Yanmei Song wrote:
Dear All:
I just installed the gmx_4.0.4 double precision.
When I do EM, the grompp_d command has no problem. However after I
submit the job, it gives me the following error. Anyone can tell me what
is the problem which may cause that?
You're using a new .tpr with an old mdrun.
By the way, in 4.0.4, it can only
use 4 CPU, right?
No.
Can we still specify how much CPU we want to use by -np?
As an argument to mdrun yes, as an argument to grompp, no.
Mark
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