[QE-users] error on running turbo_lanczos.x with MPI

[飘]

Dear QE users,

I am using qe-6.5 version to run turbo_lanczos.x with MPI. It is fine to finish the calculation when using norm-conserving or optimized norm-conserving vanderbilt pseudopotentail, but the error happens when ultrasoft pseudopotential is used as:


     Program turboTDDFT v.6.5 starts on 12Jan2022 at 13:48:29 


     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote


     Parallel version (MPI), running on    16 processors


     MPI processes distributed on    16 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      16


     Reading xml data from directory:


     ../../tmp_Mo_h_p_scf_lda_USPP/Mo_h_p.save/


     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        2610    2610    651               401385   401385   50172
     Max        2612    2612    654               401396   401396   50178
     Sum       41777   41777  10437              6422239  6422239  802807
 


     Check: negative core charge=   -0.000003


     negative rho (up, down):  9.303E-01 0.000E+00
     Reading collected, re-writing distributed wavefunctions
 Symmetries are disabled for the gamma_only case


     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used




     =-----------------------------------------------------------------=


     Please cite the TDDFPT project as:
       O. B. Malcioglu, R. Gebauer, D. Rocca, and S. Baroni,
       Comput. Phys. Commun. 182, 1744 (2011)
     and
       X. Ge, S. J. Binnie, D. Rocca, R. Gebauer, and S. Baroni,
       Comput. Phys. Commun. 185, 2080 (2014)
     in publications and presentations arising from this work.


     =-----------------------------------------------------------------=


     Ultrasoft (Vanderbilt) Pseudopotentials


     Normal read


     Gamma point algorithm


     Calculation of the dipole in real space
          Real space dipole + USPP is not supported


--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 0 on
node dc1s2b3c exiting improperly. There are three reasons this could occur:


1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.


2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"


3. this process called "MPI_Abort" or "orte_abort" and the mca parameter
orte_create_session_dirs is set to false. In this case, the run-time cannot
detect that the abort call was an abnormal termination. Hence, the only
error message you will receive is this one.


This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).


You can avoid this message by specifying -quiet on the mpirun command line.
--------------------------------------------------------------------------



If you have any clue about this error, please help me. Thank you.




Best wishes，
Weijie Zhou












---------------------------
University of Leeds
PhD student
Weijie Zhou
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