FATAL ERROR: Singular matrix in routine ludcmp

From: Natasha Gupta (ngupta.r_at_gmail.com)
Date: Fri Sep 01 2017 - 18:41:24 CDT

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Hi all,

I am seeing the following error during minimization. Has anyone seen this
before? I do not see a fix for this online. Any advice would be appreciated.

TCL: Minimizing for 5000 steps
Info: useSync: 1 useProxySync: 0
ETITLE: TS BOND ANGLE DIHED IMPRP
              ELECT VDW BOUNDARY MISC
 KINETIC TOTAL TEMP POTENTIAL TOTAL3
     TEMPAVG PRESSURE GPRESSURE VOLUME
PRESSAVG GPRESSAVG

ENERGY: 0 919.9161 206.4764 67.9336 0.0022
         -8287.7626 -nan 0.0000 0.0000
0.0000 -nan 0.0000 -nan -nan
    0.0000 -nan -nan 31416.0000 -nan
          -nan

OPENING EXTENDED SYSTEM TRAJECTORY FILE
MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL
FATAL ERROR: Singular matrix in routine ludcmp

FATAL ERROR: Singular matrix in routine ludcmp

ENERGY: 1 919.9161 206.4764 67.9336 0.0022
         -8289.3322 -nan 0.0000 0.0000
0.0000 -nan 0.0000 -nan -nan
    0.0000 -nan -nan 31416.0000 -nan
          -nan

MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM
LINE MINIMIZER REDUCING GRADIENT FROM nan TO nan
FATAL ERROR: Singular matrix in routine ludcmp

FATAL ERROR: Singular matrix in routine ludcmp

Regards,
Natasha

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