Open AnguseZhang opened 1 year ago
reset_timestep
may help.
This doesn't seem to be the autotest's problem.
I didn't encounter this bug with cpu-version of DeepMD-Kit=2.1.5 and Lammps=20220623. Maybe something goes wrong with gpu-version of the new DeepMD-Kit?
Hi ,yuzhi, I met the same question. Do you solve the problem? Can you give me some hints
@AnguseZhang I think it will be helpful to add reset_timestep 0
after each minimize
command. Please help check it.
Summary When executing
dpgen autotest post property.json
to calculate interstitial properties, one may encounter such problem.After some efforts, I located the problem. In
dp_test_Al_autotest/confs/mp-134/interstitial_00/task.000001
,DP-GEN
launch aLAMMPS
task, whose main process is three successive minimizations for relaxed interstitial structure with DeePMD. Relavant settings for LAMMPS isNotice that we dump structures each 100 steps and print potential energy each 100 steps. The problem is that in LAMMPS
23 Jun 2022 - Update 1
the recorded information fordump
andthermo
is not synchronous if you set up multiple successive simulations.Logfile for the third minimizaton is
As we can see, since thermo frequency is 100, energy information will be printed at 1100, 1200, 1300... etc. steps.
However, when we look at
dump.relax
which restores structure information bygrep -A 1 "TIMESTEP" dump.relax
, we can see information will be printed at 1017, 1117, 1217 steps. This will cause error fordpgen autotest
.This behavior is relevant to LAMMPS version. I then tried DeePMD-kit 2.1.1 with LAMMPS (29 Sep 2021 - Update 3), and run the same minimization. Dumped file is like
DPGEN Version and Platform DP-GEN 0.10.6, DeePMD-kit 2.1.5-cuda11, LAMMPS
23 Jun 2022 - Update 1
.Job submission and computing cluster configuration
DP-GEN runs on MacOS and Linux.
Expected Behavior
This has been described.
Actual Behavior
This has been described.
Steps to Reproduce
About DP-GEN autotest:
unzip dp_test_Al_autotest.zip; cd dp_test_Al_autotest; dpgen autotest post property.json
;About LAMMPS:
unzip dp_test_Al_autotest.zip; dp_test_Al_autotest/confs/mp-134/interstitial_00/task.000001; lmp -i in.lammps
;**Further Information, Files, and links dp_test_Al_autotest.zip