From NWChem
Viewed 2026 times, With a total of 2 Posts
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| 1:57:56 AM PST - Mon, Mar 4th 2013 |
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Hi everyone,
I have run an QMMM optimization with NWChem? the qmlink region contains 185 atoms and MM region (mm_solute and solvent) contains about 50,000 atoms. It is completed within 30 hours. I am very enjoyable this simulation, more and more like NWChem program, and I wish give my sincere thanks to the developers.
Now I have a little question about time analysis. At the end of main output file, we can see the total time:
Total times cpu: 99739.1s wall: 94377.0s
At the end of optimization output of mm region, we can the following line:
Number of calls Average times per call
Wall CPU
MD step 254 2131.533 2249.503
I think the total time 99739.1 is ONLY for 1 core. I use 16 cores in this simulation. However, the mm optimization time 2131.55 should for 16 cores. Am I right?
Thanks in advance.
Jingbo
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Edited On 1:59:17 AM PST - Mon, Mar 4th 2013 by Wjb0920
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Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Clicked A Few Times
Threads 2
Posts 43
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| 10:37:55 AM PDT - Wed, Jun 19th 2013 |
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We are glad to hear you are enjoying the code.
Total CPU/wall time should refer to a total execution time of your 16 core run, not just one core. I need to check regarding time statistics for mm optimization, there may be some issues due to the nature of QM/MM run.
Marat
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Just Got Here
Threads 1
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| 2:37:32 PM PST - Fri, Dec 27th 2013 |
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share input
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Can you please share your input. Just to get a scheme for how to do mine. So far I have had no luck. Please also include your prepare section to see how you created the topology and restart files if you had to.
Thank you
Philipa
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