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Added changes to Atom and Device classes for allocation of extra fields and SBBITS15 and NEIGHMASK15

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This commit is contained in:
Trung Nguyen
2021-08-26 09:33:20 -05:00
parent db92844228
commit 91317b2879
5 changed files with 89 additions and 11 deletions
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11
lib/gpu/lal_device.cpp
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@ -424,7 +424,7 @@ template <class numtyp, class acctyp>
int DeviceT::init(Answer<numtyp,acctyp> &ans, const bool charge,
const bool rot, const int nlocal,
const int nall, const int maxspecial,
const bool vel) {
const bool vel, const int extra_fields) {
if (!_device_init)
return -1;
if (sizeof(acctyp)==sizeof(double) && gpu->double_precision()==false)
@ -453,7 +453,7 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const bool charge,
if (_init_count==0) {
// Initialize atom and nbor data
if (!atom.init(nall,charge,rot,*gpu,gpu_nbor,gpu_nbor>0 && maxspecial>0,vel))
if (!atom.init(nall,charge,rot,*gpu,gpu_nbor,gpu_nbor>0 && maxspecial>0,vel,extra_fields))
return -3;
_data_in_estimate++;
@ -463,6 +463,9 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const bool charge,
_data_in_estimate++;
if (vel)
_data_in_estimate++;
if (extra_fields>0)
_data_in_estimate++;
} else {
if (atom.charge()==false && charge)
_data_in_estimate++;
@ -470,7 +473,9 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const bool charge,
_data_in_estimate++;
if (atom.velocity()==false && vel)
_data_in_estimate++;
if (!atom.add_fields(charge,rot,gpu_nbor,gpu_nbor>0 && maxspecial,vel))
if (atom.using_extra()==false && extra_fields>0)
_data_in_estimate++;
if (!atom.add_fields(charge,rot,gpu_nbor,gpu_nbor>0 && maxspecial,vel,extra_fields))
return -3;
}