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

[Jatin Kashyap]

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

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