Dear all, I have compiled pw.x and linked it against the last version of the ATLAS/LAPACK packages from netlib. On a specific system, PW (Atlas actually...) complains:
** On entry to DSYGVX parameter number 20 had an illegal value This is quite strange however, since with another input (showing the same &CONTROL/&SYSTEM/&ELECTRONS cards but a different molecule) the executable worked fine for hours without any significant difference between the output of the ATLAS executable and the vanilla one. As you will notice, the offending system is quite tame. Is this a known problem? I found a warning about a similar issue in the QE user_guide for the AIX architecture, but I don't think it applies to my case very well. The code was compiled with gcc4.4 on a 64bit AMD system, and linked against: atlas3.6.0 lapack-3.2.1 fftw-2.1.5 openmpi-1.4.2 Uname reports: Linux hostname 2.6.18-194.el5 #1 SMP Fri Apr 2 14:58:14 EDT 2010 x86_64 x86_64 x86_64 GNU/Linux The offending input and resulting output are in attachment. Thank you for you attention, Best regards, Riccardo Di Meo PS: is there a way to search in the content of the pw_forum archive? I found just one page with the backed up traffic of the archive, but no mean to look into the files online. -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: water.input Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100525/94e51310/attachment-0001.asc -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: water.output Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100525/94e51310/attachment-0001.txt
