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Attempted to resolve issues with switching from acctyp4 to acctyp3 in tep, fieldp since the changes in PR #3675, noting some changes with Intel OCL PR #3663

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Trung Nguyen
2023-07-08 00:50:19 -05:00
parent 146245e6ae
commit d6412dc97b
5 changed files with 46 additions and 37 deletions
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5
lib/gpu/lal_base_amoeba.cpp
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@ -420,6 +420,11 @@ void BaseAmoebaT::compute_udirect2b(int *host_amtype, int *host_amgroup, double
cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
atom->add_extra_data();
if (_max_tep_size>_max_fieldp_size) {
_max_fieldp_size = _max_tep_size;
_fieldp.resize(_max_fieldp_size*6);
}
*fieldp_ptr=_fieldp.host.begin();
// specify the correct cutoff and alpha values