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Fixed vfull tally bug in KOKKOS

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This commit is contained in:
charlie sievers
2019-10-14 19:28:20 -07:00
parent 623e8078e3
commit d53b882a5a
1 changed files with 6 additions and 6 deletions
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12
src/KOKKOS/fix_langevin_kokkos.cpp
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@ -205,7 +205,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
} }
// reallocate flangevin if necessary // reallocate flangevin if necessary
if (tallyflag) { if (tallyflag || osflag) {
if (nlocal > maxatom1) { if (nlocal > maxatom1) {
memoryKK->destroy_kokkos(k_flangevin,flangevin); memoryKK->destroy_kokkos(k_flangevin,flangevin);
maxatom1 = atomKK->nmax; maxatom1 = atomKK->nmax;
@ -229,7 +229,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
FSUM s_fsum; FSUM s_fsum;
if (tstyle == ATOM) if (tstyle == ATOM)
if (gjfflag) if (gjfflag)
if (tallyflag) if (tallyflag || osflag)
if (tbiasflag == BIAS) if (tbiasflag == BIAS)
if (rmass.data()) if (rmass.data())
if (zeroflag) { if (zeroflag) {
@ -300,7 +300,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor); Kokkos::parallel_for(nlocal,post_functor);
} }
else else
if (tallyflag) if (tallyflag || osflag)
if (tbiasflag == BIAS) if (tbiasflag == BIAS)
if (rmass.data()) if (rmass.data())
if (zeroflag) { if (zeroflag) {
@ -372,7 +372,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
} }
else else
if (gjfflag) if (gjfflag)
if (tallyflag) if (tallyflag || osflag)
if (tbiasflag == BIAS) if (tbiasflag == BIAS)
if (rmass.data()) if (rmass.data())
if (zeroflag) { if (zeroflag) {
@ -443,7 +443,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor); Kokkos::parallel_for(nlocal,post_functor);
} }
else else
if (tallyflag) if (tallyflag || osflag)
if (tbiasflag == BIAS) if (tbiasflag == BIAS)
if (rmass.data()) if (rmass.data())
if (zeroflag) { if (zeroflag) {
@ -525,7 +525,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
// set modify flags for the views modified in post_force functor // set modify flags for the views modified in post_force functor
if (gjfflag) k_franprev.template modify<DeviceType>(); if (gjfflag) k_franprev.template modify<DeviceType>();
if (gjfflag) k_lv.template modify<DeviceType>(); if (gjfflag) k_lv.template modify<DeviceType>();
if (tallyflag) k_flangevin.template modify<DeviceType>(); if (tallyflag || osflag) k_flangevin.template modify<DeviceType>();
// set total force to zero // set total force to zero
if (zeroflag) { if (zeroflag) {