nose-hoover coupling incompatible with -update gpu?

[rbedi]

Hi,
It looks like gmx is run with the -update gpu flag but this appears incompatible with Nose-Hoover temperature coupling as specified in the mdp file.

Would you recommend dropping -update gpu, using a different thermostat, or something else altogether?

Thanks so much!

Data prefix:  /usr/local/gromacs-gpu
Working dir:  /home/rishi/AbMelt/project/nivo/nivo
Command line:
  gmx mdrun -deffnm md_300 -ntomp 16 -nb gpu -pme gpu -update gpu -bonded cpu -pin on

Reading file md_300.tpr, VERSION 2025.1 (single precision)
Changing nstlist from 20 to 100, rlist from 1.22 to 1.349


-------------------------------------------------------
Program:     gmx mdrun, version 2025.1
Source file: src/gromacs/taskassignment/decidegpuusage.cpp (line 766)
Function:    bool gmx::decideWhetherToUseGpuForUpdate(bool, bool, PmeRunMode, bool, bool, TaskTarget, bool, const t_inputrec&, const gmx_mtop_t&, bool, bool, bool, bool, bool, const MDLogger&)

Inconsistency in user input:
Update task can not run on the GPU, because the following condition(s) were
not satisfied:
  Nose-Hoover temperature coupling is not supported.

For more information and tips for troubleshooting, please check the GROMACS
website at https://manual.gromacs.org/current/user-guide/run-time-errors.html
-------------------------------------------------------
Traceback (most recent call last):
  File "/home/rishi/AbMelt/./src/moe_gromacs.py", line 138, in <module>
    gromacs.mdrun(deffnm='md_' + temp , ntomp='16', nb='gpu', pme='gpu', update='gpu', bonded='cpu', pin='on')
  File "/home/rishi/miniconda3/envs/AbMelt/lib/python3.11/site-packages/gromacs/core.py", line 420, in __call__
    return self.run(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/rishi/miniconda3/envs/AbMelt/lib/python3.11/site-packages/gromacs/core.py", line 181, in run
    results, p = self._run_command(*_args, **_kwargs)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/rishi/miniconda3/envs/AbMelt/lib/python3.11/site-packages/gromacs/core.py", line 652, in _run_command
    self.check_failure(result, command_string=p.command_string)
  File "/home/rishi/miniconda3/envs/AbMelt/lib/python3.11/site-packages/gromacs/core.py", line 602, in check_failure
    raise GromacsError(rc, msg)
gromacs.exceptions.GromacsError: [Errno 1] Gromacs tool failed
Command invocation: gmx mdrun -deffnm md_300 -ntomp 16 -nb gpu -pme gpu -update gpu -bonded cpu -pin on```