ERROR: Constraint failure in RATTLE algorithm for atom

From: snoze pa (snoze.pa_at_gmail.com)
Date: Sun Jan 31 2010 - 12:41:16 CST

Dear NAMD Users,
 I am getting following message after 150ps. I am slowly heating the
system 10 degree each step using langevinPiston=off(position
restrained). Once the temperature reach to ~300 then I am using
langevinPiston=on(equilibrate volume with Ps restrained). There was no
problem in minimization step and also no problem to heat the stem upto
300K. But when i switch on the langevinPiston, then in first step the
program crashes. Any help. Here is the log from output.
Thank you.

WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000
WRITING COORDINATES TO DCD FILE AT STEP 149000
WRITING COORDINATES TO RESTART FILE AT STEP 149000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 149000
FINISHED WRITING RESTART VELOCITIES
PRESSURE: 150000 -20868.1 -753.8 -87.3831 -18.842 -21929.7 47.2897
-121.826 365.06 -20885.7
GPRESSURE: 150000 -886.773 -754.469 -127.918 53.9619 -1912.01 46.3224
-103.401 413.984 -941.377
PRESSAVG: 150000 -867.037 63.7198 4.78595 4.31761 -908.795 -15.3441
3.56402 -42.413 -842.085
GPRESSAVG: 150000 -867.026 63.9495 4.23524 4.54512 -908.579 -15.2125
3.47862 -42.9931 -842.048
TIMING: 150000 CPU: 32975.4, 0.22183/step Wall: 34250,
0.231925/step, 0 hours remaining, 188.998566 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY MISC
       KINETIC TOTAL TEMP POTENTIAL
  TOTAL3 TEMPAVG PRESSURE GPRESSURE
VOLUME PRESSAVG GPRESSAVG

ENERGY: 150000 182.5256 717.3246 497.8187
26.5834 -742215.0194 68722.1145 9.2023
0.0000 122665.0509 -549394.3993 298.8570
-672059.4502 -549182.6396 299.2485 -21227.8216
-1246.7204 2145766.1747 -872.6388 -872.5510

WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000
WRITING COORDINATES TO DCD FILE AT STEP 150000
WRITING COORDINATES TO RESTART FILE AT STEP 150000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 150000
FINISHED WRITING RESTART VELOCITIES
TCL: Writing to files with basename heat_P.
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 150000
WRITING COORDINATES TO OUTPUT FILE AT STEP 150000
WRITING VELOCITIES TO OUTPUT FILE AT STEP 150000
TCL: Setting parameter langevinPiston to on
TCL: Running for 50000 steps
PRESSURE: 150000 -20866.6 -752.592 -86.0463 -17.6343 -21927 43.801
-120.489 361.571 -20886
GPRESSURE: 150000 -886.976 -754.996 -127.754 53.4342 -1912.39 46.4006
-103.236 414.062 -941.767
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY MISC
       KINETIC TOTAL TEMP POTENTIAL
  TOTAL3 TEMPAVG PRESSURE GPRESSURE
VOLUME PRESSAVG GPRESSAVG

ENERGY: 150000 182.5256 717.3246 497.8187
26.5834 -742215.0194 68722.1145 9.2023
0.0000 122655.5580 -549403.8922 298.8338
-672059.4502 -549189.2030 298.8338 -21226.5007
-1247.0458 2145766.1747 -21226.5007 -1247.0458

ERROR: Constraint failure in RATTLE algorithm for atom 1!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 14!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 242!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 133!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 653!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.
====================================================

WallClock: 34272.710938 CPUTime: 32997.367188 Memory: 189.001984 MB
Charmrun> Graceful exit.

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