Try to run k-point # 1376 alone. It is a little bit difficult to locate a problem that occurs after the code has run 90h
P. On Sun, 2014-02-23 at 23:39 +0000, Vo, Trinh (398C) wrote: > Dear PWSCF Users, > > > I performed nscd calculation for a large job with kpt grid of > 14x14x14. The output shows the number of kpt to be computed is 1376 > kpts. The job completed up to 1376 kpts, but the last kpt (kpt # > 1376) was not computed. I let the job continue to run for a few day, > I still did not see anything written out from this point Shown below > is a part of the output: > > > ???.. > > > Computing kpt #: 1372 > c_bands: 80 eigenvalues not converged > total cpu time spent up to now is 323489.7 secs > > > Computing kpt #: 1373 > c_bands: 63 eigenvalues not converged > total cpu time spent up to now is 325035.2 secs > > > Computing kpt #: 1374 > c_bands: 75 eigenvalues not converged > total cpu time spent up to now is 326680.8 secs > > > Computing kpt #: 1375 > c_bands: 55 eigenvalues not converged > total cpu time spent up to now is 328086.3 secs > > > Computing kpt #: 1376 > > > ----nothing else beyond this point. > > > > > I repeated the calculations 3 times, the same problem occurred. Is > there any of you experienced this problem before? If you know how to > fix this problem, I appreciate if could help. > > > Thank you, > > > Trinh Vo > JPL/CalTech > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
