From: Nicholas M Glykos (glykos_at_mbg.duth.gr)
Date: Mon Aug 22 2011 - 12:01:26 CDT
Dear Developers,
For one of our simulations using the "NAMD CVS-2011-04-19 for
Linux-x86_64-CUDA" version of NAMD, we noted that with a starting timestep
of 1,618,870,000 everything was normal, but when after a restart we had a
firsttimestep of 1,706,400,000 NAMD exits immendiately with the messages :
________________________________________________________________________________
....
ENERGY: 1706400000 50.2862 137.7960 159.6619
0.0000 -19658.9664 2519.5474 0.0000 0.0000
3607.8366 -13183.8383 319.4415 -16791.6749 -13173.9736
319.4415 72.7972 178.7218 58411.0720 72.7972
178.7218
OPENING EXTENDED SYSTEM TRAJECTORY FILE
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP -2088567296
CLOSING EXTENDED SYSTEM TRAJECTORY FILE
WRITING COORDINATES TO OUTPUT FILE AT STEP -2088567296
COORDINATE DCD FILE WAS NOT CREATED
The last position output (seq=-2) takes 0.020 seconds, 8.199 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP -2088567296
The last velocity output (seq=-2) takes 0.018 seconds, 8.088 MB of memory in use
====================================================
WallClock: 4.161857 CPUTime: 0.940058 Memory: 8.088730 MB
________________________________________________________________________________
It looks like a signed/unsigned issue, although I fail to see any
'special' (limit-wise) number in the range 1,618,870,000-1,706,400,000.
Best regards,
Nicholas
--
Dr 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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