new SNAP potential for W
This commit is contained in:
Steve Plimpton
@ -29,54 +29,74 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
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// only one is set to 1
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pair = 1;
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fix = compute = command = 0;
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fix = compute = command = neigh = 0;
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// kind of list: default is half neighbor list
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// only one is set to 1
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half = 1;
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full = 0;
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gran = granhistory = 0;
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// attribute flags, mutiple can be set to 1
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// default is every reneighboring, not occasional
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// default is use newton_pair setting in force
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// default is no neighbors of ghosts
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// default is use cutoffs, not size of particles
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// default is no additional neighbor history info
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// default is no one-sided sphere/surface interactions (when size = 1)
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// default is neighbors of atoms, not bonds
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// default is no multilevel rRESPA neighbors
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// default is no OpenMP multi-threaded neighbor list build
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// default is no Intel-specific neighbor list build
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// default is no Kokkos neighbor list build
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// default is no Shardlow Splitting Algorithm (SSA) neighbor list build
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// default is no storage of auxiliary floating point values
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occasional = 0;
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newton = 0;
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ghost = 0;
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size = 0;
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history = 0;
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granonesided = 0;
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respainner = respamiddle = respaouter = 0;
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half_from_full = 0;
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full_cluster = 0;
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bond = 0;
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omp = 0;
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intel = 0;
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kokkos_host = kokkos_device = 0;
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ssa = 0;
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cut = 0;
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cutoff = 0.0;
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dnum = 0;
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// skip info, default is no skipping
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skip = 0;
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iskip = NULL;
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ijskip = NULL;
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// only set when command = 1;
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command_style = NULL;
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// combination of settings, mutiple can be set to 1
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// default is every reneighboring, not occasional
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// default is use newton_pair setting in force
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// default is no size history (when gran = 1)
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// default is no one-sided sphere/surface interactions (when gran = 1)
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// default is no auxiliary floating point values
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// default is no neighbors of ghosts
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// default is no multi-threaded neighbor list build
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// default is no Kokkos neighbor list build
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// default is no Shardlow Splitting Algorithm (SSA) neighbor list build
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// default is neighbors of atoms, not bonds
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// info set by Neighbor class when morphing original requests
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occasional = 0;
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newton = 0;
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granonesided = 0;
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dnum = 0;
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ghost = 0;
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omp = 0;
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intel = 0;
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kokkos_host = kokkos_device = 0;
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ssa = 0;
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bond = 0;
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// copy/skip/derive info, default is no copy or skip
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// none or only one option is set
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copy = 0;
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skip = 0;
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iskip = NULL;
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ijskip = NULL;
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skiplist = -1;
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off2on = 0;
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otherlist = -1;
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copy = 0;
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copylist = -1;
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halffull = 0;
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halffulllist = -1;
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history_partner = 0;
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historylist = -1;
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respaouterlist = -1;
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respamiddlelist = -1;
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respainnerlist = -1;
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unique = 0;
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// internal settings
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index_bin = index_stencil = index_pair = -1;
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}
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/* ---------------------------------------------------------------------- */
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@ -87,22 +107,10 @@ NeighRequest::~NeighRequest()
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memory->destroy(ijskip);
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}
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/* ----------------------------------------------------------------------
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archive request params that Neighbor may change after call to identical()
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------------------------------------------------------------------------- */
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void NeighRequest::archive()
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{
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half_original = half;
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half_from_full_original = half_from_full;
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copy_original = copy;
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otherlist_original = otherlist;
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}
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/* ----------------------------------------------------------------------
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compare this request to other request
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identical means all params set by requestor are the same
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compare to original values in other if Neighbor may have changed them
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identical means requestor identity and all params it sets are the same
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do not check other params that Neighbor can change after requests are made
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return 1 if identical, 0 if not
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------------------------------------------------------------------------- */
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@ -110,136 +118,135 @@ int NeighRequest::identical(NeighRequest *other)
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{
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int same = 1;
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// set same = 0 if old list was never processed
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// use of requestor_instance and instance counter
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// prevents an old fix from being unfix/refix in same memory location
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// and appearing to be old, when it is really new
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// only needed for classes with persistent neigh lists: Fix, Compute, Pair
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// check for match of requestor_instance and instance counter
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// prevents an old fix from being unfix/refix in same memory location
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// stored in requestor, and thus appearing old, when really new
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// only needed for classes with persistent neigh lists: Pair, Fix, Compute
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if (requestor != other->requestor) same = 0;
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if (requestor_instance != other->requestor_instance) same = 0;
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if (id != other->id) same = 0;
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// only compare settings made by requestors
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// not settings made later by Neighbor class
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if (pair != other->pair) same = 0;
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if (fix != other->fix) same = 0;
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if (compute != other->compute) same = 0;
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if (command != other->command) same = 0;
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if (half != other->half_original) same = 0;
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if (full != other->full) same = 0;
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if (gran != other->gran) same = 0;
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if (respainner != other->respainner) same = 0;
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if (respamiddle != other->respamiddle) same = 0;
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if (respaouter != other->respaouter) same = 0;
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if (half_from_full != other->half_from_full_original) same = 0;
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if (newton != other->newton) same = 0;
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if (occasional != other->occasional) same = 0;
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if (granhistory != other->granhistory) same = 0;
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if (granonesided != other->granonesided) same = 0;
