Dear Paolo, I think the issue is- we have to set up "ATOMIC_VELOCITIES" (not "IONIC_VELOCITIES" in cp.x manual) right after ATOMIC_POSITIONS which is according to the CPV_doc in GitLab. At least it solved my issue and MD ran smoothly.
Best, Abhirup ---------------------------------------------------------------------------------------------- Abhirup Patra Department of Chemistry University of Pennsylvania On Wed, Nov 11, 2020 at 11:28 AM Paolo Giannozzi <[email protected]> wrote: > On Wed, Nov 11, 2020 at 5:01 PM Abhirup Patra <[email protected]> > wrote: > > > Even with the underscore, the error remains the same > > Are you sure? This is the relevant piece of code. The error is issued in > routine "errore": > > SELECT CASE ( TRIM(ion_velocities) ) > CASE ('default') > CONTINUE > CASE ('change_step') > dt_old_ = tolp > CASE ('zero') > tzerop_= .TRUE. > CASE ('from_input') > tv0rd_ = .TRUE. > IF( .NOT. tavel ) CALL errore(' iosys ', & > ' ION_VELOCITIES not present in stdin ', 1 ) > CASE ('random') > tcap_ = .TRUE. > CASE DEFAULT > CALL errore(' control_flags ',' unknown ion_velocities > '//TRIM(ion_velocities), 1 ) > END SELECT > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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