fix temperature initialization bug in KOKKOS nose-hoover code
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@ -88,6 +88,11 @@ void FixNHKokkos<DeviceType>::init()
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template<class DeviceType>
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void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
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{
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// tdof needed by compute_temp_target()
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t_current = temperature->compute_scalar();
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tdof = temperature->dof;
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// t_target is needed by NPH and NPT in compute_scalar()
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// If no thermostat or using fix nphug,
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// t_target must be defined by other means.
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@ -737,4 +742,3 @@ template class FixNHKokkos<LMPDeviceType>;
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template class FixNHKokkos<LMPHostType>;
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#endif
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}
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