USPEX and Quantum ESPRESSO; calculation stuck after one generation

[Johannes Meusburger]

Dear USPEX Developers,

I am new to USPEX and wanted to run version 10.5 in conjunction with Quantum ESPRESSO on my local PC ( I want to run some test calculations to get familiar with the software before installing it on our cluster...).

I have tried to run example 33, but encountered a few problems. The code starts well and builds the structures which are subsequently relaxed by Quantum ESPRESSO:

LOG FILE:

_____________________________________________________________________________________

Thu 25 Nov 16:33:25 GMT 2021
Couldn't find synaptics properties. No synaptics driver loaded?
*********************************************************
*                                                       *
  _|    _|     _|_|_|   _|_|_|     _|_|_|_|   _|      _|
  _|    _|   _|         _|    _|   _|           _|  _|   
  _|    _|     _|_|     _|_|_|     _|_|_|         _|     
  _|    _|         _|   _|         _|           _|  _|   
    _|_|     _|_|_|     _|         _|_|_|_|   _|      _|
*                                                       *
** USPEX v10.5.0                         Oganov's Lab! **
*********************************************************
 
Structure 1 built with space group 2 (P-1)
Structure 2 built with space group 72 (Ibam)
Structure 3 built with space group 192 (P6/mcc)
Structure 4 built with space group 162 (P-31m)
Structure 5 built with space group 118 (P-4n2)
Structure 6 built with space group 101 (P4_2cm)
Structure 7 built with space group 34 (Pnn2)
Structure 8 built with space group 35 (Cmm2)
Structure 9 built with space group 230 (Ia-3d)
Structure 10 built with space group 67 (Cmma)
Structure 11 built with space group 77 (P4_2)
Structure 12 built with topology 97
Structure 13 built with topology 802
Structure 14 built with topology 1843
Structure 15 built with topology 1806
Structure 16 built with topology 1934
Structure 17 built with topology 1389
Structure 18 built with topology 1456
Structure 19 built with topology 1020
Structure 20 built with topology 931
 
Read Seeds ...

_____________________________________________________________________________________

After that, however, the code does not produce the 2nd, 3rd and 4th generation and appears to be stuck:

LOG File:

___________________________________________________________

Read AntiSeeds ...
Individual 1 @ step 1 is submitted
Individual 2 @ step 1 is submitted
Individual 3 @ step 1 is submitted
Individual 4 @ step 1 is submitted
Individual 5 @ step 1 is submitted
Individual 6 @ step 1 is submitted
Individual 7 @ step 1 is submitted
Individual 8 @ step 1 is submitted
Individual 9 @ step 1 is submitted
Individual 10 @ step 1 is submitted
Individual 11 @ step 1 is submitted
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP 3
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP 3
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP 3
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[9976,1],0]
  Exit code:    3
--------------------------------------------------------------------------

Individual 12 @ step 1 is submitted
Individual 13 @ step 1 is submitted
Individual 14 @ step 1 is submitted
Individual 15 @ step 1 is submitted
Individual 16 @ step 1 is submitted
Individual 17 @ step 1 is submitted
Individual 18 @ step 1 is submitted
Individual 19 @ step 1 is submitted
Individual 20 @ step 1 is submitted
Thu 25 Nov 17:00:42 GMT 2021
Couldn't find synaptics properties. No synaptics driver loaded?
*********************************************************
*                                                       *
  _|    _|     _|_|_|   _|_|_|     _|_|_|_|   _|      _|
  _|    _|   _|         _|    _|   _|           _|  _|   
  _|    _|     _|_|     _|_|_|     _|_|_|         _|     
  _|    _|         _|   _|         _|           _|  _|   
    _|_|     _|_|_|     _|         _|_|_|_|   _|      _|
*                                                       *
** USPEX v10.5.0                         Oganov's Lab! **
*********************************************************
 
Structure1 step1 at CalcFold1
JobID=100
Structure2 step1 at CalcFold2
JobID=100
Structure3 step1 at CalcFold3
JobID=100
Structure4 step1 at CalcFold4
JobID=100
Structure5 step1 at CalcFold5
JobID=100
Structure6 step1 at CalcFold6
JobID=100
Structure7 step1 at CalcFold7
JobID=100
Structure8 step1 at CalcFold8
JobID=100
Structure9 step1 at CalcFold9
JobID=100
Structure10 step1 at CalcFold10
JobID=100
Structure11 step1 at CalcFold11
JobID=100
Structure12 step1 at CalcFold12
JobID=100
Structure13 step1 at CalcFold13
JobID=100
Structure14 step1 at CalcFold14
JobID=100
Structure15 step1 at CalcFold15
JobID=100
Structure16 step1 at CalcFold16
JobID=100
Structure17 step1 at CalcFold17
JobID=100
Structure18 step1 at CalcFold18
JobID=100
Structure19 step1 at CalcFold19
JobID=100
Structure20 step1 at CalcFold20
JobID=100
Thu 25 Nov 17:05:50 GMT 2021
Couldn't find synaptics properties. No synaptics driver loaded?

_____________________________________________________________________________________

I have seen that someone else already faced the same problem (https://groups.google.com/g/uspex/c/-mogHIUkXTE) and could sort it by using a jobscript.sh:

#!/bin/bash
while true; do
    date >> log
    USPEX -r >> log
    sleep 300
done

______________________________

I have tried the same however it did not resolve my problem. whichCluster is set to 0 and I have changed none of the python scripts in the submission folder.

Any help to resolve this issue would be very much appreciated.

Many thanks in advance and all the best,

Johannes Meusburger

ISIS Neutron and Muon Source, UK

[Johannes Meusburger]

Good evening all,

Unfortunately I still haven't managed to resolve this problem. Any advice on how to proceed and get USPEX running in conjunction with Quantum Espresso would be very much appreciated.

Many thanks and all the best,

Johannes