From: Collin Nisler (cnisler_at_uchicago.edu)
Date: Fri Dec 02 2022 - 10:21:14 CST
Hello NAMD mailing list, I saw some similar discussions about this topic but nothing regarding this particular issue. I ran out of scratch space in the middle of a run, and the output of the log file looks like this:
PRESSURE: 68800950 -58.3105 -62.6528 69.6044 -62.6528 147.068 -31.9313 69.6044 -31.9313 -66.2698
GPRESSURE: 68800950 -63.9582 -86.9157 115.89 -91.6053 165.422 -101.241 47.5551 -45.9184 2.22279
PRESSAVG: 68800950 -61.8699 22.772 8.63488 22.772 -46.7047 28.4571 8.63488 28.4571 4.35764
GPRESSAVG: 68800950 -63.9626 16.8961 7.61863 22.8471 -43.3447 27.5754 9.58984 28.387 6.92415
ENERGY: 68800950 5221.9152 26651.4812 18972.3235 346.9468 -560309.6766 32807.5852 0.0000 0.0000 107498.2178 -368811.2069 302.8579 -476309.4247 -368238.5517 301.4446 7.4958 34.5622 1652816.1789 -34.7390 -33.4611
WRITING COORDINATES TO DCD FILE Dec-Myr-Ole-Dag-Bilayer-mineq01i.dcd AT STEP 68801000
WRITING COORDINATES TO RESTART FILE AT STEP 68801000
FATAL ERROR: Error on write to binary file Dec-Myr-Ole-Dag-Bilayer-mineq01i.restart.coor: Disk quota exceeded
[Partition 0][Node 0] End of program
I was planning on using the Dec-Myr-Ole-Dag-Bilayer-mineq01i.restart.coor.old file to restart, since it presumably began to write the new one but didn't finish, but using the current (not .old) .vel and .xsc files. The current .xsc file shows a timestep of 68800000. Would this be the proper way to restart the simulation? Is there some way I can be certain, once it begins running, that it was restarted properly, since I'm assuming the pressure and/or temperature won't show any obvious discontinuities even if I used the wrong files? Thanks very much for the help.
Collin
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