Albert wrote:
Hello:
I submit MD jobs to cluster with the following scrips:
# @ job_name = gromacs_job
# @ class = kdm-large
# @ account_no = G07-13
# @ error = gromacs.out
# @ output = gromacs.out
# @ environment = COPY_ALL
# @ wall_clock_limit = 2:00:00
# @ notification = error
# @ notify_user = [email protected]
# @ job_type = bluegene
# @ bg_size = 128
# @ queue
mpirun -exe /opt/gromacs/4.5.4/bin/mdrun_mpi -args "-nosum -dlb yes -s
nvt" -mode VN -np 128
and it generate the following files;
gromacs.out
md.log
traj.trr
ener.edr
I check the tail of each file and cannot find the performance of my job,
such as: how long it will take to be finished. Does anybody have any
idea to fix this?
"mdrun -v" prints a running estimate of job completion time, otherwise there is
no indication of performance until the job is over and final statistics are
printed to the end of the .log file.
-Justin
--
========================================
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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