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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