Reading tpx file version 119 with version 103 program

User discussions
1

GROMACS version: 2020.2

I am following the “KALP-15 in DPPC” tutorial on my computer with GROMACS 2020.2, and I try to run the NPT equilibration in parallel on a cluster of my department, whose GROMACS is version 5.1.2. I submit my job and the output file reads:
Fatal error: reading tpx file (npt.tpr) version 119 with version 103 program

Is this because the tpr file produced by a latter version of GMX cannot be read by an older GMX? If so, how to deal with the problem?

2

Hello!

You are precisely correct, the newer file contains some options that the old program does not know about.

Some solutions, in order of difficulty and time spent:

  1. Transfer the input files (.gro/.pdb, .mdp, .top, and anything else needed) to the cluster and run gmx grompp on it
  2. Download Gromacs 5.1.2 and compile it on your local machine (you can compile it without installing it, after running make the gmx executable is in the bin folder)
  3. Compile Gromacs 2020 by yourself on the cluster and use that
  4. Convince your system administrator to install Gromacs 2020 on the cluster

Regards,
Petter

3

I see. Thank you very much! :D

4

Hello,

It is possible to use both version on the same computer?

Regards,
Maria

5

Yes, use the -DCMAKE_INSTALL_PREFIX=[directory] option when running cmake and source the GMXRC file from that directory (in the bin folder of that destination).

See these two pages from the installation guide:
Where to install Gromacs
Getting access to Gromacs after installation

Petter

6

hi
i have 5.1.2 version of gromacs but i need 2021.6 too
I live in Iran and I dont have enough access to internet for searching these days.
I will be thankful if you help me step by step : how to install new version and also have the last version too

many many thanks