[gmx-users] Too many iterations in routine JACOBI

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Dear Gromacs users

I was trying to cluster CPZ, a single small molecule within the system but 
I got this error message.
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Select group for least squares fit and RMSD calculation:
Opening library file /usr/local/gromacs/share/top/aminoacids.dat
Group     0 (      System) has  9073 elements
Group     1 (         CPZ) has    22 elements
Group     2 (         SOL) has  9051 elements
Select a group: 1
Selected 1: 'CPZ'
Last frame       2230 time 2230.000
Allocated 591360 bytes for frames
Read 2231 frames from trajectory traj.xtc
Computing 2231x2231 RMS deviation matrix
Fatal error: Error: Too many iterations in routine JACOBI
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I checked the topology file.
The atom number in the structure file and in the topology file were the 
same.
I tried clustering of 2~3 snap shots, it gave the same error.
It seems like every function that uses rotation of the molecule do not work 
for the same reason.
(fit, g_rms)
Does anyone know how to figure out this problem?

Thanks in advance
Sunjoo

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