From: Chen, Charles (tianle2_at_illinois.edu)
Date: Wed Dec 08 2021 - 18:29:27 CST
Hi all,
I met the error below when I was running the multiple-walkers well tempered metadynamics on Bluewaters using NAMD multiple replicas command. This error doesn’t occur when I’m running it locally.
PRESSURE: 14900 165.818 32.0473 96.3789 32.0472 93.0259 63.3578 96.3987 63.2398 -120.193
GPRESSURE: 14900 237.909 82.3999 126.401 6.54658 79.4216 91.6139 -7.79121 -15.4643 -111.415
PRESSAVG: 14900 26.6987 22.6925 3.52913 22.6925 -40.332 44.4638 3.54672 44.3461 25.1859
GPRESSAVG: 14900 27.1223 24.4305 -0.314488 19.6683 -41.3996 45.8549 4.38262 44.7667 25.9748
ENERGY: 14900 7080.8974 30714.1732 23059.9734 790.8973 -428728.8649 15038.4413 0.0000 0.2595 96928.7547 -255115.4681 308.7958 -352044.2228 -254524.9638 309.0026 46.2170 68.6387 1419284.3254 3.8509 3.8992
REPLICA 0 FATAL ERROR: Error in the collective variables module (see above for details): Cannot allocate memory
colvars: Error: trying to access an output stream from a multi-threaded region (bug). For a quick workaround, use "smp off" in the Colvars config.
FATAL ERROR: Error in the collective variables module (see above for details): Cannot allocate memory
aprun: Apid 109244138: Caught signal Terminated, sending to application
I also have my namd configuration files attached.
-Tianle
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