[gmx-users] No convergence with g_nmeig

[KARAKAS Esra]

Any idea, please.

Best

Esra KARAKAS


Dear gromacs users,

I am trying to diagonalize my Hessian matrix obtained from mdrun (normal mode 
calulation) but I have this message and my vector 1 doesn't converge :



GROMACS:      gmx nmeig, VERSION 5.0.4 (double precision)
Executable:   /usr/local/gromacs-5.0.4/bin/gmx_mpi_d
Library dir:  /usr/local/gromacs-5.0.4/share/gromacs/top
Command line:
  g_nmeig_mpi_d -s nm.tpr -f nm.mtx -v eigenvec_TEST -of eigenfreq_TEST -ol 
eigenval_TEST

Reading file nm.tpr, VERSION 5.0.4 (double precision)
Reading file nm.tpr, VERSION 5.0.4 (double precision)
Reading double precision matrix generated by Gromacs VERSION 5.0.4

Diagonalizing to find eigenvectors 1 through 50...
Calculation Ritz values and Lanczos vectors, max 10000000 iterations...
^MIteration    1:   0 out of  50 Ritz values converged.^MIteration    2:   0 
out of  50 Ritz values converged.^MIteration    3:   0 out of  50 Ritz values 
converged.....


I found a similar problem on the gmx-users but any response 
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2006-February/020179.html

Do you know why my vector 1 doesn't converge ?

Best regards,

Esra KARAKAS