Dear Prof. Blaha, Using "min -NI" I managed to continue the sequence of scf cycles from the point where it was stopped. Thank you very much.
Peter Blaha wrote: > I doubt your analysis. min does not even know if you run mpi > parallel or not. > > min NEVER runs x dstart, > but eventually x dstart -super (without -NI). This is NOT a new > initialization for the scf cycle. > > the -NI switch also avoids removing case.tmpM (the > minimization-history - similar to the broyd* files of run_lapw) > > PS: For a structural optimization I would NOT use 100 geometry steps > and save only every 10 steps. Usually in much fewer steps you should > get a decent geometry. > > PPS: check the :log file. You can see which programs are called with > which options. > > Am 22.10.2010 18:43, schrieb Kakhaber Jandieri: >> Dear wien2k users, >> >> I cannot re-run structural optimization without initialization. >> When I use "mini.position" from w2web graphical interface, the "-NI" >> switch works properly, but when I run MPI-paralleized optimization task >> on the cluster using *.csh script, "-NI" has no effect. >> >> So the results of the different commands in my *.csh script: >> >> min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001' >> >> and >> >> min -NI -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc >> 0.001' >> >> are exactly the same - DSTART is performed prior scf cycle. >> Ofcourse this is not what I want. The maximal time limit on our cluster >> is 240h and for large surface calculations I am forced to interrupt and >> continue the same task several times. >> >> I will be extremely thankfull for any advices and suggestions. >> >> >> Dr. Kakhaber Jandieri >> Department of Physics >> Philipps University Marburg >> Tel:+49 6421 2824159 (2825704) >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > Dr. Kakhaber Jandieri Department of Physics Philipps University Marburg Tel:+49 6421 2824159 (2825704)