By the way, to resume an interrupted MD run you DON'T need ATOMIC_VELOCITIES. They are useful only if you'd like to start (for whatever reason) with a setup with non-zero *initial* velocities (like I needed once).
The right way is to use restart_mode = 'restart' with all temporary files available from the previous (interrupted) step. The reason is simple: to restart Verlrt algorithm you need more than initial velocities. -- I. On Tue, Mar 21, 2017 at 9:13 PM, Ilya Ryabinkin <[email protected]> wrote: > Dear Luis: > Indeed, there is an undocumented option: pw.x reads the card > ATOMIC_VELOCITIES once the option > > &IONS > ion_velocities = 'from_input', > / > > is provided. > > They are given in Ry/bohr, no other units are accepted. > > -- > Ilya > > > On Tue, Mar 21, 2017 at 6:53 PM, luisen <[email protected]> wrote: >> >> Sorry for not being precise enough. I am using the MD calculation in pw.x >> >> Luis E. Gonzalez >> Univ. de Valladolid >> Spain. >> >> >> On Tue, 21 Mar 2017, LEUNG Clarence wrote: >> >>> Dear Luis, >>> Do you use the cpmd of cp.x or the md in pw.x? >>> >>> Thanks. >>> >>> Clarence >>> City university of Hong Kong >>> >>> >>> -------- Original message -------- >>> From: luisen <[email protected]> >>> Date: 21/03/2017 20:42 (GMT+08:00) >>> To: [email protected] >>> Subject: [Pw_forum] Documentation on atomic velocities >>> >>> >>> Dear developers, >>> >>> I am interested in using atomic velocities generated in previous MD runs >>> in order to continue the MD calculation after a finished job (finished >>> either gracefully or abruptly). >>> I made a small program to compute the velocities from the positions and >>> modified slightly the code in order to read the velocities from a file >>> upon initialization if this file was present. It is however an ad-hoc >>> solution. >>> >>> I have seen in the last distribution (6.1) that there is the possibility >>> of using a section in the input file named ATOMIC_VELOCITIES. >>> >>> My question is if there is any documentation for its use, and if there >>> is any flag so as to output the velocities (in addition to positions) to >>> the output file, for later use as input in a subsequent run. >>> >>> Yours, >>> >>> Luis Enrique Gonzalez >>> Universidad de Valladolid >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > ******************************************************* > Ilya Ryabinkin > Postdoctoral Scholar > Physical and Environmental Sciences > University of Toronto Scarborough > http://www.utsc.utoronto.ca/~aizmaylov/Members.html > ******************************************************* -- ******************************************************* Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html ******************************************************* _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
