[gmx-users] No convergence with g_nmeig

Joaquim Rui de Castro Rodrigues joaquim.rodrigues at ipleiria.pt
Thu Nov 5 15:55:58 CET 2015


You seem to be running the calculation in parallel (g_nmeig_mpi_d). I don't think this is possible. Have you tried the nmeig serial version?

Rui Rodrigues

De: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] Em Nome De KARAKAS Esra [Esra.Karakas at cea.fr]
Enviado: quinta-feira, 5 de Novembro de 2015 11:08
Para: gromacs.org_gmx-users at maillist.sys.kth.se
Assunto: Re: [gmx-users] No convergence with g_nmeig

Any idea, please.



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

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

I found a similar problem on the gmx-users but any response

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

Best regards,


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