[gmx-users] gmx traj ekrot : too many iterations in routine JACOBI

[Marlon Sidore]

Hello,

After the production run (protein in water), I want to get the kinetic
energy through gmx traj. I have a .trr (with velocities, already used
velacc on it) and a .tpr (with the right number of atoms) but I get the
error :
Command: "gmx_mpi traj -f cold_protein.trr -s cold_protein.tpr -ekr
ekrot_wt.xvg -ekt ektrans_wt.xvg"
Error:"
Selected 1: 'Protein'
Reading frame      14 time    0.056
Reading frame     120 time    0.440
 time    0.480
-------------------------------------------------------
Program:     gmx traj, version 2018.6
Source file: src/gromacs/linearalgebra/nrjac.cpp (line 165)

Fatal error:
Error: Too many iterations in routine JACOBI
"

This seems strange to me since it happens after 120 frames and not right
away (as I would expect if it was a matter of a mismatch between files). I
can also run the same command, without error, if I omit ekr; ekt only works
fine. The rotational kinetic energy calculation seems to be the problem.

I couldn't find a similar problem in the mailing list. Thanks for your
answers.

Best,

Marlon Sidore

06.69.24.81.94

PhD - Post-doctoral fellow
Institut d’Électronique et des Systèmes (UMR 5214)
860 rue de St Priest
34095 Montpellier cedex 5
FRANCE