Dear Hud (please sign always with full name and scientific affiliation
the posts to this forum, we appreciate it)
It is impossible to help you if you don't post the input of your
calculation and the relevant part of your output (where does the code
stop?). Is there any system error like a segfault printed, e.g., in a
nohup.out file? It is primarily important to look into such kind of
information, in order to see if the error is reproducible on different
machines/architectures or by using different compilers/libraries.
HTH
Giuseppe
Quoting "H1@GMAIL" <[email protected]>:
Hello
I run on 6.1-serial. My pw.x scf runs ok with small size systems 2
atoms, but nothing happens when scaled to 4x4 or 32 atoms. I let it
run for more than an hour and don't expect that the calculation
takes that long.
From the troubleshooting in User Guide I see it might be a
floating-point error causing endless NaNs - how to handle for such
exceptions?
As I can't provide the error output, I am not sure what details you
need to troubleshoot, but let me know if something is missing
Cheers, Hud
Dept. Chemical Engineering
University of Wyoming
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
