Thanks for your reply. In my way, I just want to restart the job at special point (not the end of the MD run). So I need the .DM, .XV (easy to get it) and .MD file to restart it. So how do I get the .DM and .MD file at special time point? Thanks
Ting 2015-02-02 2:52 GMT-06:00 Chih-Chien Wang <[email protected]>: > According to the webpage, it seems to me that MD file would only have > the coordinate and velocity of atoms. And since .MD is unformatted, one > might consider to use fortran/C to convert the MD file. Is velocity very > important in this case? If not, there are much easier ways to get around > with only atomic coordinates. > > Chih-Chien Wang > Research Assistance > Institute of Atomic and Molecular Science, > Academia Sinica, Taipei, Taiwan > [email protected] > > ----- Original Message ----- > *From:* Ting Zheng <[email protected]> > *To:* [email protected] > *Sent:* Sunday, February 01, 2015 4:29 AM > *Subject:* [SIESTA-L] restarting a job > > Dear siesta users, > > I have a problem with restarting a job. As known to all, we need .XV, .DM, > .MD files to restart a siesta MD job. It seems that the .MD file seems to > have all the messages during the whole Molecular dynamics procedure since > the size of that file just increasing all the time. But know I have a > special problem that I have to restart the job from a point which is not > the final one. Let me free my question as an example. > > If I have conducted a molecular dynamics job that lasted 1000 steps. After > analyzing the data, I want to rerun the job from s special point, say > step=500. > > I can make the special XV file from the out file, but how should I make > the special MD file which start at step=500? > > Thanks > Ting > >
