<div><div>grompp -f md.mdp -c EcPCK_b4em.gro -p EcPCK.top -o EcPCK_md</div><div><br></div></div><div><div>Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#</div><div>checking input for internal consistency...</div><div>
calling /usr/bin/cpp...</div><div>In file included from /storage/sw/gmx/share/top/ffamber03.itp:20,</div><div> from EcPCK.top:11:</div><div>/storage/sw/gmx/share/top/ffamber03bon.itp:539:22: warning: ISO C requires whitespace after the macro name</div>
<div>/storage/sw/gmx/share/top/ffamber03bon.itp:541:22: warning: ISO C requires whitespace after the macro name</div><div>/storage/sw/gmx/share/top/ffamber03bon.itp:542:22: warning: ISO C requires whitespace after the macro name</div>
<div>/storage/sw/gmx/share/top/ffamber03bon.itp:545:21: warning: ISO C requires whitespace after the macro name</div><div>/storage/sw/gmx/share/top/ffamber03bon.itp:556:19: warning: ISO C requires whitespace after the macro name</div>
<div>processing topology...</div><div>Generated 2701 of the 2701 non-bonded parameter combinations</div><div>Generating 1-4 interactions: fudge = 0.5</div><div>Generated 2701 of the 2701 1-4 parameter combinations</div><div>
Cleaning up temporary file gromppsmKvpZ</div><div>-------------------------------------------------------</div><div>Program grompp, VERSION 3.3.1</div><div>Source code file: toppush.c, line: 1108</div><div><br></div><div>
Fatal error:</div><div>[ file "/storage/sw/gmx/share/top/spc.itp", line 41 ]:</div><div> Atom index (1) in settles out of bounds (1-0)</div><div>-------------------------------------------------------</div>
<div><br></div><div>"You Crashed Into the Swamps" (Silicon Graphics)</div><div><br></div></div>