number of ranks reporting was wrong
The first part of md.log reported
Log file opened on Wed Nov 21 13:55:49 2018 Host: bs-gpu01 pid: 3038 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2019-beta3-dev-20181119-de71ffa (-:
the rank count was not 1, there were two thread mpi ranks launched later. I think the second line is superseded by the later output (we report the node name later, the PID is not particularly useful, and the rank stuff isn't valid until thread-MPI has launched ranks, and is anyway reported later)
Clean up initial log output
The rank count was incorrect when thread-MPI has not yet spawned
threads. It could only be fixed if we would have made that choice
before we open the log file, but we want to be able to report problems
to the log file from hardware detection or tpr reading which occur
before rank choice.
Host name, rank count and rank ID are all reported later, alongside
other such information, so there is no need to duplicate and
complicate our code.
PID is now reported later alongside other similar information. The log
file output looks reasonable, aligned, etc.
Noted TODO for future clean up.
Make only mdrun report process ID
Recent change 367d003106 changed where mdrun reported the process ID,
but in so doing changed various tools to also report the process ID.
This made pdb2gmx tests non-reproducible.
Since the process ID is probably only of minor value to the user, and
probably only of value to users of mdrun, this change adds support for
allowing tools to choose to print the process ID while defaulting to
not reporting it.