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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