GROMACS version: 2021.4-plumed-2.7.3
GROMACS modification: Yes(plumed patch)
I am following the tutorial above and having problems at 2.6.2.
mpirun -np 5 gmx_mpi mdrun -v -deffnm rest2_ -plumed plumed.dat -multi 5 -replex 100 -hrex
The result first said that there is no “-multi” option, so I executed the command again without it.
mpirun -np 5 gmx_mpi mdrun -v -deffnm rest2_ -plumed plumed.dat -replex 100 -hrex
The result:
:-) GROMACS - gmx mdrun, 2021.4-plumed-2.7.3 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check outGROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.GROMACS: gmx mdrun, version 2021.4-plumed-2.7.3
Executable: /opt/gromacs/2021.4/bin/gmx_mpi
Data prefix: /opt/gromacs/2021.4
Working dir: /home/users/eyg/gmx/REST2
Command line:
gmx_mpi mdrun -v -deffnm topol_ -plumed plumed.dat -replex 100 -hrex
Program: gmx mdrun, version 2021.4-plumed-2.7.3
Source file: src/gromacs/options/options.cpp (line 179)
Function: void gmx::internal::OptionSectionImpl::finish()
MPI rank: 4 (out of 5)Error in user input:
Invalid input values
In option s
Required option was not provided, and the default file ‘topol’ does not
exist or is not accessible.
The following extensions were tried to complete the file name:
.tprFor more information and tips for troubleshooting, please check the GROMACS
website at
Program: gmx mdrun, version 2021.4-plumed-2.7.3
Source file: src/gromacs/options/options.cpp (line 179)
Function: void gmx::internal::OptionSectionImpl::finish()
MPI rank: 1 (out of 5)Error in user input:
Invalid input values
In option s
Required option was not provided, and the default file ‘topol’ does not
exist or is not accessible.
The following extensions were tried to complete the file name:
.tprFor more information and tips for troubleshooting, please check the GROMACS
website at
Program: gmx mdrun, version 2021.4-plumed-2.7.3
Source file: src/gromacs/options/options.cpp (line 179)
Function: void gmx::internal::OptionSectionImpl::finish()
MPI rank: 2 (out of 5)Error in user input:
Invalid input values
In option s
Required option was not provided, and the default file ‘topol’ does not
exist or is not accessible.
The following extensions were tried to complete the file name:
.tprFor more information and tips for troubleshooting, please check the GROMACS
Program: gmx mdrun, version 2021.4-plumed-2.7.3
Source file: src/gromacs/options/options.cpp (line 179)
Function: void gmx::internal::OptionSectionImpl::finish()
MPI rank: 3 (out of 5)Error in user input:
Invalid input values
In option s
Required option was not provided, and the default file ‘topol’ does not
exist or is not accessible.
The following extensions were tried to complete the file name:
.tprFor more information and tips for troubleshooting, please check the GROMACS
website at
Program: gmx mdrun, version 2021.4-plumed-2.7.3
Source file: src/gromacs/options/options.cpp (line 179)
Function: void gmx::internal::OptionSectionImpl::finish()
MPI rank: 0 (out of 5)Error in user input:
Invalid input values
In option s
Required option was not provided, and the default file ‘topol’ does not
exist or is not accessible.
The following extensions were tried to complete the file name:
.tprFor more information and tips for troubleshooting, please check the GROMACS
website at
MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD
with errorcode 1.NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.[bnode1:1696133] 4 more processes have sent help message help-mpi-api.txt / mpi-abort
[bnode1:1696133] Set MCA parameter “orte_base_help_aggregate” to 0 to see all help / error messages
This is my working directory below.
As the result said that it needs “.tpr” files, I have rest2_0.tpr ~ rest2_4.tpr, but it doesn’t seem gromacs reconizes them. I wonder if there’s any other option I have to add.
Any help would be appreciated.