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Memory exhaustion by cell optimization Date: 2020/03/28 20:46 Name: Hikaru Sawahata   <sawahata@cphys.s.kanazawa-u.ac.jp> Dear OpenMX developers, Hi, I have a trouble. I computed the super cell system Atoms.Number = 16 in ISSP supercomputer systemB. When I use cell optimization "OptC5", the calculation stopped at MD step =150 - 160. This problem may be caused by memory limit exceeded (resources_used.mem is over 100GB). Please let me know how to avoid this problem. Do you have any idea? Best regards, Hikaru Sawahata

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Re: Memory exhaustion by cell optimization ( No.1 ) Date: 2020/03/28 21:16 Name: Mitsuaki Kawamura  <mkawamura@issp.u-tokyo.ac.jp> Dear Hikaru Sawahata Hello, The solutions I know are 1, Increase nodes 2, Decrease MPI processes and increase OpenMP threads Best regards, Mitsuaki Kawamura (ISSP, U-Tokyo) Re: Memory exhaustion by cell optimization ( No.2 ) Date: 2020/03/28 23:15 Name: T. Ozaki Hi, The advice by Dr. Kawamura can be effecitve. However, a more effetictive way is to reduce the number of MPI processes per node, while keeping a signle OMP thread. Also, even if your job is terminated, you can exactly restart the optimization using the dat# file which allows us to restart with a set of exactly same parmereters such as the approximate Hessian and variable prefactors generated during the optimization. The optimization will start from the terminated optimization step with the dat# file. See http://www.openmx-square.org/openmx_man3.9/node52.html Regards, TO

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