Hi There,
I am running gromacs in parellel using mpirun (using submit option).
While doing so output file gave me error as follow
srun: error: n826: task32: Terminated
srun: Terminating job
srun: error: n827: task40: Segmentation fault
I am running gromacs for the first time (in parellel).
Does
Ragnarok sdf wrote:
Hello. Ie been trying to run a DNA simulation with gromacs using amber99
force field. I've started with my DNA sequence complexed with the
protein, but then decided to separate them to know exactly what the
problem was. Now I am not even using the DNA sequence from my pdb
Hi,
Is it possible to write only the specified groups to the TRR
trajectory like using xtc-grps key for XTC?
We calculate VACFs and so need velocities to be written but only the
velocity of some groups are of interest, not of all the particles. The
"full" TRRs take extremely huge space...
Thank
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