Energy minimization error. please help me

User discussions
1

GROMACS version: 2024.01
GROMACS modification:No

Hello! I’m working the protein-ligand complex of mdtutorials.

But I face big problems about energy minimization.

when I enter “gmx mdrun -v -deffnm em” this comend, there are no em.gro files in my working folder.

but the three files (em.log, em.edr, em.trr) was made in my folder.

and em.trr storage volume is 0kb.

this is my comend.

D:\Gromacs_in_windows\Protein_Ligand>gmx mdrun -v -deffnm em
:-) GROMACS - gmx mdrun, 2024.1 (-:

Executable: C:\gmx-install\bin\gmx.exe
Data prefix: C:\gmx-install
Working dir: D:\Gromacs_in_windows\Protein_Ligand
Command line:
gmx mdrun -v -deffnm em

Reading file em.tpr, VERSION 2024.1 (single precision)
Using 1 MPI thread
Using 4 OpenMP threads

Steepest Descents:
Tolerance (Fmax) = 1.00000e+03
Number of steps = 50000

D:\Gromacs_in_windows\Protein_Ligand>

and I used a em.mdp file from Protein-Ligand Complex .

Python version is 3.7.3

please tell me about this situation.

2

You already posted this (There is no file of em.gro after energy minimization). Please don’t start multiple threads with the same topic. As I linked in that thread it might be related to a bug in MSVC.

3

Oh… I’m sorry about that.

Thank you very much.