Segmentation fault error with 'nan' pressure and energy

From: Sadegh Faramarzi Ganjabad (safaramarziganjabad_at_mix.wvu.edu)
Date: Tue May 30 2017 - 16:17:12 CDT

Dear NAMD users,

I have seen couple of posts with the same topic, but still can't figure it
out. I am trying to minimize a membrane protein system prier to run FEP/TI
calculations. So, a part of my protein has a dual topology. I get
'Segmentation fault' with no further explanation. In my log file there are
'not a number, nan' values for pressure and energy. Here is a part of my
log file

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

ENERGY: 10 2846.5220 11429.2936 nan 185.1025
        -94079.6680 9999999999.9999 0.0000 0.0000
0.0000 nan 0.0000 nan nan
    0.0000 nan nan 450474.3936 nan
           nan

MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL
PRESSURE: 11 nan nan nan nan nan nan nan nan nan
GPRESSURE: 11 nan nan nan nan nan nan nan nan nan
ENERGY: 11 3035.3700 11458.4002 nan 185.3481
        -94074.5040 9999999999.9999 0.0000 0.0000
0.0000 nan 0.0000 nan nan
    0.0000 nan nan 450474.3936 nan
           nan

MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL
PRESSURE: 12 nan nan nan nan nan nan nan nan nan
GPRESSURE: 12 nan nan nan nan nan nan nan nan nan
ENERGY: 12 3266.8947 11491.0698 nan 185.6188
        -94067.9283 9999999999.9999 0.0000 0.0000
0.0000 nan 0.0000 nan nan
    0.0000 nan nan 450474.3936 nan
           nan

MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM
LINE MINIMIZER REDUCING GRADIENT FROM nan TO nan

There is nothing special about my configuration file. I have tested it on
other systems and it works file. Does anybody has a clue to this issue?

Thanks,
Sadegh

This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:20 CST