jayant james wrote:
Hi All!
i have been getting this messsage in my log file.
Started mdrun on node 0 Tue Apr 13 14:28:28 2010
Step Time Lambda
0 0.00000 0.00000
Energies (kJ/mol)
Angle G96Angle Proper Dih. Improper Dih. LJ-14
3.63316e+04 2.60311e+03 2.05878e+03 8.63051e+02 -4.53144e+01
Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip.
5.46208e+04 2.42763e+05 -4.16328e+03 -1.65989e+06 -2.39317e+05
Potential Kinetic En. Total Energy Temperature Pressure (bar)
-1.56418e+06 2.63757e+05 -1.30042e+06 3.00341e+02 -4.19843e+03
Cons. rmsd ()
9.18296e-06
DD step 9 load imb.: force 1.3%
DD step 99999 load imb.: force 2.1%
Step Time Lambda
100000 200.00002 0.00000
IT IS SOME THING TO DO WITH IMBALANCE. and the force increases with time!
I have a few questions based on this above report in my log file
1. Is this some serious problem?
2. Can I ignore this and proceed or do some thing to rectify the
problem, if so please tell me what?
Please read the manual, section 3.17.2, which explains dynamic load balancing,
what the output is, and what it means. Of particular interest is the second
paragraph on page 43.
-Justin
I am using gromacs 4.0.5 and using 4 nodes, Any help would be appreciated.
Thank you
Jayant James
--
Jayasundar Jayant James
www.chick.com/reading/tracts/0096/0096_01.asp
<http://www.chick.com/reading/tracts/0096/0096_01.asp>)
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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