view test-data/check_info_energy.txt @ 16:509aa136d4e3 draft default tip

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1

                 :-) GROMACS - gmx check, 2022-conda_forge (-:

Executable:   /usr/local/bin.AVX2_256/gmx
Data prefix:  /usr/local
Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
Command line:
  gmx check -e ./ener.edr

Checking energy file ./ener.edr

Opened ./ener.edr as single precision energy file
31 groups in energy file
Reading energy frame      0 time    0.000         
frame:      0 (index      0), t:      0.000

Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Reading energy frame      5 time    5.000         
Reading energy frame      6 time    7.000         
Timesteps at t=5 don't match (1, 2)

Reading energy frame      7 time    8.000         
Timesteps at t=7 don't match (2, 1)

Reading energy frame      8 time   10.000         
Timesteps at t=8 don't match (1, 2)

Reading energy frame      9 time   12.000         
Reading energy frame     10 time   14.000         
Reading energy frame     11 time   15.000         
Timesteps at t=14 don't match (2, 1)

Reading energy frame     12 time   17.000         
Timesteps at t=15 don't match (1, 2)

Reading energy frame     13 time   18.000         
Timesteps at t=17 don't match (2, 1)

Reading energy frame     14 time   20.000         
Timesteps at t=18 don't match (1, 2)

Reading energy frame     15 time   21.000         
Timesteps at t=20 don't match (2, 1)

Reading energy frame     16 time   22.000         
Reading energy frame     17 time   23.000         
Reading energy frame     18 time   25.000         
Timesteps at t=23 don't match (1, 2)

Reading energy frame     19 time   26.000         
Timesteps at t=25 don't match (2, 1)

Reading energy frame     20 time   27.000         
Timesteps at t=28 don't match (1, 2)

Timesteps at t=30 don't match (2, 1)

Timesteps at t=31 don't match (1, 2)

Last energy frame read 24 time   33.000         

Found 25 frames.

GROMACS reminds you: "The Lord of the Rings can be confusing to follow because many of the bad minions look and sound familiar; that's why Tolkien gave them each an ORCid." (Caroline Bartman)