Hello! I am trying to make relax computation of some cluster using PWSCF 6.1 (svn rev. 13369) on JSCC RAS supercomputer. I start relax with max_seconds determined, then it stops after reaching defined time value, so I edit .in file and set restart_mode='restart' instead of 'from_scratch" and start the computation again. I am getting the following error message: ==== from rdiaghg : error # 114 problems computing cholesky ==== If I simply extract last geometry from .out, clear tempdir and start new computation with restart_mode='from_scratch', it works fine. Though with previous tasks I already used such restarts and all was OK.
What am I doing wrong? ------------------------ Best regards, Denis E. Zavelev Researcher, PhD Chem. Laboratory of catalytic nanotechnologies TIPS RAS
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