diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 7ff067dcac..ad671de5b3 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -890,7 +890,7 @@ void PairKIM::set_argument_pointers() KIM_SUPPORT_STATUS_notSupported)) { if (KIM_SupportStatus_Equal(kim_model_support_for_energy, KIM_SUPPORT_STATUS_required) - || (eflag_global == 1)) { + || (eflag_global != 0)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,&(eng_vdwl)); @@ -905,7 +905,7 @@ void PairKIM::set_argument_pointers() // Set KIM pointer appropriately for particalEnergy if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, KIM_SUPPORT_STATUS_required) - && (eflag_atom != 1)) { + && (eflag_atom == 0)) { // reallocate per-atom energy array if necessary if (atom->nmax > maxeatom) { maxeatom = atom->nmax; @@ -916,13 +916,13 @@ void PairKIM::set_argument_pointers() if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, KIM_SUPPORT_STATUS_optional) - && (eflag_atom != 1)) { + && (eflag_atom == 0)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, static_cast(nullptr)); } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy, - KIM_SUPPORT_STATUS_notSupported)) { + KIM_SUPPORT_STATUS_notSupported)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, eatom); } @@ -940,9 +940,9 @@ void PairKIM::set_argument_pointers() } // Set KIM pointer appropriately for particleVirial - if ((vflag_atom == 0) && - KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_required)) { + if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_required) + && (vflag_atom == 0)) { // reallocate per-atom virial array if necessary if (atom->nmax > maxvatom) { maxvatom = atom->nmax; @@ -951,9 +951,9 @@ void PairKIM::set_argument_pointers() } } - if ((vflag_atom == 0) && - KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_optional)) { + if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_optional) + && (vflag_atom == 0)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial,