I am using the temper command to run a replica exchange test. A test case input file is as attached. The case is performed on two platforms (both are MPI-enabled linux-based HPC). When one (PBS) handles the run successfully, the case in the other system(LSF) stopped after the temper and seems to halt in queue. I need to manually kill the job for a forced exit. I am puzzled for the different outcomes generated by the identical input…
The last part of console output is as followed:
Pair time () = 1478.06 (59.2356)
Bond time () = 0.565722 (0.0226723)
Kspce time () = 467.286 (18.7273)
Neigh time () = 34.9575 (1.40098)
Comm time () = 227.232 (9.10673)
Outpt time () = 4.67559 (0.187382)
Other time (%) = 282.442 (11.3193)
the usual output for the FFT/Nlocal/and etc., are not seen.
So, I am wondering if I should add any command after the temper,in order to let lammps notice the end of simulation? Or it is actually calculating something or even falling into a infinite loop?
Any input/comment is greatly appreciated. Thank you for the time and efforts.
I am using the temper command to run a replica exchange test. A test case
input file is as attached. The case is performed on two platforms (both are
MPI-enabled linux-based HPC). When one (PBS) handles the run successfully,
the case in the other system(LSF) stopped after the temper and seems to halt
in queue. I need to manually kill the job for a forced exit. I am puzzled
for the different outcomes generated by the identical input....
The last part of console output is as followed:
Pair time (\) = 1478\.06 \(59\.2356\)
Bond time \() = 0.565722 (0.0226723)
Kspce time (\) = 467\.286 \(18\.7273\)
Neigh time \() = 34.9575 (1.40098)
Comm time (\) = 227\.232 \(9\.10673\)
Outpt time \() = 4.67559 (0.187382)
Other time (%) = 282.442 (11.3193)
the usual output for the FFT/Nlocal/and etc., are not seen.
So, I am wondering if I should add any command after the temper,in order to
let lammps notice the end of simulation? Or it is actually calculating
something or even falling into a infinite loop?
are you using the latest version of LAMMPS on both machines?
“BACKWARD COMPATIBILITY issues: The pair style lj/cut/coul/long/tip4p was changed to lj/cut/tip4p/long to be shorter and more consistent with other pair style names.”
"BACKWARD COMPATIBILITY issues: The pair style lj/cut/coul/long/tip4p was
changed to lj/cut/tip4p/long to be shorter and more consistent with other
pair style names."
Is there a change of the tip4p pair style format?
please check with 'lmp_linux -h'
whether any tip4p style is included
and what they are named.
Thank you so much for walking me through, yet I am still in trouble. I have lj/cut/tip4p/long installed, but my lammps still does not recognize this pair style. My installed packages are: