[gmx-users] Problem restarting job 2016.4 with gromacs 2019-4

[Justin Lemkul]

On 12/4/19 11:58 AM, CROUZY Serge 119222 wrote:
> Dear Gromacs users
>
> We just installed Gromacs 2019.4
> And I get an error restarting free energy jobs (pull) run with Gromacs 2016.4
> I' m using one GPU
>    gmx mdrun -nt 20 -s umbrella3_60ns.tpr -cpi umbrella3.cpt -deffnm umbrella3 -pf pullf-umbrella3.xvg -px pullx-umbrella3.xvg
>
> GROMACS version:    2019.4
> Precision:          single
> Memory model:       64 bit
> MPI library:        thread_mpi
> OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
> GPU support:        CUDA
> SIMD instructions:  AVX2_256
>
> Using 1 MPI thread
> Using 20 OpenMP threads
> 1 GPU selected for this run.
>
> Fatal error:
> Mismatch between number of energies in run input (52) and checkpoint file (51
> or 51).
>
> And of course the run restarts OK with Gromacs 2016.4 ??
> Anybody got an idea or bug fix ?

It is not possible to continue your simulations with these different 
versions because of changes in what is saved to the checkpoint files. In 
general, you should not change major versions mid-simulation/mid-project 
because file formats change (and potentially due to changes in how the 
code works entirely!).

-Justin

>
> Regards
> Serge Crouzy
>

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Justin A. Lemkul, Ph.D.
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