On Mon, 6 Nov 2006 stewart at cnf.cornell.edu wrote: DS> Hi everyone, DS> DS> I am setting up a process where I will need to run several nscf calculations DS> for band energy values for arbitrary k-points using the wfc and charge DS> density from an initial scf calculation. However, I want to insure that the DS> nscf runs do not write over the original wfc and charge density files so I DS> can do subsequent nscf calculations. Is there a way to do this with pwscf?
hi derek, it might work, but there is no special flag. you could try making the restart directory read-only with chmod and then see if pw.x still works. i made an audit of file accesses recently (to optimize i/o buffering on a disk-less machine) and it looks as if there are less writes now. i didn't try an nscf run, though. DS> Or do I need to keep a storage directory with the original results and copy DS> them over after every run? that is the recommended way. cheers, axel. DS> DS> Thanks, DS> DS> Derek DS> DS> DS> ################################ DS> Derek Stewart, Ph. D. DS> Scientific Computation Associate DS> 250 Duffield Hall DS> Cornell Nanoscale Facility (CNF) DS> Ithaca, NY 14853 DS> stewart (at) cnf.cornell.edu DS> (607) 255-2856 DS> DS> _______________________________________________ DS> Pw_forum mailing list DS> Pw_forum at pwscf.org DS> http://www.democritos.it/mailman/listinfo/pw_forum DS> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
