[gmx-users] Error with Output from GMX cluster analysis

Teslim Olayiwola olayiwolateslim9 at gmail.com
Wed Apr 15 14:24:46 CEST 2020


Dear GMX users,

I am currently trying to use GMX to perform cluster analysis on a polymer.
Inside the top file, I have two polymer molecules. After using the GMX
cluster size, I got the following error. Kindly help with possible
correction (if any) for this anomaly. Thank you

Regards,

Teslim

Command line:
  gmx_mpi clustsize -f ../HPAM50_16%G_20%H_agg.nojump.mol.xtc -n
polymer.ndx -s polymer.tpr -mol yes -cut 0.35 -pbc yes

Reading frame       0 time  200.000   Reading file polymer.tpr, VERSION
2018.1 (single precision)
Reading file polymer.tpr, VERSION 2018.1 (single precision)
Using molecules rather than atoms. Not reading index file polymer.ndx
Last frame      20000 time 200200.000
Total number of atoms in clusters =  1
cmid: 1, cmax: 2, max_size: 2
cmid: 2, cmax: 2, max_size: 2

-------------------------------------------------------
Program:     gmx clustsize, version 2018.1
Source file: src/gromacs/fileio/matio.cpp (line 681)

Fatal error:
Lo: 0.000000, Mid: 2.000000, Hi: 2.000000

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


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