When you restart with UseSaveData, SIESTA will check to see if a DM file is present. This DM file is updated after each self-consistent step. If found, SIESTA will check if it has the correct dimensions and is compatible with the the FDF used as input. Then SIESTA will continue with the DM. If your job is a CG run, then SIESTA will inquire the CG file and use it for the next CG step.
Daniel J. Backlund Texas Tech University - Physics [email protected] ________________________________________ From: Bin Shao [[email protected]] Sent: Friday, July 23, 2010 8:06 PM To: [email protected] Subject: Re: [SIESTA-L] How to stop and continue the calculation? 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]<mailto:[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]<mailto:[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]<mailto:[email protected]> ________________________________________ From: Bin Shao [[email protected]<mailto:[email protected]>] Sent: Thursday, July 22, 2010 7:49 PM To: [email protected]<mailto:[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]><mailto:[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]><mailto:[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]><mailto:[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]><mailto:[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]<mailto:[email protected]>
