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<div class="moz-cite-prefix">Also, you are grepping for LJ_Comb, not
LJComb as Szilard suggested.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 25/04/2019 14.48, Szilárd Páll wrote:<br>
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<div dir="ltr" class="gmail_attr">On Thu, Apr 25, 2019
at 2:43 PM Mahmood Naderan <<a
href="mailto:nt_mahmood@yahoo.com"
moz-do-not-send="true">nt_mahmood@yahoo.com</a>>
wrote:<br>
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<div><span>> <span>Selection happens at
runtime, see
in nbnxn_cuda.cu:select_nbnxn_kernel().</span></span></div>
<div><span><span><br>
</span></span></div>
<div><span><span>Yes I see that.</span></span></div>
<div><span><span><br>
</span></span>
<div><br>
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<span><span></span></span></div>
<div><span><br>
</span></div>
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<div><span>> Try "git grep LJComb".</span></div>
<div><span><br>
</span></div>
<div><span>I am trying to find that in 2018.2
release that I have currently.</span></div>
<div><span><br>
</span></div>
<div><span><span><a class="moz-txt-link-abbreviated" href="mailto:mahmood@mpc:/opt/gromacs-2018.2/src/gromacs/mdlib/nbnxn_cuda$">mahmood@mpc:/opt/gromacs-2018.2/src/gromacs/mdlib/nbnxn_cuda$</a>
grep -i LJ_Comb nbnxn_cuda_kernel.cuh<br>
#if defined LJ_COMB_GEOM || defined
LJ_COMB_LB<br>
#define LJ_COMB<br>
#ifndef LJ_COMB<br>
const float2 *lj_comb =
atdat.lj_comb;<br>
#ifndef LJ_COMB<br>
#if !defined LJ_COMB_LB || defined
CALC_ENERGIES<br>
#ifdef LJ_COMB_LB<br>
#ifndef LJ_COMB<br>
#ifndef LJ_COMB<br>
ljcpib[tidxj * c_clSize + tidxi] =
lj_comb[ai];<br>
#ifndef LJ_COMB<br>
ljcp_j = lj_comb[aj];<br>
#ifndef LJ_COMB<br>
#ifdef LJ_COMB_GEOM<br>
#endif /*
LJ_COMB_GEOM */<br>
#endif /* LJ_COMB
*/<br>
#if !defined LJ_COMB_LB || defined
CALC_ENERGIES<br>
#else /*
!LJ_COMB_LB || CALC_ENERGIES */<br>
#endif /*
!LJ_COMB_LB || CALC_ENERGIES */<br>
#undef LJ_COMB<br>
<a class="moz-txt-link-abbreviated" href="mailto:mahmood@mpc:/opt/gromacs-2018.2/src/gromacs/mdlib/nbnxn_cuda$">mahmood@mpc:/opt/gromacs-2018.2/src/gromacs/mdlib/nbnxn_cuda$</a> grep -i
LJComb nbnxn_cuda_kernel.cuh<br>
</span></span>
<div><span><span><a class="moz-txt-link-abbreviated" href="mailto:mahmood@mpc:/opt/gromacs-2018.2/src/gromacs/mdlib/nbnxn_cuda$">mahmood@mpc:/opt/gromacs-2018.2/src/gromacs/mdlib/nbnxn_cuda$</a></span></span></div>
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<div>As suggested before, grep the source repo, not that
one file; or grep the right file -- the one I
recommended looking at in my previous email
(src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh).</div>
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<div>I expect that <span><span><span>VdwLJCombLB_F</span></span></span>
means that the statements that must be
executed in <span>nbnxn_cuda_kernel.cuh,
are those that are used in defined macros.</span></div>
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<div>Correct. In fact the "VdwLJCombLB" kenrnels will
not even have e.g. VdwLJFsw (i.e. LJ force switch)
code included in them.</div>
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<div>
<div><span><br>
</span></div>
<div><span>For example, since I see Vdw, the
following code must be executed</span></div>
<div><span><br>
</span></div>
<div><span><span>#ifdef VDW_CUTOFF_CHECK<br>
/*
Separate VDW cut-off check to enable
twin-range cut-offs<br>
* (rvdw
< rcoulomb <= rlist)<br>
*/<br>
vdw_in_range = (r2 < rvdw_sq) ? 1.0f
: 0.0f;<br>
F_invr *= vdw_in_range;<br>
<br>
</span></span>
<div><br>
</div>
<div><br>
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<div>Also, since LJCombLB is seen, the
following code must be executed<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><span>#else
/* !LJ_COMB_LB || CALC_ENERGIES */<br>
float
sig_r = sigma*inv_r;<br>
float
sig_r2 = sig_r*sig_r;<br>
float
sig_r6 = sig_r2*sig_r2*sig_r2;<br>
</span></div>
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<div>And so on...</div>
<div><br>
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<div>Please let me know if I still haven't
understand that.</div>
<br>
<div><br>
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<div><br>
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<div
class="gmail-m_-7076311669053638246ydp470688b9signature">Regards,<br>
Mahmood</div>
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