rerun function returns fault error on trajectory which passed gmx check - Redmine #2634
Archive from user: zhiyi wu
I tried to run mdrun rerun on a trajectory which has been generated
previously, using gmx mdrun -deffnm prod -rerun prod.trr.
And I have encountered:
Fatal error:
Number of atoms in trajectory (–1) does not match the run input file
(91497)
I have used gmx check to check the status of the trajectory, which seems
perfectly fine.
gmx check -f prod.trr
Checking file prod.trr
trr version: GMX_trn_file (single precision)
Reading frame 0 time 0.000
- Atoms 91497
Last frame 2 time 4.000
Item #frames Timestep (ps)
Step 3 2
Time 3 2
Lambda 3 2
Coords 3 2
Velocities 1
Forces 1
Box 3 2
The trajectory can be reproduced by running prod.tpr which is a 5ps
simulation.
gmx mdrun -deffnm prod
(from redmine: issue id 2634, created on 2018-09-04 by gmxdefault, closed on 2018-11-09)
- Changesets:
- Revision 33fa9d43 by Paul Bauer on 2018-11-08T21:53:08Z:
Give error when rerun with identical file names
Fixes #2634
Change-Id: If3985274b3e74910c9ddefbddcfb52d1b01a3fba