[Pw_forum] Messy output from parallel execution after a debug

[Paolo Giannozzi]

Remove everything, download the current version (5.1.2), recompile

On Tue, May 19, 2015 at 10:38 PM, Jingyang Wang <jw598 at cornell.edu> 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
>
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>
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