Dear David,<br><br>while ERROR for dec+water complex test is clear, I do not know what to make of this one:<br><br><br>FAILED. Check files in acetonitrilRF<br><br>from /gmxtest/complex/acetonitrilRF/md.log:<br><br>Initializing LINear Constraint Solver<br>
number of constraints is 526<br> average number of constraints coupled to one constraint is 0.0<br><br> Rel. Constraint Deviation: Max between atoms RMS<br> Before LINCS 0.004201 766 767 0.001573<br>
After LINCS 0.000001 481 482 0.000000<br><br><br>Constraining the coordinates at t0-dt (step -1)<br> Rel. Constraint Deviation: Max between atoms RMS<br> Before LINCS 0.000121 796 797 0.000045<br>
After LINCS 0.000001 685 686 0.000000<br><br>Started mdrun on node 0 Thu Apr 3 14:52:16 2008<br>Initial temperature: 326.674 K<br>Configuring nonbonded kernels...<br>Testing AMD 3DNow support... not present.<br>
Testing ia32 SSE support... present.<br><br><br><br>-------------------------------------------------------<br>Program mdrun, VERSION 3.3.2<br>Source code file: network.c, line: 437<br><br>Routine should not have been called:<br>
gmx_sumi<br>-------------------------------------------------------<br><br>Please advise, thank you!<br>Nadia<br><br>