On Tue, 29 Apr 2008, ?????? Shu-jun Hu wrote: SH> SH> Dear the developers: SH> When i perform the post-processing calculation to obtain the charge and spin SH> density, i found a possible bug. Since the node have a dual core processor, i SH> sequentially started two pp jobs (plot_num = 0 and plot_num = 6) in less than 5 SH> seconds (charge density of plot_num = 0 is earlier). The running time is about 2 SH> minutes. However, the output data of charge and spin density are almost the same. SH> Both are more likely the output of earlier job, although there are still some SH> error data (the xcrysden image is ill). But when i run the later one until the SH> earlier one has been finished, everything is OK.
dear shujun hu, i assume that both pp.x inputs access the same "prefix" directory and intermediate files. in that case you have to make sure that the intermediate files (filplot) that pp.x writes have different names. if they don't you'll get a complete mixup and that would explain the phenomenon you are describing. this would actually be a "shooting yourself in the foot" and thus not a bug. ;-) cheers, axel. SH> The vesion of the code is 3.2.3 and the parallel compiled pp.x runs in serial SH> model. SH> SH> SH> Shujun Hu SH> SH> SH> SH> SH> SH> SH> SH> SH> SH> SH> ------------------------------ SH> Shujun Hu e-mail: hushujun at 163.com SH> Shandong university Phone: +86/0531-88375097 SH> Jinan, Shandong Province, China, 250100 SH> _______________________________________________ SH> Pw_forum mailing list SH> Pw_forum at pwscf.org SH> http://www.democritos.it/mailman/listinfo/pw_forum SH> -- ======================================================================= 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.
