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

replace calls to pow() with faster functions for integer powers

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-07-25 09:17:37 -04:00
parent 6dc9664087
commit f736248efb
7 changed files with 39 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
src/AMOEBA/amoeba_hal.cpp
View File

@ -16,12 +16,17 @@
#include "atom.h"
#include "error.h"
#include "math_special.h"
#include "neigh_list.h"
#include <cmath>
using namespace LAMMPS_NS;
using MathSpecial::square;
using MathSpecial::cube;
using MathSpecial::powint;
enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
/* ----------------------------------------------------------------------
@ -114,14 +119,14 @@ void PairAmoeba::hal()
}
eps *= factor_hal;
rv7 = pow(rv,7.0);
rik6 = pow(rik2,3.0);
rv7 = powint(rv,7);
rik6 = cube(rik2);
rik7 = rik6 * rik;
rho = rik7 + ghal*rv7;
tau = (dhal+1.0) / (rik + dhal*rv);
tau7 = pow(tau,7.0);
tau7 = powint(tau,7);
dtau = tau / (dhal+1.0);
gtau = eps*tau7*rik6*(ghal+1.0)*pow(rv7/rho,2.0);
gtau = eps*tau7*rik6*(ghal+1.0)*square(rv7/rho);
e = eps*tau7*rv7*((ghal+1.0)*rv7/rho-2.0);
de = -7.0 * (dtau*e+gtau);

9
src/AMOEBA/amoeba_induce.cpp
View File

@ -22,6 +22,7 @@
#include "fft3d_wrap.h"
#include "fix_store.h"
#include "math_const.h"
#include "math_special.h"
#include "memory.h"
#include "my_page.h"
#include "neigh_list.h"
@ -32,6 +33,8 @@
using namespace LAMMPS_NS;
using namespace MathConst;
using MathSpecial::cube;
enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP}; // forward comm
enum{FIELD,ZRSD,TORQUE,UFLD}; // reverse comm
enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
@ -732,7 +735,7 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
damp = pdi * pdamp[jtype];
if (damp != 0.0) {
pgamma = MIN(pti,thole[jtype]);
damp = -pgamma * pow((r/damp),3.0);
damp = -pgamma * cube(r/damp);
if (damp > -50.0) {
expdamp = exp(damp);
scale3 *= 1.0 - expdamp;
@ -1332,7 +1335,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
}
} else {
pgamma = MIN(pti,thole[jtype]);
damp = pgamma * pow(r/damp,3.0);
damp = pgamma * cube(r/damp);
if (damp < 50.0) {
expdamp = exp(-damp);
scale3 = 1.0 - expdamp;
@ -1384,7 +1387,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
damp = pdi * pdamp[jtype];
if (damp != 0.0) {
pgamma = MIN(pti,thole[jtype]);
damp = pgamma * pow(r/damp,3.0);
damp = pgamma * cube(r/damp);
if (damp < 50.0) {
expdamp = exp(-damp);
scale3 = 1.0 - expdamp;

11
src/AMOEBA/amoeba_kspace.cpp
View File

@ -17,6 +17,7 @@
#include "atom.h"
#include "domain.h"
#include "math_const.h"
#include "math_special.h"
#include "memory.h"
#include <cmath>
@ -24,6 +25,8 @@
using namespace LAMMPS_NS;
using namespace MathConst;
using MathSpecial::powint;
#define ANINT(x) ((x)>0 ? floor((x)+0.5) : ceil((x)-0.5))
/* ----------------------------------------------------------------------
@ -173,13 +176,13 @@ void PairAmoeba::dftmod(double *bsmod, double *bsarray, int nfft, int order)
factor = MY_PI * k / nfft;
for (j = 1; j <= jcut; j++) {
arg = factor / (factor + MY_PI*j);
sum1 += pow(arg,order);
sum2 += pow(arg,order2);
sum1 += powint(arg,order);
sum2 += powint(arg,order2);
}
for (j = 1; j <= jcut; j++) {
arg = factor / (factor - MY_PI*j);
sum1 += pow(arg,order);
sum2 += pow(arg,order2);
sum1 += powint(arg,order);
sum2 += powint(arg,order2);
}
zeta = sum2 / sum1;
}

