USPEX stops calculations without any error

[ansh...@gmail.com]

Dear Developers/Users.

I am trying out USPEX v10.4 (installed and used within Python 3.5.6 environment). Specifically, I have tried EX25 (DFTB, v18.2) and EX33 QE, v6.2).

I get a warning:

===== USPEX WARNING @ 8:10:21 21-Nov-2020 ===== 

Unable to import numpy and scipy, Random Topology will be skipped

========

Structures for first generation are generated and ab-initio calculations are called. However, the calculation stops after calculations for the first few structures (defined as numParallelCalcs). The output log file does not show any errors and no "Error" file is generated. in the CalcFold(1-10) folders, the output suggests that geometry optimization is finished for that particular structure.

I am using local submission. INPUT.txt and log file (for QE calculations) are given below. Any help regarding what I could be doing wrong is highly appreciated.

------------------------------------------------------

******************************************

*      TYPE OF RUN AND SYSTEM            *

******************************************

USPEX  : calculationMethod (USPEX, VCNEB, META)

300    : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)

1      : AutoFrac

% optType

1

% EndOptType

% atomType

C

% EndAtomType

% numSpecies

8

% EndNumSpecies

******************************************

*               POPULATION               *

******************************************

20    : populationSize 

20    : initialPopSize 

20    : numGenerations 

8     : stopCrit 

0     : reoptOld 

0.6   : bestFrac 

******************************************

*          VARIATION OPERATORS           *

******************************************

0.50  : fracGene 

0.30  : fracAtomsMut 

0.20  : fracRand 

0.00  : fracPerm 

0.00  : fracLatMut

*****************************************

*   DETAILS OF AB INITIO CALCULATIONS   * 

*****************************************

% abinitioCode 

8 8 8 

% ENDabinit

% KresolStart

0.16 0.14 0.10 

% Kresolend

% commandExecutable

mpiexec -np 4 pw.x < qe.in > output

mpiexec -np 4 pw.x < qe.in > output

mpiexec -np 4 pw.x < qe.in > output

% EndExecutable

10      : numParallelCalcs

0      : whichCluster

------------------------------------------------------------------------------------

*********************************************************

*                                                       *

  _|    _|     _|_|_|   _|_|_|     _|_|_|_|   _|      _| 

  _|    _|   _|         _|    _|   _|           _|  _|   

  _|    _|     _|_|     _|_|_|     _|_|_|         _|     

  _|    _|         _|   _|         _|           _|  _|   

    _|_|     _|_|_|     _|         _|_|_|_|   _|      _| 

*                                                       *

** USPEX v10.4                           Oganov's Lab! **

*********************************************************

  

===== USPEX WARNING @ 8:10:21 21-Nov-2020 ===== 

Unable to import numpy and scipy, Random Topology will be skipped! 

Structure 1 built with space group 39 (C2mb)

Structure 2 built with space group 125 (P4/nbm)

Structure 3 built with space group 183 (P6mm)

Structure 4 built with space group 137 (P4_2/nmc)

Structure 5 built with space group 115 (P-4m2)

Structure 6 built with space group 92 (P4_12_12)

Structure 7 built with space group 50 (Pban)

Structure 8 built with space group 131 (P4_2/mmc)

Structure 9 built with space group 227 (Fd-3m)

Structure 10 built with space group 168 (P6)

Structure 11 built with space group 148 (R-3)

Structure 12 built with space group 82 (I-4)

Structure 13 built with space group 96 (P4_32_12)

Structure 14 built with space group 91 (P4_122)

Structure 15 built with space group 196 (F23)

Structure 16 built with space group 198 (P2_13)

Structure 17 built with space group 102 (P4_2nm)

Structure 18 built with space group 205 (Pa-3)

Structure 19 built with space group 197 (I23)

Structure 20 built with space group 51 (Pmma)

 

Read Seeds ... 

 

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

-------------------------------------------------------------------------------------------------------------

USPEX just quits after this. (Still_running file disappears).

Thanks in advance.

Anshu Gaur

[PRANAB GAIN]

Hello everyone,

I am also facing the same problem. Kindly reply if anyone has faced this problem and was able to solve the issue. 

[Shahid Ts]

Dear all..

I am using USPEX v10.5 with QE and faces the same issue. Did anyone rectify this?

Your suggestions will be highly appreciated.

Thanking You

Shahid TS