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Adding support to reducing number of mat lib. calls (-DHIP_OPT_USE_LESS_MATH)

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Change-Id: I44d140cf1b9421ccb3277b0592d3100b76c6eae9
This commit is contained in:
Nick Curtis
2020-10-01 15:56:49 -05:00
committed by Nicholas Curtis
parent 5b8e138d0f
commit 51b3cb640f
1 changed files with 54 additions and 3 deletions
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57
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -33,7 +33,6 @@
#include <cmath>
#define TEAMSIZE 128
/* ---------------------------------------------------------------------- */
@ -1151,20 +1150,43 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeLJCoulomb<NEIGHFLAG,
const F_FLOAT r_vdw = paramstwbp(itype,jtype).r_vdw;
const F_FLOAT epsilon = paramstwbp(itype,jtype).epsilon;
// shielding
if (vdwflag == 1 || vdwflag == 3) {
#ifdef HIP_OPT_USE_LESS_MATH
F_FLOAT tmp_var;
tmp_var = pow(rij,gp[28]-2.0);
powr_vdw = tmp_var*rij*rij;
powgi_vdw = pow(1.0/gamma_w,gp[28]);
dfn13 = pow(powr_vdw+powgi_vdw,1.0/gp[28]-1.0);
fn13 = dfn13*(powr_vdw+powgi_vdw);
dfn13 = dfn13*tmp_var;
exp2 = exp(0.5*alpha*(1.0-fn13/r_vdw));
exp1 = exp2*exp2;
#else
powr_vdw = pow(rij,gp[28]);
powgi_vdw = pow(1.0/gamma_w,gp[28]);
fn13 = pow(powr_vdw+powgi_vdw,1.0/gp[28]);
exp1 = exp(alpha*(1.0-fn13/r_vdw));
exp2 = exp(0.5*alpha*(1.0-fn13/r_vdw));
dfn13 = pow(powr_vdw+powgi_vdw,1.0/gp[28]-1.0)*pow(rij,gp[28]-2.0);
#endif
etmp = epsilon*(exp1-2.0*exp2);
evdwl = Tap*etmp;
fvdwl = dTap*etmp-Tap*epsilon*(alpha/r_vdw)*(exp1-exp2)*dfn13;
} else {
#ifdef HIP_OPT_USE_LESS_MATH
exp2 = exp(0.5*alpha*(1.0-rij/r_vdw));
exp1 = exp2*exp2;
#else
exp1 = exp(alpha*(1.0-rij/r_vdw));
exp2 = exp(0.5*alpha*(1.0-rij/r_vdw));
#endif
etmp = epsilon*(exp1-2.0*exp2);
evdwl = Tap*etmp;
fvdwl = dTap*etmp-Tap*epsilon*(alpha/r_vdw)*(exp1-exp2)*rij;
@ -1201,10 +1223,10 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeLJCoulomb<NEIGHFLAG,
const F_FLOAT ftotal = fvdwl + fcoul;
fxtmp += delx*ftotal;
fytmp += dely*ftotal;
fztmp += delz*ftotal;
a_f(j,0) -= delx*ftotal;
fytmp += dely*ftotal;
a_f(j,1) -= dely*ftotal;
fztmp += delz*ftotal;
a_f(j,2) -= delz*ftotal;
if (eflag) ev.evdwl += evdwl;
@ -2267,17 +2289,30 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV
SBO2 = 0.0;
CSBO2 = 0.0;
} else if (SBO > 0.0 && SBO <= 1.0) {
#ifdef HIP_OPT_USE_LESS_MATH
CSBO2 = pow( SBO, p_val9 - 1.0 );
SBO2 = CSBO2*SBO;
CSBO2 = p_val9 * CSBO2;
#else
SBO2 = pow( SBO, p_val9 );
CSBO2 = p_val9 * pow( SBO, p_val9 - 1.0 );
#endif
} else if (SBO > 1.0 && SBO < 2.0) {
#ifdef HIP_OPT_USE_LESS_MATH
CSBO2 = pow( 2.0 - SBO, p_val9 - 1.0 );
SBO2 = 2.0 - CSBO2*(2.0 - SBO);
CSBO2 = p_val9 * CSBO2;
#else
SBO2 = 2.0 - pow( 2.0-SBO, p_val9 );
CSBO2 = p_val9 * pow( 2.0 - SBO, p_val9 - 1.0 );
#endif
} else {
SBO2 = 2.0;
CSBO2 = 0.0;
}
expval6 = exp( p_val6 * d_Delta_boc[i] );
F_FLOAT CdDelta_i = 0.0;
F_FLOAT fitmp[3],fjtmp[3];
for (int j = 0; j < 3; j++) fitmp[j] = 0.0;
@ -2352,12 +2387,28 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV
p_val7 = paramsthbp(jtype,itype,ktype).p_val7;
theta_00 = paramsthbp(jtype,itype,ktype).theta_00;
#ifdef HIP_OPT_USE_LESS_MATH
F_FLOAT tmp_var;
tmp_var = pow( BOA_ij, p_val4 - 1.0 );
exp3ij = exp( -p_val3 * tmp_var * BOA_ij);
f7_ij = 1.0 - exp3ij;
Cf7ij = p_val3 * p_val4 * tmp_var * exp3ij;
tmp_var = pow( BOA_ik, p_val4 - 1.0 );
exp3jk = exp( -p_val3 * tmp_var * BOA_ik);
f7_jk = 1.0 - exp3jk;
Cf7jk = p_val3 * p_val4 * tmp_var * exp3jk;
#else
exp3ij = exp( -p_val3 * pow( BOA_ij, p_val4 ) );
f7_ij = 1.0 - exp3ij;
Cf7ij = p_val3 * p_val4 * pow( BOA_ij, p_val4 - 1.0 ) * exp3ij;
exp3jk = exp( -p_val3 * pow( BOA_ik, p_val4 ) );
f7_jk = 1.0 - exp3jk;
Cf7jk = p_val3 * p_val4 * pow( BOA_ik, p_val4 - 1.0 ) * exp3jk;
#endif
expval7 = exp( -p_val7 * d_Delta_boc[i] );
trm8 = 1.0 + expval6 + expval7;
f8_Dj = p_val5 - ( (p_val5 - 1.0) * (2.0 + expval6) / trm8 );