[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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