hello, I am trying to finish up a new RNA structure using the 2016 python scripts. XPLOR-NIH version 2.53, installed on NMRBOX.
I have been running the scripts in parallel, both the fold and refine scripts with no issue until today. I had just finished up a set of calculations, went through my nmr data to clear out noe violations, updated my NOE table and restarted my calcs. For some reason now, 3-4 of the structures in the run will no longer calculate and when I check log files, there is this error message: "xplorwrapproc_slave: Fatal error: slave timeout waiting for parent. 0 !-2775061" During the folding script, the error pops up right after line 261 fold_TAR.py(261): protocol.fixupCovalentGeom(maxIters=100, useVDW=1) This error only pops up for a couple structures )~4%) while the remaining run with no issue. This error is showing up on both the folding and refinement scripts and seems to scale with the number of structures I calculate. If I calculate 100, I have 4 failed structures, 200 total, 8 failures. Furthermore, the overall XPLOR run will no longer exit on its own and will not go through the statistics calculations. It is very strange. I am running these calculations on NMRBOX, and the issue just started today; yesterday I was running with no issue. I am reaching out to the NMRBOX team also, maybe it is on their end. But I am still curious as to what the error means. thanks matt ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
