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Fix crash in ReaxFF on GPUs

This commit is contained in:
Stan Moore 2018-07-12 20:22:38 -06:00
parent 6dfb74f23e
commit 16381a52b1
2 changed files with 6 additions and 5 deletions
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9
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -343,6 +343,7 @@ void PairReaxCKokkos<DeviceType>::init_md()
swa = control->nonb_low; swa = control->nonb_low;
swb = control->nonb_cut; swb = control->nonb_cut;
enobondsflag = control->enobondsflag;
if (fabs(swa) > 0.01 ) if (fabs(swa) > 0.01 )
error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff"); error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff");
@ -2272,12 +2273,12 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
int numbonds = d_bo_num[i]; int numbonds = d_bo_num[i];
e_lp = 0.0; e_lp = 0.0;
if (numbonds > 0 || control->enobondsflag) if (numbonds > 0 || enobondsflag)
e_lp = p_lp2 * d_Delta_lp[i] * inv_expvd2; e_lp = p_lp2 * d_Delta_lp[i] * inv_expvd2;
const F_FLOAT dElp = p_lp2 * inv_expvd2 + 75.0 * p_lp2 * d_Delta_lp[i] * expvd2 * inv_expvd2*inv_expvd2; const F_FLOAT dElp = p_lp2 * inv_expvd2 + 75.0 * p_lp2 * d_Delta_lp[i] * expvd2 * inv_expvd2*inv_expvd2;
const F_FLOAT CElp = dElp * d_dDelta_lp[i]; const F_FLOAT CElp = dElp * d_dDelta_lp[i];
if (numbonds > 0 || control->enobondsflag) if (numbonds > 0 || enobondsflag)
a_CdDelta[i] += CElp; a_CdDelta[i] += CElp;
if (eflag) ev.ereax[0] += e_lp; if (eflag) ev.ereax[0] += e_lp;
@ -2314,7 +2315,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
const F_FLOAT inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8); const F_FLOAT inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8);
e_un = 0; e_un = 0;
if (numbonds > 0 || control->enobondsflag) if (numbonds > 0 || enobondsflag)
e_un = -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8; e_un = -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8;
if (eflag) ev.ereax[2] += e_un; if (eflag) ev.ereax[2] += e_un;
@ -2334,7 +2335,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
// multibody forces // multibody forces
a_CdDelta[i] += CEover3; a_CdDelta[i] += CEover3;
if (numbonds > 0 || control->enobondsflag) if (numbonds > 0 || enobondsflag)
a_CdDelta[i] += CEunder3; a_CdDelta[i] += CEunder3;
const int j_start = d_bo_first[i]; const int j_start = d_bo_first[i];

2
src/KOKKOS/pair_reaxc_kokkos.h
View File

@ -427,7 +427,7 @@ class PairReaxCKokkos : public PairReaxC {
friend void pair_virial_fdotr_compute<PairReaxCKokkos>(PairReaxCKokkos*); friend void pair_virial_fdotr_compute<PairReaxCKokkos>(PairReaxCKokkos*);
int bocnt,hbcnt; int bocnt,hbcnt,enobondsflag;
typedef LR_lookup_table_kk<DeviceType> LR_lookup_table_kk_DT; typedef LR_lookup_table_kk<DeviceType> LR_lookup_table_kk_DT;