[Pw_forum] Messy output from parallel execution after a debug

[Jingyang Wang]

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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