[gmx-users] grompp error (segmentation fault)in gromacs version 5.0.6
iamdsoumi
iamdsoumi at gmail.com
Tue Aug 9 08:51:49 CEST 2016
Hi,
I carry on md run on protein-dna complex using AMBER99SB-ILDN force
field. Here I state my problem.
gmx_mpi pdb2gmx -f em267.pdb -o em267_processed.gro -p topol.top
-water tip3p -ignh
it compile successfully.
gmx_mpi editconf -f em267_processed.gro -o em267_newbox.gro -c -d
1.0 -bt cubic
it compile successfully.
gmx_mpi solvate -cp newbox.gro -cs spc216.gro -p topol.top -o em267_solv.gro
it compile successfully.
gmx_mpi grompp -f em.mdp -c em267_solv.gro -p topol.top -o em267_ions.tpr
Here is the problem.
gromacs states
Ignoring obsolete mdp entry 'title'
NOTE 1 [file em.mdp]:
With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
that with the Verlet scheme, nstlist has no effect on the accuracy of
your simulation.
Setting the LD random seed to 1779290498
WARNING 1 [file topol_DNA_chain_D.itp, line 5]:
Too few gb parameters for type localhost.localdomain
Couldn't find topology match for atomtype localhost.localdomain
Segmentation fault (core dumped)
I always take back up of the trajectory file in my external hard disk and
delete the data from gpu.
What is the problem ?Problem even exists in pdb which can be run foremerly
without any problem.Does anyone know how to solve this issue?
Thanks.
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