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Fix memory issue and leftover debugging

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This commit is contained in:
Stan Gerald Moore
2022-04-07 10:02:58 -06:00
parent e4f62cae9a
commit 4f67f586d0
5 changed files with 12 additions and 12 deletions
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3
src/KOKKOS/pair_dpd_ext_kokkos.cpp
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@ -111,7 +111,7 @@ void PairDPDExtKokkos<DeviceType>::compute(int eflagin, int vflagin)
eflag = eflagin; vflag = vflagin; eflag = eflagin; vflag = vflagin;
if (neighflag == FULL) no_virial_fdotr_compute = 1; if (neighflag == FULL) no_virial_fdotr_compute = 1;
ev_init(eflag,vflag); ev_init(eflag,vflag,0);
if (eflag_atom) { if (eflag_atom) {
memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
@ -307,6 +307,7 @@ void PairDPDExtKokkos<DeviceType>::operator() (TagDPDExtKokkos<NEIGHFLAG,NEWTON_
randnumx = rand_gen.normal(); randnumx = rand_gen.normal();
randnumy = rand_gen.normal(); randnumy = rand_gen.normal();
randnumz = rand_gen.normal(); randnumz = rand_gen.normal();
// conservative force // conservative force
fpair = params(itype,jtype).a0*wd; fpair = params(itype,jtype).a0*wd;

10
src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp
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@ -111,7 +111,7 @@ void PairDPDExtTstatKokkos<DeviceType>::compute(int eflagin, int vflagin)
eflag = eflagin; vflag = vflagin; eflag = eflagin; vflag = vflagin;
if (neighflag == FULL) no_virial_fdotr_compute = 1; if (neighflag == FULL) no_virial_fdotr_compute = 1;
ev_init(eflag,vflag); ev_init(eflag,vflag,0);
// adjust sigma if target T is changing // adjust sigma if target T is changing
if (t_start != t_stop) { if (t_start != t_stop) {
@ -317,10 +317,10 @@ void PairDPDExtTstatKokkos<DeviceType>::operator() (TagDPDExtTstatKokkos<NEIGHFL
wdPar = pow(wd,params(itype,jtype).ws); wdPar = pow(wd,params(itype,jtype).ws);
wdPerp = pow(wd,params(itype,jtype).wsT); wdPerp = pow(wd,params(itype,jtype).wsT);
randnum = 0.1;//rand_gen.normal(); randnum = rand_gen.normal();
randnumx = 0.1;//rand_gen.normal(); randnumx = rand_gen.normal();
randnumy = 0.1;//rand_gen.normal(); randnumy = rand_gen.normal();
randnumz = 0.1;//rand_gen.normal(); randnumz = rand_gen.normal();
// drag force - parallel // drag force - parallel
fpair = -params(itype,jtype).gamma*wdPar*wdPar*dot*rinv; fpair = -params(itype,jtype).gamma*wdPar*wdPar*dot*rinv;

4
src/KOKKOS/pair_dpd_kokkos.cpp
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@ -111,7 +111,7 @@ void PairDPDKokkos<DeviceType>::compute(int eflagin, int vflagin)
eflag = eflagin; vflag = vflagin; eflag = eflagin; vflag = vflagin;
if (neighflag == FULL) no_virial_fdotr_compute = 1; if (neighflag == FULL) no_virial_fdotr_compute = 1;
ev_init(eflag,vflag); ev_init(eflag,vflag,0);
if (eflag_atom) { if (eflag_atom) {
memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
@ -288,7 +288,7 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,NEWTON_PAIR,E
wd = 1.0 - r/params(itype,jtype).cut; wd = 1.0 - r/params(itype,jtype).cut;
randnum = rand_gen.normal(); randnum = rand_gen.normal();
// conservative force // conservative force
fpair = params(itype,jtype).a0*wd; fpair = params(itype,jtype).a0*wd;

5
src/KOKKOS/pair_dpd_tstat_kokkos.cpp
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@ -111,7 +111,7 @@ void PairDPDTstatKokkos<DeviceType>::compute(int eflagin, int vflagin)
eflag = eflagin; vflag = vflagin; eflag = eflagin; vflag = vflagin;
if (neighflag == FULL) no_virial_fdotr_compute = 1; if (neighflag == FULL) no_virial_fdotr_compute = 1;
ev_init(eflag,vflag); ev_init(eflag,vflag,0);
// adjust sigma if target T is changing // adjust sigma if target T is changing
if (t_start != t_stop) { if (t_start != t_stop) {
@ -300,8 +300,7 @@ void PairDPDTstatKokkos<DeviceType>::operator() (TagDPDTstatKokkos<NEIGHFLAG,NEW
wd = 1.0 - r/params(itype,jtype).cut; wd = 1.0 - r/params(itype,jtype).cut;
randnum = rand_gen.normal(); randnum = rand_gen.normal();
// drag force - parallel // drag force - parallel
fpair = -params(itype,jtype).gamma*wd*wd*dot*rinv; fpair = -params(itype,jtype).gamma*wd*wd*dot*rinv;

2
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -694,7 +694,7 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
eflag = eflag_in; eflag = eflag_in;
vflag = vflag_in; vflag = vflag_in;
ev_init(eflag,vflag); ev_init(eflag,vflag,0);
atomKK->sync(execution_space,datamask_read); atomKK->sync(execution_space,datamask_read);
k_params_sing.template sync<DeviceType>(); k_params_sing.template sync<DeviceType>();