You shouldn't need to rename the files, nor delete files, try first and do the straightforward thing. Do them separately in their own directories: FCrun_11-11 FCrun_12-12 Then do Phonons --FCwildcard="./FCrun_*" ...
This should work fine. 2015-08-14 8:26 GMT+00:00 Jingxian Yu <[email protected]>: > Dear All, > > I need to calculate force constants for a large system (containing more > than 300 atoms). It would take more than 1000 hours on a 16-core node. So I > attempt to divide the large job into small pieces. My plan is to divide > device atoms into 10 consecutive sections, and calculate the Hamiltonian > (TSHS files) for each section. Then I will rename them, so they can link > together. > > I had a test with the AuH2 example. Unfortunately, my idea was not > successful. > > In brief, I set the following lines to calculate the Hamiltonian for the > atom 11, > MD.FCfirst 11 > MD.FClast 11 > > then I set the following lines to calculate the Hamiltonian for the atom > 12, > MD.FCfirst 12 > MD.FClast 12 > > After two jobs completed, I renamed "Chain 12 1.TSHS" to "Chain 11 > 7.TSHS", and so on. Also, I deleted the file "Chain 12 0.TSHS". > > Regarding overlap calculations, I followed the setting suggested on the > tutorial. > > However I got the following message when I ran "Phonons -c > --DeviceFirst=10 --DeviceLast=13 --FCfirst=11 --FClast=12 PHrun", > ... > Phonons.GetFileLists: WARNING - Inconsistent number of *.TSHS files in > directory ./FCrun > ... > ValueError: could not broadcast input array from shape (0,3) into shape > (22,3) > ... > > Is my idea too naive? Your comments will be appreciated! Cheers! > > Jin > > > > > > > > > > -- Kind regards Nick
