Hello, I have set up parallel structure calculations using no-password ssh networking to other machines on a local network. However, there are a few things about the setup that do make it slightly inefficient and I'm wondering if there are common work-arounds known to more experienced Xplor-nih and Unix users. Here are 3 particular complications I've had:
1) If I terminate a running Xplor-nih calculation with ctrl+c in unix, neither the local nor the server machines actually stop performing Xplor-nih calculations on any of their processors. I have to manually kill -9 each instance of Xplor-nih on each processor. If the calculations terminate normally (the script is allowed to finish) then Xplor-nih does stop on all processors of all machines. 2) The way the calculations are distributed between processors is not weighted to the speed of the processors so some computing time is lost. For example, the local machine (a 4-CPU power mac) finished the first 50 calculations at 7:20 pm, while the two 2-CPU imacs finished their respective 25 calculations at 8:04 pm. I don't suppose there's an easy way to increase the efficiency of this workload distribution (i.e. send some work back to the faster CPU system when it's done with the first 50). 3) In order to get the network parallel processing to work, all machines needed an identical directory structure, and the resulting structure files get stored on the individual machines rather than just on the local machine. I'm not sure there's an easy way to avoid the directory structure issue, but maybe it's possible to get the python script to output structures back over the network to the local machine to avoid having to scp the files after the calculations are all done (not really a big deal, just thought I'd ask though). Thanks for your time, Tyler
