x2; + double rn = r2inv*r2inv*r2inv; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; if (ni == 0) { force_lj = @@ -628,7 +628,7 @@ void PairLJLongCoulLongOpt::eval() evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (EFLAG) @@ -636,30 +636,30 @@ void PairLJLongCoulLongOpt::eval() } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]; if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]; if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; } } } else { // cut lj - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = rn*(rn*lj1i[typej]-lj2i[typej]); if (EFLAG) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]; } else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]); if (EFLAG) evdwl = f * (rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); @@ -671,7 +671,7 @@ void PairLJLongCoulLongOpt::eval() fpair = (force_coul+force_lj)*r2inv; if (NEWTON_PAIR || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -742,7 +742,7 @@ void PairLJLongCoulLongOpt::eval_outer() ni = sbmask(j); j &= NEIGHMASK; - { register double *xj = x0+(j+(j<<1)); + { double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -755,16 +755,16 @@ void PairLJLongCoulLongOpt::eval_outer() respa_lj = 0; respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } if (ORDER1 && (rsq < cut_coulsq)) { // coulombic if (!CTABLE || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; if (respa_flag) // correct for respa respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; - register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul; @@ -778,13 +778,13 @@ void PairLJLongCoulLongOpt::eval_outer() } // table real space else { if (respa_flag) { - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; } - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -803,13 +803,13 @@ void PairLJLongCoulLongOpt::eval_outer() else force_coul = respa_coul = ecoul = 0.0; if (rsq < cut_ljsqi[typej]) { // lennard-jones - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (respa_flag) respa_lj = ni == 0 ? // correct for respa frespa*rn*(rn*lj1i[typej]-lj2i[typej]) : frespa*rn*(rn*lj1i[typej]-lj2i[typej])*special_lj[ni]; if (ORDER6) { // long-range form if (!LJTABLE || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; if (ni == 0) { force_lj = @@ -817,7 +817,7 @@ void PairLJLongCoulLongOpt::eval_outer() if (EFLAG) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // correct for special - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]-respa_lj; if (EFLAG) @@ -825,17 +825,17 @@ void PairLJLongCoulLongOpt::eval_outer() } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]-respa_lj; if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]-respa_lj; if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; } @@ -847,7 +847,7 @@ void PairLJLongCoulLongOpt::eval_outer() if (EFLAG) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]; } else { // correct for special - register double f = special_lj[ni]; + double f = special_lj[ni]; force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej])-respa_lj; if (EFLAG) evdwl = f*(rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); @@ -859,7 +859,7 @@ void PairLJLongCoulLongOpt::eval_outer() fpair = (force_coul+force_lj)*r2inv; if (NEWTON_PAIR || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index f556a099c97370ddd350196a613e31f524d9087f..2976d7ad73c994fcb4237e6d05edd642f0f2c749 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -94,7 +94,7 @@ void PairEDIP::compute(int eflag, int vflag) int itype,jtype,ktype,ijparam,ikparam; double xtmp,ytmp,ztmp,evdwl; int *ilist,*jlist,*numneigh,**firstneigh; - register int preForceCoord_counter; + int preForceCoord_counter; double invR_ij; double invR_ik; diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index 7a4193f55cbebb25944b8266a71444d3b265af0c..6be57eee74c9c32ffb92f28f27391b225e10d6ed 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -106,7 +106,7 @@ void PairEDIPMulti::compute(int eflag, int vflag) int itype,jtype,ktype,ijparam,ikparam,ijkparam; double xtmp,ytmp,ztmp,evdwl; int *ilist,*jlist,*numneigh,**firstneigh; - register int preForceCoord_counter; + int preForceCoord_counter; double zeta_i; double dzetair; diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp index 4a67cf9544fda593f82862e976498f1537d3a3c5..acb95ab76cd8c49f63940edb5c2300e9ae910aa1 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp @@ -678,7 +678,7 @@ void PairBuckLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) ni = sbmask(j); j &= NEIGHMASK; - { register const double *xj = x0+(j+(j<<1)); + { const double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -689,25 +689,25 @@ void PairBuckLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) if (ORDER1 && (rsq < cut_coulsq)) { // coulombic if (!CTABLE || rsq <= tabinnersq) { // series real space - register double x = g_ewald*r; - register double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r; + double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; if (EFLAG) ecoul = t; } else { // special case - register double f = s*(1.0-special_coul[ni])/r; + double f = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-f; if (EFLAG) ecoul = t-f; } } // table real space else { - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -722,11 +722,11 @@ void PairBuckLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) else force_coul = ecoul = 0.0; if (rsq < cut_bucksqi[typej]) { // buckingham - register double rn = r2inv*r2inv*r2inv, + double rn = r2inv*r2inv*r2inv, expr = exp(-r*rhoinvi[typej]); if (ORDER6) { // long-range if (!DISPTABLE || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*buckci[typej]; if (ni == 0) { force_buck = @@ -734,7 +734,7 @@ void PairBuckLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) if (EFLAG) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_buck = f*r*expr*buck1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej]; if (EFLAG) evdwl = f*expr*buckai[typej] - @@ -742,16 +742,16 @@ void PairBuckLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) } } else { //table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; if (ni == 0) { force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]; if (EFLAG) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]; } else { //speial case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_buck = f*r*expr*buck1i[typej] -(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej] +t*buck2i[typej]; if (EFLAG) evdwl = f*expr*buckai[typej] -(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej]; } @@ -764,7 +764,7 @@ void PairBuckLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) rn*buckci[typej]-offseti[typej]; } else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej]); if (EFLAG) evdwl = f*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]); @@ -776,7 +776,7 @@ void PairBuckLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) fpair = (force_coul+force_buck)*r2inv; if (NEWTON_PAIR || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -842,7 +842,7 @@ void PairBuckLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const t ni = sbmask(j); j &= NEIGHMASK; - { register const double *xj = x0+(j+(j<<1)); + { const double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -856,7 +856,7 @@ void PairBuckLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const t qri*q[j]/r : qri*q[j]/r*special_coul[ni]; if (rsq < cut_bucksqi[typej = type[j]]) { // buckingham - register double rn = r2inv*r2inv*r2inv, + double rn = r2inv*r2inv*r2inv, expr = exp(-r*rhoinvi[typej]); force_buck = ni == 0 ? (r*expr*buck1i[typej]-rn*buck2i[typej]) : @@ -867,12 +867,12 @@ void PairBuckLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const t fpair = (force_coul + force_buck) * r2inv; if (rsq > cut_out_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } if (newton_pair || j < nlocal) { // force update - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -939,7 +939,7 @@ void PairBuckLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const ni = sbmask(j); j &= NEIGHMASK; - { register const double *xj = x0+(j+(j<<1)); + { const double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -954,7 +954,7 @@ void PairBuckLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const qri*q[j]/r : qri*q[j]/r*special_coul[ni]; if (rsq < cut_bucksqi[typej = type[j]]) { // buckingham - register double rn = r2inv*r2inv*r2inv, + double rn = r2inv*r2inv*r2inv, expr = exp(-r*rhoinvi[typej]); force_buck = ni == 0 ? (r*expr*buck1i[typej]-rn*buck2i[typej]) : @@ -965,16 +965,16 @@ void PairBuckLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const fpair = (force_coul + force_buck) * r2inv; if (rsq < cut_in_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; fpair *= rsw*rsw*(3.0 - 2.0*rsw); } if (rsq > cut_out_on_sq) { - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } if (newton_pair || j < nlocal) { // force update - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -1042,7 +1042,7 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t ni = sbmask(j); j &= NEIGHMASK; - { register const double *xj = x0+(j+(j<<1)); + { const double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -1056,36 +1056,36 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t respa_buck = 0.0; respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (r-cut_in_off)/cut_in_diff; + double rsw = (r-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } if (ORDER1 && (rsq < cut_coulsq)) { // coulombic if (!CTABLE || rsq <= tabinnersq) { // series real space - register double s = qri*q[j]; + double s = qri*q[j]; if (respa_flag) // correct for respa respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; - register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul; if (EFLAG) ecoul = t; } else { // correct for special - register double ri = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); + double ri = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-ri-respa_coul; if (EFLAG) ecoul = t-ri; } } // table real space else { if (respa_flag) { - register double s = qri*q[j]; + double s = qri*q[j]; respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; } - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -1103,14 +1103,14 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t else force_coul = respa_coul = ecoul = 0.0; if (rsq < cut_bucksqi[typej]) { // buckingham - register double rn = r2inv*r2inv*r2inv, + double rn = r2inv*r2inv*r2inv, expr = exp(-r*rhoinvi[typej]); if (respa_flag) respa_buck = ni == 0 ? // correct for respa frespa*(r*expr*buck1i[typej]-rn*buck2i[typej]) : frespa*(r*expr*buck1i[typej]-rn*buck2i[typej])*special_lj[ni]; if (ORDER6) { // long-range form if (!DISPTABLE || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*buckci[typej]; if (ni == 0) { force_buck = @@ -1118,7 +1118,7 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t if (EFLAG) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // correct for special - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_buck = f*r*expr*buck1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej]-respa_buck; if (EFLAG) evdwl = f*expr*buckai[typej] - @@ -1126,17 +1126,17 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]-respa_buck; if (EFLAG) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]; } else { //special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_buck = f*r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej]+t*buck2i[typej]-respa_buck; if (EFLAG) evdwl = f*expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej]; } @@ -1149,7 +1149,7 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t evdwl = expr*buckai[typej]-rn*buckci[typej]-offseti[typej]; } else { // correct for special - register double f = special_lj[ni]; + double f = special_lj[ni]; force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej])-respa_buck; if (EFLAG) evdwl = f*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]); @@ -1161,7 +1161,7 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t fpair = (force_coul+force_buck)*r2inv; if (NEWTON_PAIR || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/USER-OMP/pair_edip_omp.cpp index 5ad8c808ba5e39a0ce728f1375065f296b247048..3392160d925f0e504b8a3fb8450f0202f681dd37 100644 --- a/src/USER-OMP/pair_edip_omp.cpp +++ b/src/USER-OMP/pair_edip_omp.cpp @@ -84,7 +84,7 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr) int itype,jtype,ktype,ijparam,ikparam; double xtmp,ytmp,ztmp,evdwl; int *ilist,*jlist,*numneigh,**firstneigh; - register int preForceCoord_counter; + int preForceCoord_counter; double invR_ij; double invR_ik; diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp index 0afc230e92c54c40f1a7578353ee367a80ef82b2..391840285b94e1d54d1d7ab5c98cb16285302954 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp @@ -673,7 +673,7 @@ void PairLJLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) ni = sbmask(j); j &= NEIGHMASK; - { register const double *xj = x0+(j+(j<<1)); + { const double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -683,8 +683,8 @@ void PairLJLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) if (ORDER1 && (rsq < cut_coulsq)) { // coulombic if (!CTABLE || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), x = g_ewald*r; - register double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); + double r = sqrt(rsq), x = g_ewald*r; + double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; @@ -697,10 +697,10 @@ void PairLJLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) } } // table real space else { - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask)>>ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask)>>ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -717,8 +717,8 @@ void PairLJLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) if (rsq < cut_ljsqi[typej]) { // lj if (ORDER6) { // long-range lj if(!LJTABLE || rsq <= tabinnerdispsq) { //series real space - register double rn = r2inv*r2inv*r2inv; - register double x2 = g2*rsq, a2 = 1.0/x2; + double rn = r2inv*r2inv*r2inv; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; if (ni == 0) { force_lj = @@ -727,7 +727,7 @@ void PairLJLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (EFLAG) @@ -735,30 +735,30 @@ void PairLJLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]; if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]; if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; } } } else { // cut lj - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = rn*(rn*lj1i[typej]-lj2i[typej]); if (EFLAG) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]; } else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]); if (EFLAG) evdwl = f * (rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); @@ -770,7 +770,7 @@ void PairLJLongCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) fpair = (force_coul+force_lj)*r2inv; if (NEWTON_PAIR || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -834,7 +834,7 @@ void PairLJLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr ni = sbmask(j); j &= NEIGHMASK; - { register const double *xj = x0+(j+(j<<1)); + { const double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -849,7 +849,7 @@ void PairLJLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr } if (rsq < cut_ljsqi[typej = type[j]]) { // lennard-jones - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; force_lj = ni == 0 ? rn*(rn*lj1i[typej]-lj2i[typej]) : rn*(rn*lj1i[typej]-lj2i[typej])*special_lj[ni]; @@ -859,12 +859,12 @@ void PairLJLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr fpair = (force_coul + force_lj) * r2inv; if (rsq > cut_out_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } if (newton_pair || j < nlocal) { // force update - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -932,7 +932,7 @@ void PairLJLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const th ni = sbmask(j); j &= NEIGHMASK; - { register const double *xj = x0+(j+(j<<1)); + { const double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -946,7 +946,7 @@ void PairLJLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const th qri*q[j]*sqrt(r2inv) : qri*q[j]*sqrt(r2inv)*special_coul[ni]; if (rsq < cut_ljsqi[typej = type[j]]) { // lennard-jones - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; force_lj = ni == 0 ? rn*(rn*lj1i[typej]-lj2i[typej]) : rn*(rn*lj1i[typej]-lj2i[typej])*special_lj[ni]; @@ -956,16 +956,16 @@ void PairLJLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const th fpair = (force_coul + force_lj) * r2inv; if (rsq < cut_in_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; fpair *= rsw*rsw*(3.0 - 2.0*rsw); } if (rsq > cut_out_on_sq) { - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } if (newton_pair || j < nlocal) { // force update - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; @@ -1034,7 +1034,7 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr ni = sbmask(j); j &= NEIGHMASK; - { register const double *xj = x0+(j+(j<<1)); + { const double *xj = x0+(j+(j<<1)); d[0] = xi[0] - xj[0]; // pair vector d[1] = xi[1] - xj[1]; d[2] = xi[2] - xj[2]; } @@ -1047,16 +1047,16 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr respa_lj = 0; respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } if (ORDER1 && (rsq < cut_coulsq)) { // coulombic if (!CTABLE || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; if (respa_flag) // correct for respa respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; - register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul; @@ -1070,13 +1070,13 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr } // table real space else { if (respa_flag) { - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; } - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j]; if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]); @@ -1095,13 +1095,13 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr else force_coul = respa_coul = ecoul = 0.0; if (rsq < cut_ljsqi[typej]) { // lennard-jones - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (respa_flag) respa_lj = ni == 0 ? // correct for respa frespa*rn*(rn*lj1i[typej]-lj2i[typej]) : frespa*rn*(rn*lj1i[typej]-lj2i[typej])*special_lj[ni]; if (ORDER6) { // long-range form if (!LJTABLE || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; if (ni == 0) { force_lj = @@ -1109,7 +1109,7 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr if (EFLAG) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // correct for special - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]-respa_lj; if (EFLAG) @@ -1117,17 +1117,17 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]-respa_lj; if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]-respa_lj; if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; } @@ -1139,7 +1139,7 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr if (EFLAG) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]; } else { // correct for special - register double f = special_lj[ni]; + double f = special_lj[ni]; force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej])-respa_lj; if (EFLAG) evdwl = f*(rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]); @@ -1151,7 +1151,7 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr fpair = (force_coul+force_lj)*r2inv; if (NEWTON_PAIR || j < nlocal) { - register double *fj = f0+(j+(j<<1)), f; + double *fj = f0+(j+(j<<1)), f; fi[0] += f = d[0]*fpair; fj[0] -= f; fi[1] += f = d[1]*fpair; fj[1] -= f; fi[2] += f = d[2]*fpair; fj[2] -= f; diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp index 8c0d72c74180a5dc61a32f6da8576196c5ee825e..19278d19bb6fbbe7c6fd70da5d94f49d4bffac14 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp @@ -812,8 +812,8 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr) r2inv = 1.0/rsq; if (ORDER6) { // long-range lj if (!LJTABLE || rsq <= tabinnerdispsq) { - register double rn = r2inv*r2inv*r2inv; - register double x2 = g2*rsq, a2 = 1.0/x2; + double rn = r2inv*r2inv*r2inv; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[jtype]; if (ni == 0) { forcelj = @@ -822,7 +822,7 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr) evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); forcelj = f*(rn *= rn)*lj1i[jtype]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype]; if (EFLAG) @@ -830,30 +830,30 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr) } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; - register double rn = r2inv*r2inv*r2inv; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]; if (EFLAG) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]; if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype]; } } } else { // cut lj - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) { forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]); if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]; } else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]); if (EFLAG) evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]); @@ -1191,15 +1191,15 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th if (rsq < cut_ljsq[itype][jtype] && rsq < cut_out_off_sq ) { // lj r2inv = 1.0/rsq; - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]); else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]); } if (rsq > cut_out_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; forcelj *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } @@ -1260,7 +1260,7 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th } if (rsq > cut_out_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } @@ -1445,19 +1445,19 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t if (rsq < cut_ljsq[itype][jtype] && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq ) { // lj r2inv = 1.0/rsq; - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]); else { // special case - register double f = special_lj[ni]; + double f = special_lj[ni]; forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]); } if (rsq < cut_in_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; forcelj *= rsw*rsw*(3.0 - 2.0*rsw); } if (rsq > cut_out_on_sq) { - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; forcelj *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } @@ -1518,11 +1518,11 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t } if (rsq < cut_in_on_sq) { // switching - register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; forcecoul *= rsw*rsw*(3.0 - 2.0*rsw); } if (rsq > cut_out_on_sq) { - register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0); } @@ -1719,18 +1719,18 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th frespa = 1.0; // check whether and how to compute respa corrections respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } r2inv = 1.0/rsq; - register double rn = r2inv*r2inv*r2inv; + double rn = r2inv*r2inv*r2inv; if (respa_flag) respa_lj = ni == 0 ? // correct for respa frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) : frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni]; if (ORDER6) { // long-range form if (!ndisptablebits || rsq <= tabinnerdispsq) { - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[jtype]; if (ni == 0) { forcelj = @@ -1738,7 +1738,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th if (EFLAG) evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2; } else { // correct for special - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); forcelj = f*(rn *= rn)*lj1i[jtype]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype]-respa_lj; if (EFLAG) @@ -1746,16 +1746,16 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th } } else { // table real space - register union_int_float_t disp_t; + union_int_float_t disp_t; disp_t.f = rsq; - register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; - register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; + const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; + double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k]; if (ni == 0) { forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]-respa_lj; if (EFLAG) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]; } else { // special case - register double f = special_lj[ni], t = rn*(1.0-f); + double f = special_lj[ni], t = rn*(1.0-f); forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]-respa_lj; if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype]; } @@ -1767,7 +1767,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]; } else { // correct for special - register double f = special_lj[ni]; + double f = special_lj[ni]; forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype])-respa_lj; if (EFLAG) evdwl = f*(rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]); @@ -1832,16 +1832,16 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th frespa = 1.0; // check whether and how to compute respa corrections respa_flag = rsq < cut_in_on_sq ? 