From: bo baker (bo.bybaker_at_gmail.com)
Date: Fri Mar 24 2006 - 15:42:47 CST
Hello, NAMD:
I submitted the protein-membrane-water system to NAMD for a production
run. I has been running fine, until reach to 53200 timestep. The run
just stops there, and does not go further. Here is details of the last
step from the .log file:
TIMING: 532000 CPU: 1.41196e+06, 3.89498/step Wall: 1.41255e+06,
4.00398/step, 142.364 hours remaining, 0 kB of memory in use.
ENERGY: 532000 14506.3683 16443.6729 4714.3435
144.7458 -130123.1078 5814.1059 0.0000
0.0000 42588.2680 -45911.6035 306.9037
-45371.9327 -45361.8119 308.3844 1289.8041
-145.7511 449606.5801 -38.0757 -38.0907
Here is showing the previous timestep:
TIMING: 402500 CPU: 917345, 3.80038/step Wall: 917753, 3.80039/step,
271.833 hours remaining, 0 kB of memory in use.
ENERGY: 402500 14621.1298 16659.3424 4719.6704
150.1985 -129866.4946 5946.3142 0.0000
0.0000 42880.1922 -44889.6471 309.0074
-44340.6312 -44352.6845 310.4760 2405.3383
250.0970 448324.8548 -61.7608 -62.3258
I use NMAD 2.6.1, and run it in a Mac OSX 10.3. The computer has
running spaces. I am wondered why the MD stopped. What could be the
cause?
Thank you for your suggestion.
Regards
Bo
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