Hi, Paolo, I have been met this kind of error messages many times when doing structure relaxation with 'bfgs' using espresso-4.0. This error ever occurred on IMB sp4/5 and Sun cluster comprised of Opteron processors. There is no such error message if I change 'bfgs' to 'damp', or use the older code version (< 4.0). I didn't check it in v.4.0.1. Liping
Paolo Giannozzi wrote: > On Jul 11, 2008, at 23:03 , Axel Kohlmeyer wrote: > > >> AC> from pzpotrf : error # 452 >> AC> problems computing cholesky decomposition >> >> the same or very similar problem has been reported very recently >> > > but nobody has ever provided a test job, and not even details on > code version, hardware/software. It might be a real bug; it might > be a numerical problem, or a problem with mathematical libraries, > or some other weirdness, like this one, fixed in v.4 for real > diagonalization (Gamma case): > http://www.democritos.it:8888/O-sesame/chngview?cn=5777 > and in v.4.0.1 for complex diagonalization (generic k-point): > http://www.democritos.it:8888/O-sesame/chngview?cn=5932 > The subspace diagonalization algorithm is the same used in CP > for iterative orthonormalization, and has been tested on O(1000) > atoms. > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Liping YU, PhD Candidate Department of Physics & Center for High Performance Simulation North Carolina State University, Raleigh, NC 27695, USA tel: 1-919-5157228
