[QE-users] QE GPU Version - Error in SCF Calculations

[Giuseppe Mattioli]

It should be
assume_isolated = 'mt'
HTH

Giuseppe

Quoting Jatin Kashyap <jk435 at njit.edu>:

> Dear QE Community,
>
> I am trying to test new GPU version 6.7 of QE on sample SCF job but  
> it is exiting with an error[1].
> Can anyone please help to figure out what wrong I am doing here. On  
> side note: relax calculation are working just fine with the same  
> compilation.
>
> [1]
>
>  Program PWSCF v.6.7MaX starts on  6Feb2021 at 11:54:50
>
>      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);
>          "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
>           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 multi-threaded version, running on    1 processor cores
>      Reading input from scf.in
>
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  read_namelists (1):
>       bad line in namelist &system: "                      
> assume_isolated = mt," (error could be in the previous line)
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> Warning: ieee_inexact is signaling
>
> ——
> Jatin Kashyap
> Ph.D. Student
> Dr. Dibakar Datta Group
> Department of Mechanical and Industrial Engineering
> New Jersey Institute of Technology (NJIT)
> University Heights
> Newark, NJ 07102-1982
> Phone- (201)889-5783
> Email- jk435 at njit.edu



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>