MD problems

From: jose correa (corrjose_at_gmail.com)
Date: Sun Jul 20 2008 - 21:37:13 CDT

Dear NAMD users
I have the next problen:

Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 7.88861e-31 AT 9.94673
Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.61447e-15 AT 9.94673
Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 1.65436e-24 AT 10.0964
Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 1.86778e-14 AT 9.94673
Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-25 AT 9.99687
Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 6.36625e-16 AT 9.94673
Info: Entering startup phase 8 with 55800 kB of memory in use.
Info: Finished startup with 98972 kB of memory in use.
TCL: Running for 15000 steps
PRESSURE: 0 nan nan nan nan nan nan nan nan nan
GPRESSURE: 0 nan nan nan nan nan nan nan nan nan
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY
MISC KINETIC TOTAL TEMP
TOTAL2 TOTAL3 TEMPAVG PRESSURE
GPRESSURE VOLUME PRESSAVG GPRESSAVG

ENERGY: 0 184.3095 1054.8124 1620.9444
48.0266 -210524.8042 16394844.9012 0.0000 0.0000
99999999.9999 99999999.9999 99999999.9999 99999999.9999
99999999.9999 99999999.9999 99999999.9999 99999999.9999
969924.5405 99999999.9999 99999999.9999

ERROR: Constraint failure in RATTLE algorithm for atom 4752!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 4576!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 4827!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 4772!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 6948!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 7048!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 4580!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.
==========================================
WallClock: 459.591002 CPUTime: 458.040000 Memory: 178020 kB
Program finished.
Could somebody help me?.
Best wishes
Jose Correa-Basurto

Department of Biochemistry and Pharmacology, Escuela Superior de Medicina,
Instituto Politécnico Nacional, México. Plan de San Luis Y diaz Mirón S/N,
Col. Casco de Santo Tomas, Mexico city, México. CP: 11340. Tel/Fax; (+5255)
57296000 Ext 62747 and 62767 e:mail: josecorreabasurto_at_hotmail.com or
jcorreab_at_ipn.mx, corrjose_at_gmail.com
website: http://farmacologiacomputacional.blogspot.com/

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