Hi,
I re-run input file ("Water Molecule Sample Input File") from the page"Getting Started":
http://nwchemgit.github.io/index.php/Release61:Getting_Started
Command ~$ which nwchem gives: /usr/bin/nwchem , so to run input file I was using command:
mpirun -np 8 /usr/bin/nwchem h2o.nw each time changing np to 1,2,4 and 8
Results:
np=1 cpu: 15.2s wall:19.1s
np=2 cpu: 12.5s wall:24.4s
np=4 cpu: 12.5s wall:25.9s
np=8 cpu: 21.7s wall:80.9s
Since I am new to NWChem, how (and where) can I learn how to optimally run the program?
Do I have to provide any particular additional data/files?
Thank you
P.S: Bellow is copy/paste of "GA Statistics" for the last run (np=8):
NWChem Input Module
-------------------
Summary of allocated global arrays
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.77e+04 1.77e+04 1.03e+05 3.82e+04 4.54e+04 2586 0 0
number of processes/call 1.54e+00 1.70e+00 1.83e+00 3.59e+00 0.00e+00
bytes total: 5.29e+07 2.23e+07 1.47e+07 8.03e+04 0.00e+00 0.00e+00
bytes remote: 1.95e+07 8.01e+06 9.97e+06 -3.06e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 55952 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 26 51
current total bytes 0 0
maximum total bytes 1062168 22510080
maximum total K-bytes 1063 22511
maximum total M-bytes 2 23
Total times cpu: 21.7s wall: 80.9s
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