From d53b882a5af41036f828ff816a29dda581609577 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 14 Oct 2019 19:28:20 -0700 Subject: [PATCH] Fixed vfull tally bug in KOKKOS --- src/KOKKOS/fix_langevin_kokkos.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index 426bcb49e3..8818d60a11 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -205,7 +205,7 @@ void FixLangevinKokkos::post_force(int vflag) } // reallocate flangevin if necessary - if (tallyflag) { + if (tallyflag || osflag) { if (nlocal > maxatom1) { memoryKK->destroy_kokkos(k_flangevin,flangevin); maxatom1 = atomKK->nmax; @@ -229,7 +229,7 @@ void FixLangevinKokkos::post_force(int vflag) FSUM s_fsum; if (tstyle == ATOM) if (gjfflag) - if (tallyflag) + if (tallyflag || osflag) if (tbiasflag == BIAS) if (rmass.data()) if (zeroflag) { @@ -300,7 +300,7 @@ void FixLangevinKokkos::post_force(int vflag) Kokkos::parallel_for(nlocal,post_functor); } else - if (tallyflag) + if (tallyflag || osflag) if (tbiasflag == BIAS) if (rmass.data()) if (zeroflag) { @@ -372,7 +372,7 @@ void FixLangevinKokkos::post_force(int vflag) } else if (gjfflag) - if (tallyflag) + if (tallyflag || osflag) if (tbiasflag == BIAS) if (rmass.data()) if (zeroflag) { @@ -443,7 +443,7 @@ void FixLangevinKokkos::post_force(int vflag) Kokkos::parallel_for(nlocal,post_functor); } else - if (tallyflag) + if (tallyflag || osflag) if (tbiasflag == BIAS) if (rmass.data()) if (zeroflag) { @@ -525,7 +525,7 @@ void FixLangevinKokkos::post_force(int vflag) // set modify flags for the views modified in post_force functor if (gjfflag) k_franprev.template modify(); if (gjfflag) k_lv.template modify(); - if (tallyflag) k_flangevin.template modify(); + if (tallyflag || osflag) k_flangevin.template modify(); // set total force to zero if (zeroflag) {