| 5:05:41 AM PST - Fri, Nov 17th 2017 |
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To restart your trajectory, you just need to have your restart file (*.qmdrst) in the working directory. The code checks for the presence of that file, and if it exists, it uses the information in the file to initialize the calculation as far as atomic positions, atomic velocities, and current step number are concerned.
So, for example, if you want to extend a trajectory, you just need to change the nstep_nucl value in the input file to the desired total number of steps and rerun the calculation (you can also modify your input to have it reread the last set of molecular orbitals generated to use as the initial guess, but this is not required).
Unfortunately, with NWChem v6.6, the QMD code does not actually look in the input file for atomic velocities (that was an oversight on my part), so the method you tried would not work. However, v6.8 does have this functionality (http://nwchemgit.github.io/Special_AWCforum/st/id2459/Second_release_candidate_for...)
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