GROMACS version:2023
hello I want to extend md from 100ns to 200ns i was told the bellow command will make it but i do not see any new file?
gmx convert-tpr -s md_0_1.tpr -o md_0_200.tpr -extend 100000
gmx mdrun -deffnm md_0_200 -cpi md_0_1.cpt -append no
I GOT
GROMACS: gmx mdrun, version 2021.4-Ubuntu-2021.4-2
Executable: /usr/bin/gmx
Data prefix: /usr
Working dir: /mnt/ata-TOSHIBA_MQ04UBD200_224JT0ZUT-part1/Fatima 100ns
Command line:
gmx mdrun -deffnm md_0_200 -cpi md_0_1.cpt -append no
Compiled SIMD: SSE4.1, but for this host/run AVX2_256 might be better (see
log).
Reading file md_0_200.tpr, VERSION 2021.4-Ubuntu-2021.4-2 (single precision)
Changing nstlist from 10 to 40, rlist from 1 to 1.098
Using 1 MPI thread
Using 12 OpenMP threads
starting mdrun ‘UNNAMED in water’
100000000 steps, 200000.0 ps (continuing from step 50000000, 100000.0 ps).
Writing final coordinates.
Core t (s) Wall t (s) (%)
Time: 1427860.234 118988.353 1200.0
1d09h03:08
(ns/day) (hour/ns)
Performance: 72.612 0.331
GROMACS reminds you: “You wouldn’t walk into a chemistry lab and mix two clear liquids together just because they look pretty much the same, would you?” (Justin Lemkul)