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- [email protected]
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