Re: [QE-users] Cannot restart pw.x for BOMD calculation
Try to use max_seconds anyway. A clean termination of the program always guarantees a cleaner and better restart! Best Giuseppe Quoting Abhirup Patra : Thank you very much. This is very helpful. I will try with 6.6 then. Best, Abhirup -- Abhirup Patra Postdoctoral Research Fellow Department of Chemistry University of Pennsylvania On Mon, Dec 7, 2020 at 11:33 AM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: Dear Abhirup AFAIK, you can restart a pw.x calculation only if the previous run has a clean exit. If you need more time than that allowed by queues, then you should use the max_seconds option (with a max_seconds slightly lower than the expected queue walltime, because the code must have the time to finish what it is doing and to save all files for restart) to induce a clean exit of the code. Maybe this has been changed in the latest 6.6 version, but even in this case I do not know whether a "broken" BOMD calculation can be restarted or not. HTH Giuseppe Quoting Abhirup Patra : > Dear Users and Developers, > > I am trying to restart a BOMD calculation with QE-6.4.1 for metal which was > stopped initially due to walltime. I am using the "restart" tag and the > same input as the initial run, however, I am getting the following error - > > > Program aborted. Backtrace: > PARSE_ERR > 81 runParser > > Is there anything else I should be doing? Does wall time exceed considered > as a "proper stop" for BOMD? > > Best, > Abhirup > > -- > Abhirup Patra > Postdoctoral Research Fellow > Department of Chemistry > University of Pennsylvania GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Cannot restart pw.x for BOMD calculation
Thank you very much. This is very helpful. I will try with 6.6 then. Best, Abhirup -- Abhirup Patra Postdoctoral Research Fellow Department of Chemistry University of Pennsylvania On Mon, Dec 7, 2020 at 11:33 AM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > Dear Abhirup > AFAIK, you can restart a pw.x calculation only if the previous run has > a clean exit. If you need more time than that allowed by queues, then > you should use the max_seconds option (with a max_seconds slightly > lower than the expected queue walltime, because the code must have the > time to finish what it is doing and to save all files for restart) to > induce a clean exit of the code. Maybe this has been changed in the > latest 6.6 version, but even in this case I do not know whether a > "broken" BOMD calculation can be restarted or not. > HTH > Giuseppe > > Quoting Abhirup Patra : > > > Dear Users and Developers, > > > > I am trying to restart a BOMD calculation with QE-6.4.1 for metal which > was > > stopped initially due to walltime. I am using the "restart" tag and the > > same input as the initial run, however, I am getting the following error > - > > > > > > Program aborted. Backtrace: > > PARSE_ERR > > 81 runParser > > > > Is there anything else I should be doing? Does wall time exceed > considered > > as a "proper stop" for BOMD? > > > > Best, > > Abhirup > > > > > -- > > Abhirup Patra > > Postdoctoral Research Fellow > > Department of Chemistry > > University of Pennsylvania > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Cannot restart pw.x for BOMD calculation
Dear Abhirup AFAIK, you can restart a pw.x calculation only if the previous run has a clean exit. If you need more time than that allowed by queues, then you should use the max_seconds option (with a max_seconds slightly lower than the expected queue walltime, because the code must have the time to finish what it is doing and to save all files for restart) to induce a clean exit of the code. Maybe this has been changed in the latest 6.6 version, but even in this case I do not know whether a "broken" BOMD calculation can be restarted or not. HTH Giuseppe Quoting Abhirup Patra : Dear Users and Developers, I am trying to restart a BOMD calculation with QE-6.4.1 for metal which was stopped initially due to walltime. I am using the "restart" tag and the same input as the initial run, however, I am getting the following error - Program aborted. Backtrace: PARSE_ERR 81 runParser Is there anything else I should be doing? Does wall time exceed considered as a "proper stop" for BOMD? Best, Abhirup -- Abhirup Patra Postdoctoral Research Fellow Department of Chemistry University of Pennsylvania GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
