Hello to everyone
I have been running a long simulation, which is divided in four parts and
I would like now to have a unique nc trajectory keeping all the frames.
I tried to use the following input file for cpptraj:
"""""
parm dfo_Zr_2Cl.prmtop
trajin NVT_0_400.nc 1 last 1
trajin NVT_200_400.nc 1 last 1
trajin NVT_400_600.nc 1 last 1
trajin NVT_600_1000.nc 1 last 1
trajout traj_1microsec_ts4ps.nc
"""""
But it takes forever to run the command. To what I read here
https://amberhub.chpc.utah.edu/parallelization/ , things are be faster
using the MPI version of cpptraj, however I using Amber on Marconi100
where cpptraj has been parallelized with with OpenMP.
I am not really familiar with the concepts of parallelization, can someone
help me in how to concatenate traj in a fast way using the openMP version
of cpptraj?
Many thanks
Giulia
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Received on Tue Oct 04 2022 - 02:30:03 PDT