5
src/AMOEBA/amoeba_multipole.cpp
View File

@ -20,6 +20,7 @@
#include "domain.h"
#include "fft3d_wrap.h"
#include "math_const.h"
#include "math_special.h"
#include "memory.h"
#include "neigh_list.h"
@ -29,6 +30,8 @@
using namespace LAMMPS_NS;
using namespace MathConst;
using MathSpecial::square;
enum{FIELD,ZRSD,TORQUE,UFLD}; // reverse comm
enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
@ -670,7 +673,7 @@ void PairAmoeba::multipole_kspace()
nzlo = m_kspace->nzlo_fft;
nzhi = m_kspace->nzhi_fft;
pterm = pow((MY_PI/aewald),2.0);
pterm = square(MY_PI/aewald);
volterm = MY_PI * volbox;
n = 0;

10
src/AMOEBA/amoeba_polar.cpp
View File

@ -20,6 +20,7 @@
#include "domain.h"
#include "fft3d_wrap.h"
#include "math_const.h"
#include "math_special.h"
#include "memory.h"
#include "neigh_list.h"
@ -29,6 +30,9 @@
using namespace LAMMPS_NS;
using namespace MathConst;
using MathSpecial::square;
using MathSpecial::cube;
enum{FIELD,ZRSD,TORQUE,UFLD}; // reverse comm
enum{MUTUAL,OPT,TCG,DIRECT};
enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
@ -82,7 +86,7 @@ void PairAmoeba::polar()
// compute the Ewald self-energy torque and virial terms
term = (4.0/3.0) * felec * pow(aewald,3.0) / MY_PIS;
term = (4.0/3.0) * felec * cube(aewald) / MY_PIS;
for (i = 0; i < nlocal; i++) {
dix = rpole[i][1];
@ -454,7 +458,7 @@ void PairAmoeba::polar_real()
damp = pdi * pdamp[jtype];
if (damp != 0.0) {
pgamma = MIN(pti,thole[jtype]);
damp = pgamma * pow(r/damp,3.0);
damp = pgamma * cube(r/damp);
if (damp < 50.0) {
expdamp = exp(-damp);
sc3 = 1.0 - expdamp;
@ -1272,7 +1276,7 @@ void PairAmoeba::polar_kspace()
int nlocal = atom->nlocal;
double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
pterm = pow((MY_PI/aewald),2.0);
pterm = square(MY_PI/aewald);
volterm = MY_PI * volbox;
// initialize variables required for the scalar summation

2
src/AMOEBA/amoeba_repulsion.cpp
View File

@ -504,7 +504,7 @@ void PairAmoeba::damprep(double r, double r2, double rr1, double rr3,
dmpk24 = dmpk23 * dmpk2;
dmpk25 = dmpk24 * dmpk2;
term = dmpi22 - dmpk22;
pre = 8192.0 * dmpi23 * dmpk23 / pow(term,4.0);
pre = 8192.0 * dmpi23 * dmpk23 / (term*term*term*term);
tmp = 4.0 * dmpi2 * dmpk2 / term;
s = (dampi-tmp)*expk + (dampk+tmp)*expi;

7
src/AMOEBA/pair_amoeba.cpp
View File

@ -25,6 +25,7 @@
#include "force.h"
#include "gridcomm.h"
#include "group.h"
#include "math_special.h"
#include "memory.h"
#include "modify.h"
#include "my_page.h"
@ -40,6 +41,8 @@
using namespace LAMMPS_NS;
using MathSpecial::powint;
enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP,PVAL}; // forward comm
enum{FIELD,ZRSD,TORQUE,UFLD}; // reverse comm
enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
@ -1956,7 +1959,7 @@ void PairAmoeba::choose(int which)
// taper coeffs
double denom = pow(off-cut,5.0);
double denom = powint(off-cut,5);
c0 = off*off2 * (off2 - 5.0*off*cut + 10.0*cut2) / denom;
c1 = -30.0 * off2*cut2 / denom;
c2 = 30.0 * (off2*cut+off*cut2) / denom;
@ -2026,7 +2029,7 @@ void PairAmoeba::mix()
} else if (epsilon_rule == HHG) {
eij = 4.0 * (ei*ej) / ((sei+sej)*(sei+sej));
} else if (epsilon_rule == W_H) {
eij = 2.0 * (sei*sej) * pow(ri*rj,3.0) / (pow(ri,6.0) + pow(rj,6.0));
eij = 2.0 * (sei*sej) * powint(ri*rj,3) / (powint(ri,6) + powint(rj,6));
} else {
eij = sei * sej;
}