SegFault in QM/MM run

From: Gerard Rowe (GerardR_at_usca.edu)
Date: Wed Aug 01 2018 - 08:59:37 CDT

I am able to successfully run a simulation with QM/MM enabled thanks to the latest build, but I'm now running into a new problem. I am able to minimize a protein structure using hybrid QM/MM, but when I add in some equilibration steps, the program crashes without an error message after one MD cycle. At that time, STDOUT reports a segmentation fault.

I'm using the precompiled binaries for multicore NAMD on a single node (7-31-2018 build).

The last lines in the output are:

TCL: Running for 10000 steps
Info: List of ranks running QM simulations: 0.
QMENERGY: 0 1.0000 386.2360 270.3285

ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG

QMETITLE: TS QMID ENERGY PMECORRENERGY

ENERGY: 0 5827.7614 4238.7191 2678.4203 41.0094 -193548.0000 19565.8243 0.0000 270.3285 36911.1885 -124014.7485 299.3964 -160925.9370 -124009.6314 299.3964 214.4213 -2708.4585 453445.9585 214.4213 -2708.4585

OPENING EXTENDED SYSTEM TRAJECTORY FILE
QMENERGY: 1 1.0000 381.5410 326.0533

Thanks,

Gerard

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