From: Natasha Gupta (ngupta.r_at_gmail.com)
Date: Thu Sep 07 2017 - 11:24:29 CDT
Hi,
I am seeing the following error when trying to minimize my system. Has
anyone seen this before or do you have suggestions for how to troubleshoot?
TCL: Minimizing for 5000 steps
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY
MISC KINETIC TOTAL TEMP
POTENTIAL TOTAL3 TEMPAVG PRESSURE
GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 83.0912 23.6444 67.9336
0.0022 -7726.4852 -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 6 ATOMS WITH BAD CONTACTS DOWNHILL
ENERGY: 1 83.0912 23.6444 67.9336
0.0022 -7730.7742 -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
Regards,
Natasha
This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:38 CST