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

CROUZY Serge 119222 serge.crouzy at cea.fr
Wed Dec 4 17:58:19 CET 2019


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 ?


Regards 
Serge Crouzy



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