Please read carefully how to ask questions on the pw_forum: https://www.quantum-espresso.org/forum
In particular: - which version of QE do you use? - provide all input and output files (so that we can reproduce your problem) Moreover: - make sure you have enough disc space to write the data for restart - make sure that the code has enough time to write the data to disc (i.e. compare max_seconds with the total time of the job) Once all this is clarified, the QE developers can have a closer look at your problem. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of ?? <[email protected]> Sent: Sunday, April 11, 2021 3:47:21 AM To: users Subject: [QE-users] Error happens after setting max_seconds in turbo_davidson.x Dear QE users, I am trying to use "restart" function for turbo Davidson calculation. So the "max_second" was specified in the input files of turbo_davidson.x which is shown as below: &lr_input prefix='Mo_O', outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2' restart=.false. max_seconds = 144000, / &lr_dav if_dft_spectrum= .false. num_eign = 16, num_init = 32, num_basis_max = 80, residue_conv_thr = 1.0D-4, start = 0.0, finish = 6, step = 2.0D-4, broadening = 0.005, reference = 0.5, p_nbnd_occ = 8, p_nbnd_virt = 8, poor_of_ram = .false. poor_of_ram2 = .true. But error happened at the end of calculation (max_second is reached) when writing data for restart. The error message: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (22): error opening ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... It will be very appreciated if you can solve my problem for me. Thanks. Best, Weijie Zhou ---------------------------------------------------------------- Weijie Zhou PhD student University of Leeds UK
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