[Wien] using wien2k on shared Lustre file system
Hello, I am hoping to run wien2k on Stampede2 at the Texas Advanced Computing Center (TACC). The system administrators are concerned because tests of wien2k on the system have shown it to be problematic because it does data exchange via the shared Lustre file system and this can easily crash the file system, which is not designed to handle many, frequent reads and writes by many processes. Does anyone have a suggestion to work around this issue? Is there a solution other than to change systems? Thanks, Kate Reed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Extra vertical lines in bandstructure in spaghetti
What did you change the data toler value to? The 1.d-07 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15787.html ] to 1.d-05 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16402.html ]? You used bz_lin.patch [ https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ] or changed bz_lin.f yourself (by hand)? How did you recompile? make clean, make, cp spaghetti .. or ./siteconfig, R Compile/Recompile, S Select program, spaghetti? It may be that nobody can help further without having a case.struct and case.klist_band to reproduce the bandstructure like last time [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15781.html ]. On 2/19/2018 3:23 PM, Sergio Castillo Robles wrote: Hi dear Wien users, I would appreciate any help you could give me to solve this problem: I am running the latest version of wien2k, 17.1 in a computer with Processor (CPU): Intel(R) Core(TM)2 Extreme CPU Q6850 @ 3.00GHz Speed: 1,998.00 MHz Cores: 4 RAM: 2.0 GiB OS: Linux 2.6.31.14-0.8-default x86_64 System: openSUSE 11.2 (x86_64) KDE: 4.3.5 (KDE 4.3.5) "release 0" SUSE Linux 4.4.1 gcc-4_4-branch revision 150839 The problem occurs when i plot the bandstructure in wien2k following the steps as the UG suggests, in the graph there are a bunch of vertical lines between the M and K points, and the same lines appears when i select the k-path with xcrysden. I have tried changing the value in the bz_lin.f file as someone suggests but the issue continues. What is generating this extra lines? Thanks for your time. Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Extra vertical lines in bandstructure in spaghetti
Hi dear Wien users, I would appreciate any help you could give me to solve this problem: I am running the latest version of wien2k, 17.1 in a computer with Processor (CPU): Intel(R) Core(TM)2 Extreme CPU Q6850 @ 3.00GHz Speed: 1,998.00 MHz Cores: 4 RAM: 2.0 GiB OS: Linux 2.6.31.14-0.8-default x86_64 System: openSUSE 11.2 (x86_64) KDE: 4.3.5 (KDE 4.3.5) "release 0" SUSE Linux 4.4.1 gcc-4_4-branch revision 150839 The problem occurs when i plot the bandstructure in wien2k following the steps as the UG suggests, in the graph there are a bunch of vertical lines between the M and K points, and the same lines appears when i select the k-path with xcrysden. I have tried changing the value in the bz_lin.f file as someone suggests but the issue continues. What is generating this extra lines? Thanks for your time. Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
