Re: [QE-users] Restarting MD calculation from previous interrupted run
You can restart from an interrupted MD run, but - your previous run must have been cleanly stopped, e.g., using input option "max_seconds", not just crashing when the time limit was exceeded, and - you have to set the input option "restart_mode" to 'restart' Paolo On 11/02/2023 05:38, SPPU/05097P/2021 OYOMO BILL C wrote: Hello everyone, I have tried restarting an MD calculations from previous run after it stopped due to the exceeded wall time but the calculation starts from scratch. So my question is, can MD calculations be restarted from previous runs? if not what are the internal parallelization settings in qe input file to speed up the calculation and finish within the 48 hrs wall time specified. I have attached the input file and the submission script used to submit the calculation on psc. Kind Regards. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
[QE-users] Restarting MD calculation from previous interrupted run
Hello everyone, I have tried restarting an MD calculations from previous run after it stopped due to the exceeded wall time but the calculation starts from scratch. So my question is, can MD calculations be restarted from previous runs? if not what are the internal parallelization settings in qe input file to speed up the calculation and finish within the 48 hrs wall time specified. I have attached the input file and the submission script used to submit the calculation on psc. Kind Regards. md.slurm Description: Binary data Ti2CdC_md.in Description: Binary data ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] restarting the calculation
Dear Lorenzo, When I asked this question I thought about restarting the calculation from the one with forced occupations = 'from_input' letting the system choose its desired spin multiplicity with occupations = 'smearing'. Will play around with this. Thank you a lot for the help! -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] restarting the calculation
Dear Alex, What do you mean with higher precision? Decreasing the threshold of the self-consistent cycle (i.e. ‘conv_thr’ in the ‘ELECTRONS’ tag)? In this case you can add in ‘ELECTRONS’ the flags: startingpot=‘file’ startingwfc=‘file’ If you instead mean increasing the cutoff on wfc, I don’t think that you can restart, since the charge density and wfc are defined on a different grid. On the other hand, if you just want to increase the kpoints grid, you can put just the first flag, and leave out the strartingwfc flag. That will work for sure (like doing an nscf). Best wishes, Lorenzo Bastonero > Il giorno 30 apr 2022, alle ore 22:08, Aleksandra Oranskaia > ha scritto: > > > Hello dear users and developers of QE! > > Can please somebody advise on how to restart the calculation when you > successfully finish SCF calculation but want to re-run it with higher > precision starting with the previously generated wavefunctions? > > I tried restarting_mode = 'restart' but as I understand it works either for > structural relaxations or non-complete SCF when max_sexonds was used. What am > I missing? > > Thank you! > -- > Best wishes, > Alex (she/her/hers), > phd candidate in chemical sciences > 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) > https://cpms.kaust.edu.sa/ > > This message and its contents, including attachments are intended solely for > the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete this > message from your computer system. Any unauthorized use or distribution is > prohibited. Please consider the environment before printing this > email.___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > 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 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
[QE-users] restarting the calculation
Hello dear users and developers of QE! Can please somebody advise on how to restart the calculation when you successfully finish SCF calculation but want to re-run it with higher precision starting with the previously generated wavefunctions? I tried restarting_mode = 'restart' but as I understand it works either for structural relaxations or non-complete SCF when max_sexonds was used. What am I missing? Thank you! -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
