I still have something puzzled me. If I set UseSaveData to true, the siesta will continue the calculation or just restart it by using the Data from the last calculation.
On Fri, Jul 23, 2010 at 10:10 AM, Bin Shao <[email protected]> wrote: > Thank you for your kindly reply! > > I will follow your suggestion and try it later. > > > On Fri, Jul 23, 2010 at 9:36 AM, Backlund, Daniel <[email protected] > > wrote: > >> Just a note for the google purposes. Be sure you do not modify your FDF >> file in such a way >> the dimensions of the DM file will change (MeshCutoff, lattice vectors, >> basis set, etc.). I do not >> think it would be too difficult to implement a STOP procedure. You could >> modify siesta.F (in 2.0.2) >> and add some proper code like this: >> >> character(len=label_length+5) :: filstop >> logical :: foundstop >> >> filstop = ' ' >> filstop = paste( slabel, '.STOP' ) >> >> inquire (file=fname, exist=foundstop) >> >> if(foundstop .and. IOnode) call die("Found STOP file. Exiting") >> >> Of course, you would need decide whether the stop check is done after each >> SCF or MD step and >> then put the code in the proper place. There are probably more lines >> needed to make it pretty. >> >> You would recompile, and then touch an slabel.STOP file in the run >> directory. >> >> Daniel J. Backlund >> Texas Tech University - Physics >> [email protected] >> ________________________________________ >> From: Bin Shao [[email protected]] >> Sent: Thursday, July 22, 2010 7:49 PM >> To: [email protected] >> Subject: Re: [SIESTA-L] How to stop and continue the calculation? >> >> Thank you for your reply. >> >> I recheck the manual ant notice that flag DM.UseSaveDM to use the DM from >> the last calculation. >> >> It seems that siesta has not the function to stop the calcuation after the >> next interation by creating a file like .stop, or before the interation, the >> program will check whether there is file like .stop, if not, the calculation >> will continue. >> >> 2010/7/23 Marcos Veríssimo Alves <[email protected] >> <mailto:[email protected]>> >> There are flags to use the data from the calculation which hasn't >> finished, check the manual. One of them is UseSaveData, but you can control >> which files you wish Siesta to use in continuation to an unfinished job. >> >> Cheers, >> >> Marcos >> >> >> On Fri, Jul 23, 2010 at 12:49 AM, Bin Shao <[email protected]<mailto: >> [email protected]>> wrote: >> Dear all users, >> >> I'm a new user of siesta 2.0.2. I'd like to ask how to stop and continue >> the calculation, for I submitted a job to a cluster and it hasn't finished >> in the request time. >> >> Thank you in advanced! >> >> Best, >> >> -- >> Bin Shao >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: [email protected]<mailto:[email protected]> >> >> >> >> >> -- >> Bin Shao >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: [email protected]<mailto:[email protected]> >> > > > > -- > Bin Shao > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: [email protected] > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: [email protected]
