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Dear Krishnendu,<br>
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The number of atoms by itself cannot tell you much. You need to know the types of atoms; the cut off energy to be used, and k point grid. Also what is the acceptable time for you to finish a calculation?
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I can safely say that Linux, Intel MKL, and an MPI application will be needed. <br>
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Yasser <br>
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Get <a href="https://aka.ms/ghei36">Outlook for Android</a></div>
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From: Krishnendu Mukherjee<br>
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Sent: Wednesday, 8 November, 16:31<br>
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Subject: [Pw_forum] Computer Specification for running QE<br>
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To: pw_forum@pwscf.org<br>
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Dear Experts,<br>
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Can you please let me know whether we always need a supercomputer to run Quantum Espresso (QE) or a Personal Computer can do the job. If Personal Computer is sufficient to run QE can you kindly let me know the required configuration: Required RAM, processor
speed, operating system (LINUX or Windows), serial or parallel computation. If any other important capability is required.<br>
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The number of atoms required for my calculation is 50-100. And I want to calculate both electronic and vibrational free energy.<br>
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Thanking you,<br>
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Yours sincerely,<br>
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Krishnendu Mukherjee<br>
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-- <br>
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Dr. Krishnendu Mukherjee,<br>
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Principal Scientist,<br>
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CSIR-NML,<br>
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Jamshedpur.<br>
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