Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

trjconv-error in input #400

Open
prisi20183 opened this issue Sep 16, 2024 · 0 comments
Open

trjconv-error in input #400

prisi20183 opened this issue Sep 16, 2024 · 0 comments

Comments

@prisi20183
Copy link

Hi I need to get the latest gro file using xtc .I used below ;
I get a notification as error in input file.Please advice
srun --cpu-bind=cores --gpu-bind= none --module cuda-mpich shifter gmx_mpi mdrun trjconv -f PSS25PEPgpu30.xtc -s nvt30.tpr -o NewgroPSS25PEPgpu30.xtc
:-) GROMACS - gmx mdrun, 2023.2-dev-20230712-a3d6917ec9-dirty-unknown (-:

Executable: /opt/gromacs/install/bin/gmx_mpi
Data prefix: /opt/gromacs/install
Working dir: /pscratch/sd/r/rsivara/Backupperlmutter202495by105/DiblockPS-PEP/Trial3/PSSF25-6K-PEP15K/Perlmuttercpuruns/Longbonddeletion/Palmettoruns/Lon gbonddeletioncutoff2/Palmettoruns/Sodiumrenumber/Longbondscheck/DrGrestruns/GROMACSRUNS/Grorune30-1/Clusteranalysis
Command line:
gmx_mpi mdrun trjconv -f PSS25PEPgpu30.xtc -s nvt30.tpr -o NewgroPSS25PEPgpu30.xtc


Program: gmx mdrun, version 2023.2-dev-20230712-a3d6917ec9-dirty-unknown
Source file: src/gromacs/commandline/cmdlineparser.cpp (line 167)
Function: void gmx::CommandLineParser::parse(int*, char**)
MPI rank: 0 (out of 4)

Error in user input:
Positional argument 'trjconv' cannot be accepted. Perhaps you forgot to put a
hyphen before an option name.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


Program: gmx mdrun, version 2023.2-dev-20230712-a3d6917ec9-dirty-unknown
Source file: src/gromacs/commandline/cmdlineparser.cpp (line 167)
Function: void gmx::CommandLineParser::parse(int*, char**)
MPI rank: 3 (out of 4)

Error in user input:
Positional argument 'trjconv' cannot be accepted. Perhaps you forgot to put a
hyphen before an option name.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


Program: gmx mdrun, version 2023.2-dev-20230712-a3d6917ec9-dirty-unknown
Source file: src/gromacs/commandline/cmdlineparser.cpp (line 167)
Function: void gmx::CommandLineParser::parse(int*, char**)
MPI rank: 2 (out of 4)

Error in user input:
Positional argument 'trjconv' cannot be accepted. Perhaps you forgot to put a
hyphen before an option name.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant