* [Comm] Nsteps
@ 2002-12-28 16:50 Dmitry Kovalsky
0 siblings, 0 replies; only message in thread
From: Dmitry Kovalsky @ 2002-12-28 16:50 UTC (permalink / raw)
To: community
Hi there
Happy new year to everybody
I have setuped calculation with nsteps = 250000
I had 2 crashes (electrecity-related) thus I have 3 runs.
When I check the lastest tpr file
gmxdump -s eq_3.tpr |grep nstep
nsteps = 136000
dynamics finished successfully
gmxdump -f eq_3.trr |tail -1|grep step
gives
natoms= 36601 step= 136000 time= 500 lambda= 0
but in log file I read that the last step was
135000
the frequency of witting log and trr is equal, every 500 steps.
Why?
It there an unique word, phrase, etc written in log file that tells that whole
job finished successfully.
--
Sincerely yours,
Ph.D. Student Dmitry Kovalsky
Institute of Molecular Biology & Genetics
150 Akad. Zabolotnogo Street,
Kiev-143, 03143
UKRAINE
E-mail: dikov@imbg.org.ua
Fax: +380 (44) 266-0759
Tel.: +380 (44) 266-5589
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2002-12-28 16:50 [Comm] Nsteps Dmitry Kovalsky
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