Hello,
I have been attempting a simple minimize-warmup-dynamics run and seem to be
running into a problem with both SANDER and PMEMD. My latest trial
minimizes fine, warms up fine but as the dynamics run is attempted it fails
on:
| ERROR: I could not understand line 2597
412.9567261 427.1826530-780.4936416
Inspection of the warmup RST file shows at about 2500 lines in some values
start to get replaced with ************* which i assume is out of bounds
and is probably not a good thing?
A snippet of the lines around 2597 is provided below, which I hope someone
can make sense of. It looks as if it might be truncated?
Any assistance in debugging this issue would be appreciated. If any other
files/data is required please let me know.
Cheers
Sebastian
#2593 257.1805567-528.2367268-444.9692126
256.9471929-529.0057052-445.4892562
#2594 256.8577833-527.4947729-445.4806356 43.6605141************-434.8871451
#2595 44.2250793************-434.1936197 44.2480307************-435.4451839
#2596 412.6852857 427.0267764-781.3982158 412.8794929
427.8472681-781.8513259
#2597 2412.9567261 427.1826530-780.4936416
#2598 -0.0202241 0.0943666 0.0256466 0.0981800 1.1230129 0.0066675
#2599 0.1230595 1.6306408 -0.2875337 -0.6647677 -0.1024446 0.8302038
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Received on Sun Apr 28 2013 - 17:30:02 PDT
