Remove everything, download the current version (5.1.2), recompile On Tue, May 19, 2015 at 10:38 PM, Jingyang Wang <[email protected]> wrote:
> Dear QE users, > > > > Recently I attempted to restart a vc-relax calculation on QE v5.1, and > received the error message: > > > *"Subspace diagonalization in iterative solution of the eigenvalue > problem:* > > * a serial algorithm will be used* > > > > * Error in routine invmat (1):* > > * error in DGETRF* > > > > * stopping ... "* > > > According to the forum, this is due to a bug in QE v5.1: > > http://qe-forge.org/pipermail/pw_forum/2014-September/105119.html > > > > So I replaced the old PW/src/input.f90 with the one provided by Dr. > Paulatto, and recompiled the program. Now, another problem occurred: any > job run on multiple parallel processors gave a very messy output, while > those run on a single processor worked fine. One particular example is: > (the input is PW/examples/example01/si.scf.david.in; see attached) > > > > *@@@@@@@@@@@@@@@@@@@Program PWSCF v.5.1 starts on 19May2015 at 10: 8:23 * > > > > * This program is part of the open-source Quantum ESPRESSO suite* > > * for quantum simulation of materials; please cite* > > * "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);* > > * URL http://www.quantum-espresso.org > <http://www.quantum-espresso.org>", * > > * in publications or presentations arising from this work. More > details at* > > * http://www.quantum-espresso.org/quote > <http://www.quantum-espresso.org/quote>* > > > > * Serial version* > > * Waiting for input...* > > * Waiting for input...* > > * Reading input from standard input* > > * Reading input from standard input* > > * Reading input from standard input* > > * Reading input from standard input* > > * Message from routine read_cards :* > > * DEPRECATED: no units specified in ATOMIC_POSITIONS card* > > * Message from routine read_cards :* > > * ATOMIC_POSITIONS: units set to alat* > > * Message from routine read_cards :* > > * DEPRECATED: no units specified in ATOMIC_POSITIONS card* > > * Message from routine read_cards :* > > * ATOMIC_POSITIONS: units set to alat* > > * Message from routine read_cards :* > > * DEPRECATED: no units specified in ATOMIC_POSITIONS card* > > * Message from routine read_cards :* > > * ATOMIC_POSITIONS: units set to alat* > > * Message from routine read_cards :* > > * DEPRECATED: no units specified in ATOMIC_POSITIONS card* > > * Message from routine read_cards :* > > * ATOMIC_POSITIONS: units set to alat* > > * …* > > > (full output see attached) > > > > Also, now the program cannot restart other previously cleanly stopped jobs > (using .EXIT file) as well. For example, near the end of Si_In_+1_3rd.out: > > > > *"Error in routine davcio (10):* > > *error while reading from file > "/fs/home/jw598/III-V/CW/128_atoms/Si_In/p1/./Si_In_+1.wfc"* > > > > *stopping ... "* > > > > (full input and output see attached) > > > > I notice that the output says QE is a serial version, but it was a > parallel version before the recompilation, and all my parallel jobs have > run successfully before. So if anyone happens to know how this strange > behavior might have emerged and could suggest any advice, I would greatly > appreciate it. Thank you very much! > > > > Best regards, > -- > Jingyang 'Mark' Wang > School of Applied and Engineering Physics > Cornell University > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
