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

7

Hi @pjohansson ,

I tried using your suggestion, but it seems that executing gmx grompp also resulted in the same error. Here is my prompt:

gmx grompp -f md.mdp -c md_0_1.tpr -p topol.top -o md_0_1_gmx515.tpr

Where I want to convert tpr from gromacs version 2023.4 to gromacs 5.1.5 which is compatible with g_mmpbsa. It reported this error:

Fatal error:
reading tpx file (md_0_1.tpr) version 129 with version 103 program
For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation

Am I doing the conversion correctly?

8

Hi @PetriDish

Have you found a solution to this problem? I also experienced the same problem. I’ve tried using grompp to generate md tpr v 5.1.2, but it says it can’t read my 2024 npt checkpoints

Fatal error:
Attempting to read a checkpoint file of version 23 with code of version 16

9

That of @PetriDish is the same original problem as the thread was originally about. You can’t use an old gromacs version to work on a .tpr compiled with a more recent one. Trying to convert it using an old gromacs IS using an old gromacs version to modify a .tpr. It wont work.

The solutions are those reported by @pjohansson. Since you are already have the old version, take the original input files used to compile the .tpr with the newer gromacs (structure restraints index etc), you can find the command you used to compile the old .tpr in the mdout.mdp file that was generated by the grompp passage back in the day. Then rerun gmx grompp with the same files BUT with the older gromacs version, this will generate a new .tpr that is compatible with the gromacs you are using, that is, the old one. And then use that as input for the old version!