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Messages - dua.harkishan@yahoo.com

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I have prepared an input for AIMD run of 20 steps. In the output file, I want to get the following information
lattice vector, coordinates, energy and stress tensor for each step.
However, from the input that I am running, I am not getting these information. And it seems a tedious task to get the coordinates and corresponding values from the movie tool at each snapshot. So kindly tell me how to obtain these values from the AIMD run. Attached with this message is the input file that I am running.

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I am trying to optimize one nanotube having 182 atoms using HSE functional with the help of LCAO calculator. Initially, I have submitted the job using m_file with two nodes (8 proc each. One node having 128 GB RAM and other node having 96 GB RAM). However, the job terminated with the following message "=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES=   PID 244987 RUNNING AT compute-0-1 =   EXIT CODE: 9 =   CLEANING UP REMAINING PROCESSES=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES". After that we have submitted the Job using four nodes with four processor each and RAMs are 128 GB, 96 GB, 64 GB and 64 GB and this time also the job terminated with the same error. Next, I have submitted the using three nodes except compute-0-1 and this time the job stopped without showing any error. I am attaching all the log files for your reference. Kindly help me in this regard.

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