Andrew DeYoung wrote:
Hi,
I seem to remember reading somewhere that the classical Ewald algorithm is
compatible with particle decomposition runs, but I can't seem to find this
statement in the manual. Also, when I try running an NVT simulation with
either -pd or -dd, I get the following message:
"The integration or electrostatics algorithm doesn't support parallel runs.
Not starting any threads."
Can you please confirm that the classical Ewald algorithm is not implemented
in parallel? And that I'm imagining things thinking that classical Ewald
was compatible with particle decomposition?
Per the code in src/kernel/runner.c:
if (nthreads != 1 &&
( inputrec->eI == eiLBFGS ||
inputrec->coulombtype == eelEWALD ) )
{
fprintf(stderr,"\nThe integration or electrostatics algorithm doesn't
support parallel runs. Not starting any threads.\n");
nthreads = 1;
}
Thus the L-BFGS minimization algorithm and the Ewald electrostatics algorithms
can only be run in serial, as the error message states.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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