Sufficiently large values for 'firsttimestep' can lead to immediate simulation abort.

From: Nikolaos Glykos (glykos_at_mbg.duth.gr)
Date: Sun Apr 08 2012 - 12:25:15 CDT

 Dear Developers,

 This is just to mention again an unexpected NAMD behavior when large
 initial
 values of 'firsttimestep' are used. Excerpts from a log file
 illustrating the
 issue follow :

 __________________________________________________________________________________

 ...
 Info: NAMD 2.9b2 for Linux-x86_64-multicore-CUDA
 ...
 Info: DCD FIRST STEP 1666100400
 Info: FIRST TIMESTEP 1666100000
 ...
 ETITLE: TS BOND ANGLE DIHED ...
 ENERGY: 1666100000 134.8295 332.0096 441.0666 ...

 OPENING EXTENDED SYSTEM TRAJECTORY FILE
 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP -2128867296
 CLOSING EXTENDED SYSTEM TRAJECTORY FILE
 WRITING COORDINATES TO OUTPUT FILE AT STEP -2128867296
 COORDINATE DCD FILE WAS NOT CREATED
 The last position output (seq=-2) takes 0.036 seconds, 59.082 MB of
 memory in use
 WRITING VELOCITIES TO OUTPUT FILE AT STEP -2128867296
 The last velocity output (seq=-2) takes 0.033 seconds, 59.215 MB of
 memory in use
 ====================================================

 WallClock: 0.884799 CPUTime: 0.884800 Memory: 59.214844 MB
 Program finished.

 __________________________________________________________________________________

-- 
             Nicholas M. Glykos, Department of Molecular Biology
      and Genetics, Democritus University of Thrace, University Campus,
   Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) 
 +302551030620,
     Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/~glykos/

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