Dear AMBER,
I am a PhD student of Computational Chemistry.
I am trying to run QM/MM MD (the native AMBER implementation) with multisander. I am using two groups (-ng 2), and I also want to produce MBAR-values (ifmbar=1,bar_intervall=500,bar_l_min=0.00,bar_l_max=1.00,bar_l_incr=0.05,). If I use two CPU:s (-n 2), everything works, but if I try to speed it up and set it to -n 8, for instance, the program starts but refuses to run any MD steps. If I do not use the ifmbar=1 option, I can use more than 2 CPU:s and speed up the MD routine as usual, but I really want to use the ifmbar=1 option.
Does anyone recognize this issue?
Thanks in advance,
Vilhelm
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Received on Wed Apr 26 2023 - 08:00:02 PDT
