[gmx-users] mdrun error

KRISHNA PRASAD GHANTA chemkrish18 at gmail.com
Tue Sep 10 08:46:42 CEST 2019

Hi gromacs user

I am simulating protein ionic liquid(IL) system, in my IL forcefield the
function type of dihedral parameter is 5. When I am running
gmx mdrun it appears the following error.

Program:     gmx mdrun, version 2018.1
Source file: src/gromacs/topology/topsort.cpp (line 139)

Fatal error:
Function type Fourier Dih. not implemented in ip_pert

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
system msg for write_line failure : Bad file descriptor

After getting this error I have used function type 3 that also showed
Ryckaert-Bellemans dihedral error
Any suggestion will be appreciated to resolve this problem.


*Krishna Prasad GhantaResearch Scholar*
*Molecular Modeling Laboratory*
*Indian Institute Of Technology Kharagpur*

*Kharagpur-721302Contact no - 8327297650*

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