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if (dnum != other->dnum) same = 0;
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if (ghost != other->ghost) same = 0;
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if (omp != other->omp) same = 0;
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if (intel != other->intel) same = 0;
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if (kokkos_host != other->kokkos_host) same = 0;
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if (kokkos_device != other->kokkos_device) same = 0;
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if (ssa != other->ssa) same = 0;
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if (bond != other->bond) same = 0;
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if (copy != other->copy_original) same = 0;
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if (same_skip(other) == 0) same = 0;
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if (otherlist != other->otherlist_original) same = 0;
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return same;
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}
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/* ----------------------------------------------------------------------
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compare kind of this request to other request
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return 1 if same, 0 if different
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------------------------------------------------------------------------- */
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int NeighRequest::same_kind(NeighRequest *other)
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{
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int same = 1;
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// class caller will be same (pair), b/c called by pair hybrid styles
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// kind must be the the same
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if (neigh != other->neigh) same = 0;
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if (half != other->half) same = 0;
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if (full != other->full) same = 0;
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if (gran != other->gran) same = 0;
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if (granhistory != other->granhistory) same = 0;
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if (occasional != other->occasional) same = 0;
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if (newton != other->newton) same = 0;
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if (ghost != other->ghost) same = 0;
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if (size != other->size) same = 0;
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if (history != other->history) same = 0;
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if (granonesided != other->granonesided) same = 0;
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if (respainner != other->respainner) same = 0;
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if (respamiddle != other->respamiddle) same = 0;
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if (respaouter != other->respaouter) same = 0;
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if (half_from_full != other->half_from_full) same = 0;
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// settings that must be the same
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// other settings do not need to be the same (e.g. granonesided)
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if (newton != other->newton) same = 0;
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if (ghost != other->ghost) same = 0;
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if (bond != other->bond) same = 0;
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if (omp != other->omp) same = 0;
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if (intel != other->intel) same = 0;
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if (kokkos_host != other->kokkos_host) same = 0;
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if (kokkos_device != other->kokkos_device) same = 0;
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if (ssa != other->ssa) same = 0;
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if (bond != other->bond) same = 0;
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if (copy != other->copy) same = 0;
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if (cutoff != other->cutoff) same = 0;
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// copy/skip/derive info does not need to be the same
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if (dnum != other->dnum) same = 0;
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if (skip != other->skip) same = 0;
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if (skip) same = same_skip(other);
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return same;
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}
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/* ----------------------------------------------------------------------
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compare skip attributes of this request to other request
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return 1 if same, 0 if different
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compare same info for two requests that have skip = 1
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return 1 if identical, 0 if not
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------------------------------------------------------------------------- */
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int NeighRequest::same_skip(NeighRequest *other)
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{
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int i,j;
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int ntypes = atom->ntypes;
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int same = 1;
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if (skip != other->skip) same = 0;
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if (skip && other->skip) {
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int ntypes = atom->ntypes;
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for (i = 1; i <= ntypes; i++)
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if (iskip[i] != other->iskip[i]) same = 0;
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for (i = 1; i <= ntypes; i++)
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for (j = 1; j <= ntypes; j++)
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if (ijskip[i][j] != other->ijskip[i][j]) same = 0;
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}
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for (i = 1; i <= ntypes; i++)
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if (iskip[i] != other->iskip[i]) same = 0;
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for (i = 1; i <= ntypes; i++)
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for (j = 1; j <= ntypes; j++)
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if (ijskip[i][j] != other->ijskip[i][j]) same = 0;
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return same;
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}
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/* ----------------------------------------------------------------------
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set kind and optional values in this request to those of other request
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not copy/skip/derive values since this may be non-skip parent of child
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set params in this request to those of other request
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copy same fields that are checked in identical()
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purpose is to allow comparison of new requests to old requests
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skipflag = 1 to copy skip vector/array
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------------------------------------------------------------------------- */
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void NeighRequest::copy_request(NeighRequest *other)
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void NeighRequest::copy_request(NeighRequest *other, int skipflag)
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{
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requestor = other->requestor;
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requestor_instance = other->requestor_instance;
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id = other->id;
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pair = other->pair;
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fix = other->fix;
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compute = other->compute;
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command = other->command;
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half = other->half;
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full = other->full;
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gran = other->gran;
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granhistory = other->granhistory;
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occasional = other->occasional;
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newton = other->newton;
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ghost = other->ghost;
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size = other->size;
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history = other->history;
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granonesided = other->granonesided;
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respainner = other->respainner;
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respamiddle = other->respamiddle;
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respaouter = other->respaouter;
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half_from_full = other->half_from_full;
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newton = other->newton;
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granonesided = other->granonesided;
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dnum = other->dnum;
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ghost = other->ghost;
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bond = other->bond;
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omp = other->omp;
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intel = other->intel;
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kokkos_host = other->kokkos_host;
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kokkos_device = other->kokkos_device;
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ssa = other->ssa;
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bond = other->bond;
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cut = other->cut;
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cutoff = other->cutoff;
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dnum = other->dnum;
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iskip = other->iskip;
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iskip = NULL;
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ijskip = NULL;
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if (!skipflag) return;
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int i,j;
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int ntypes = atom->ntypes;
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if (other->iskip) {
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iskip = new int[ntypes+1];
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for (i = 1; i <= ntypes; i++)
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iskip[i] = other->iskip[i];
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}
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if (other->ijskip) {
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memory->create(ijskip,ntypes+1,ntypes+1,"neigh_request:ijskip");
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for (i = 1; i <= ntypes; i++)
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for (j = 1; j <= ntypes; j++)
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ijskip[i][j] = other->ijskip[i][j];
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}
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}
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