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System blows up when restarting with Martini3-Go?
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8 months 4 weeks ago #9667
by smith.12510
System blows up when restarting with Martini3-Go? was created by smith.12510
Hi,
With gmx 2022.1, I can get a multi-microsecond run with my system (Martini3, Go model). Everything looks good. But when I try to restart from a checkpoint file, the virtual beads (and only these beads) are launched away and the system crashes within 5-6 steps.
I assume Gromacs is forgetting the exclusions involving the virtual atoms? Doesn't the checkpoint file contain this information?
I tried to re-prepare the system with gmx grompp, but the virtual beads are still launched away.
In an independent run, I am able to restart this same system using the elastic network model instead. Any ideas?
Best,
Harper
With gmx 2022.1, I can get a multi-microsecond run with my system (Martini3, Go model). Everything looks good. But when I try to restart from a checkpoint file, the virtual beads (and only these beads) are launched away and the system crashes within 5-6 steps.
I assume Gromacs is forgetting the exclusions involving the virtual atoms? Doesn't the checkpoint file contain this information?
I tried to re-prepare the system with gmx grompp, but the virtual beads are still launched away.
In an independent run, I am able to restart this same system using the elastic network model instead. Any ideas?
Best,
Harper
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- smith.12510
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8 months 3 weeks ago #9669
by smith.12510
Replied by smith.12510 on topic System blows up when restarting with Martini3-Go?
Hi,
This bug doesn't seem to exist for the 2020.5 version. So to summarize, at least for my system (Martini3-Go), gromacs 2022.1 and 2023.2 are both bugged.
Harper
This bug doesn't seem to exist for the 2020.5 version. So to summarize, at least for my system (Martini3-Go), gromacs 2022.1 and 2023.2 are both bugged.
Harper
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