Re: Query regarding colvar distanceZ

From: Peter Mawanga (peter.mawanga.lagos_at_gmail.com)
Date: Mon Dec 26 2016 - 09:07:18 CST

Hello Joshua

The load balancing doesn't start for *distanceZ* case, hence I am not
getting any colvars.traj output either. This is the error:

PRESSURE: 0 -2045.01 -9.4077 22.7297 -9.4077 -29.1219 -2.91884 22.7297
-2.91884 1.2482
GPRESSURE: 0 -2045.01 -9.4077 22.7297 -9.4077 -29.1219 -2.91884 22.7297
-2.91884 1.2482
ETITLE: TS BOND ANGLE DIHED IMPRP
              ELECT VDW BOUNDARY MISC
 KINETIC TOTAL TEMP POTENTIAL TOTAL3
     TEMPAVG PRESSURE GPRESSURE VOLUME
PRESSAVG GPRESSAVG

ENERGY: 0 7.0528 11.4618 0.0000 0.0000
           -75.4197 -155137.7401 0.0000 0.0000
23072.9575 -132121.6877 309.2266 -155194.6452 -131515.7116
      309.2266 *-690.9601* *-690.9601* 3468098.5652
*-690.9601* *-690.9601*

OPENING EXTENDED SYSTEM TRAJECTORY FILE
ERROR: Atom 2684 velocity is -312318 -220584 242621 (limit is 1200, atom 11
of 43 on patch 345 pe 8)
ERROR: Atoms moving too fast; simulation has become unstable (1 atoms on
patch 345 pe 8).
ERROR: Atom 51 velocity is 311893 220572 -242609 (limit is 1200, atom 7 of
43 on patch 355 pe 8)
ERROR: Atoms moving too fast; simulation has become unstable (1 atoms on
patch 355 pe 8).
ERROR: Exiting prematurely; see error messages above.

Whereas for the case of *distance* colvar:

PRESSURE: 0 -12.0398 -9.41329 22.7792 -9.41329 -29.1219 -2.91884 22.7792
-2.91884 1.2482
GPRESSURE: 0 -12.0398 -9.41329 22.7792 -9.41329 -29.1219 -2.91884 22.7792
-2.91884 1.2482
ETITLE: TS BOND ANGLE DIHED IMPRP
              ELECT VDW BOUNDARY MISC
 KINETIC TOTAL TEMP POTENTIAL TOTAL3
     TEMPAVG PRESSURE GPRESSURE VOLUME
PRESSAVG GPRESSAVG

ENERGY: 0 7.0528 11.4618 0.0000 0.0000
           -75.4197 -155137.7401 0.0000 0.0000
23072.9575 -132121.6877 309.2266 -155194.6452 -132107.7606
      309.2266 * -13.3045* * -13.3045* 3468098.5652
*-13.3045* *-13.3045*

OPENING EXTENDED SYSTEM TRAJECTORY FILE
LDB: ============= START OF LOAD BALANCING ============== 3.92203
LDB: ============== END OF LOAD BALANCING =============== 3.92287
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 3.96309
LDB: ============= START OF LOAD BALANCING ============== 5.12916
LDB: Largest compute 547 load 0.001950 is 0.2% of average load 0.822949
LDB: Average compute 0.000365 is 0.0% of average load 0.822949
LDB: Partitioning computes with target load 0.082295
LDB: Increased migratable compute count from 11400 to 11400
LDB: Largest unpartitionable compute is 0.001106
LDB: ============== END OF LOAD BALANCING =============== 5.1428

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