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(parent: d3ce9e7) | patch
Implemented fatal error for nstcalcenergy!=1 with shells.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Sun, 22 Jun 2014 20:30:51 +0000 (22:30 +0200)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Sun, 22 Jun 2014 20:30:51 +0000 (22:30 +0200)
commit34eddd6ea939ddd18266c28ead863a1d7c8077e7
tree1fad131a48fc3c315ba426e4436a461eb599762dtree | snapshot
parentd3ce9e70fb2f445eb2c37d66b910e3c2e48af661commit | diff
Implemented fatal error for nstcalcenergy!=1 with shells.

The combination of using shell particles with a value for
nstcalcenergy that is different from 1 leads to energies
not being communicated around on a parallel machine and hence
a meaningless shell relaxation procedure. This patch will just
bail out with a fatal error if the combination is detected.
Fixes #1376.

Change-Id: Ia54f1480b2358355438acb5de31dfa56b7f8d603
src/kernel/md.c diff | blob | history
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