No output and no error when ‘dump_modify every/time’ command is used ( 24 Mar 2022 version).
The following lines are part of my script:
…
variable t file tmp.times
variable s equal next(t)
dump 1 all custom 100 all-*.lammpstrj id type x y z
dump_modify 1 every/time v_s
run 20000
undump 1
…
Similar scripts work well when using the ‘dump_modify every’ command:
…
variable t file tmp.timesteps
variable s equal next(t)
dump 1 all custom 100 all-*.lammpstrj id type x y z
dump_modify 1 every v_s
run 20000
undump 1
…
Are there still some problems with the “dump_modify every/time” command ?
Looking forward to your reply.
Most likely you are not using it correctly. But it is impossible to make a proper assessment because crucial information is missing. I suggest you modify one of the example inputs of the LAMMPS distribution to reproduce the issue and provide the modified file and the corresponding tmp.timesteps file as well.
It looks like you are subject to an uninitialized data bug that is fixed in the current development branch but not yet available in a released version.
There will be a new patch release of LAMMPS this week, probably tomorrow that will include this bugfix.
This new version will produce the expected output:
$ head -4 all-{???,????,?????}.lammpstrj
==> all-831.lammpstrj <==
ITEM: TIME
0.01001004133219757
ITEM: TIMESTEP
831
==> all-3344.lammpstrj <==
ITEM: TIME
0.1000540304000143
ITEM: TIMESTEP
3344
==> all-4726.lammpstrj <==
ITEM: TIME
0.4000098673391261
ITEM: TIMESTEP
4726
==> all-6082.lammpstrj <==
ITEM: TIME
1.000002447406801
ITEM: TIMESTEP
6082
==> all-8823.lammpstrj <==
ITEM: TIME
2.500186489365225
ITEM: TIMESTEP
8823
==> all-10855.lammpstrj <==
ITEM: TIME
4.000563271936227
ITEM: TIMESTEP
10855