1 : 0; if (respa_flag && (rsq > cut_in_off_sq)) { - register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; + double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; frespa = 1-rsw*rsw*(3.0-2.0*rsw); } r2inv = 1.0 / rsq; if (!CTABLE || rsq <= tabinnersq) { // series real space - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; if (respa_flag) // correct for respa respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; - register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); + double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); forcecoul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul; @@ -1855,13 +1855,13 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th } // table real space else { if (respa_flag) { - register double r = sqrt(rsq), s = qri*q[j]; + double r = sqrt(rsq), s = qri*q[j]; respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni]; } - register union_int_float_t t; + union_int_float_t t; t.f = rsq; - register const int k = (t.i & ncoulmask) >> ncoulshiftbits; - register double f = (t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j]; + const int k = (t.i & ncoulmask) >> ncoulshiftbits; + double f = (t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j]; if (ni == 0) { forcecoul = qiqj*(ftable[k]+f*dftable[k]); if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]); diff --git a/src/math_complex.h b/src/math_complex.h index e4d889c4e6fa438a5febe706a1041af9d85ec648..4cf25b6dacaa83cdccfd2c9c732607b1ca4ca84c 100644 --- a/src/math_complex.h +++ b/src/math_complex.h @@ -32,12 +32,12 @@ typedef struct complex { d.im = x.re*y.im+x.im*y.re; } #define C_RMULT(d, x, y) { \ - register complex t = x; \ + complex t = x; \ d.re = t.re*y.re-t.im*y.im; \ d.im = t.re*y.im+t.im*y.re; } #define C_CRMULT(d, x, y) { \ - register complex t = x; \ + complex t = x; \ d.re = t.re*y.re-t.im*y.im; \ d.im = -t.re*y.im-t.im*y.re; } @@ -62,7 +62,7 @@ typedef struct complex { d.im = y; } #define C_ANGLE(d, angle) { \ - register double a = angle; \ + double a = angle; \ d.re = cos(a); \ d.im = sin(a); } diff --git a/src/math_vector.h b/src/math_vector.h index c2227572729a96367f3ca35d1d11fd12c1391592..ff260b794d19a7ee4c599420e4a88ca278465e84 100644 --- a/src/math_vector.h +++ b/src/math_vector.h @@ -62,7 +62,7 @@ inline void vec_neg(vector &dest) { // -a dest[2] = -dest[2]; } inline void vec_norm(vector &dest) { // a/|a| - register double f = sqrt(vec_dot(dest, dest)); + double f = sqrt(vec_dot(dest, dest)); dest[0] /= f; dest[1] /= f; dest[2] /= f; } @@ -190,7 +190,7 @@ inline void form_subtr(shape &dest, form &src) { // m_a-m_b dest[3] -= src[3]; dest[4] -= src[4]; dest[5] -= src[5]; } inline int form_inv(form &m_inv, form &m) { // m^-1 - register double det = form_det(m); + double det = form_det(m); if (fzero(det)) return 0; m_inv[0] = (m[1]*m[2]-m[3]*m[3])/det; m_inv[1] = (m[0]*m[2]-m[4]*m[4])/det; @@ -345,7 +345,7 @@ inline void form4_unit(form4 &dest) { dest[0] = dest[1] = dest[2] = dest[3] = 1.0; } inline double form4_det(form4 &m) { - register double f = m[6]*m[7]-m[5]*m[8]; + double f = m[6]*m[7]-m[5]*m[8]; return m[0]*( m[1]*(m[2]*m[3]-m[4]*m[4])+ m[5]*(2.0*m[4]*m[7]-m[2]*m[5])-m[3]*m[7]*m[7])+f*f+ @@ -355,7 +355,7 @@ inline double form4_det(form4 &m) { m[9]*(m[4]*m[4]-m[2]*m[3])); } inline int form4_inv(form4 &m_inv, form4 &m) { - register double det = form4_det(m); + double det = form4_det(m); if (fzero(det)) return 0; m_inv[0] = (m[1]*(m[2]*m[3]-m[4]*m[4])+ m[5]*(2.0*m[4]*m[7]-m[2]*m[5])-m[3]*m[7]*m[7])/det; diff --git a/src/pack.h b/src/pack.h index 5db35117c55162ed2045ca37f1b2850a1c8922e3..066535f5c9fc576094ef9a059e090a2d10393286 100644 --- a/src/pack.h +++ b/src/pack.h @@ -55,8 +55,8 @@ struct pack_plan_3d { static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) { - register int in,out,fast,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + int in,out,fast,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -81,8 +81,8 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register int in,out,fast,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + int in,out,fast,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -107,8 +107,8 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register int in,out,fast,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + int in,out,fast,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -133,8 +133,8 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register int in,out,fast,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + int in,out,fast,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -162,8 +162,8 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register int in,out,iqty,instart,fast,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; + int in,out,iqty,instart,fast,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -192,8 +192,8 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register int in,out,fast,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane; + int in,out,fast,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -218,8 +218,8 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register int in,out,fast,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane; + int in,out,fast,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -246,8 +246,8 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register int in,out,iqty,instart,fast,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; + int in,out,iqty,instart,fast,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -283,9 +283,9 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -312,9 +312,9 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -341,9 +341,9 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -370,9 +370,9 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -401,9 +401,9 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*instart,*begin,*end; - register int iqty,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; + PACK_DATA *in,*out,*instart,*begin,*end; + int iqty,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -433,9 +433,9 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -461,9 +461,9 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -491,9 +491,9 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*instart,*begin,*end; - register int iqty,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; + PACK_DATA *in,*out,*instart,*begin,*end; + int iqty,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -532,9 +532,9 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out; - register int mid,slow,size; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane,upto; + PACK_DATA *in,*out; + int mid,slow,size; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane,upto; nfast = plan->nfast; nmid = plan->nmid; @@ -561,9 +561,9 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out; - register int mid,slow,size; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane,upto; + PACK_DATA *in,*out; + int mid,slow,size; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane,upto; nfast = plan->nfast; nmid = plan->nmid; @@ -590,9 +590,9 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -619,9 +619,9 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane; nfast = plan->nfast; nmid = plan->nmid; @@ -650,9 +650,9 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*instart,*begin,*end; - register int iqty,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; + PACK_DATA *in,*out,*instart,*begin,*end; + int iqty,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -682,9 +682,9 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -710,9 +710,9 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*begin,*end; - register int mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane; + PACK_DATA *in,*out,*begin,*end; + int mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -740,9 +740,9 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - register PACK_DATA *in,*out,*instart,*begin,*end; - register int iqty,mid,slow; - register int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; + PACK_DATA *in,*out,*instart,*begin,*end; + int iqty,mid,slow; + int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; nfast = plan->nfast; nmid = plan->nmid; diff --git a/src/pair.cpp b/src/pair.cpp index 3b839dff497808a033a97f9c551381b80658e267..73dbb9428e37939a7a407ad70d8b9ea516a8a133 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -563,7 +563,7 @@ void Pair::init_tables_disp(double cut_lj_global) rsq_lookup.i |= maskhi; } rsq = rsq_lookup.f; - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2); rdisptable[i] = rsq_lookup.f; @@ -609,7 +609,7 @@ void Pair::init_tables_disp(double cut_lj_global) if (rsq_lookup.f < (cut_lj_globalsq = cut_lj_global * cut_lj_global)) { rsq_lookup.f = cut_lj_globalsq; - register double x2 = g2*rsq, a2 = 1.0/x2; + double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2); f_tmp = g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq; e_tmp = g6*((a2+1.0)*a2+0.5)*x2;