I find it helpful to run the non-mpi one to see better error messages.
On Sat, Apr 25, 2020, 9:11 AM Debarati DasGupta <
debarati_dasgupta.hotmail.com> wrote:
> Hi everyone
> I am trying to minimize a 1P3 molecule in TIP3P water and this is my input
> file
>
> Initial Minimization on Whole System
> &cntrl
> imin = 1,
> igb = 0,
> cut = 12,
> ntmin = 2,
> maxcyc = 2000,
> ntb = 1,
> ntr = 1, restraintmask = ':1P3', restraint_WT = 10,
> /
>
>
> I am using sander.MPI on 12 processors to run this minimization step...
>
> I get this 1 page error, most of which I am unable to decipher
>
> [cid:image001.png.01D61AE1.5EA78910]
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Received on Sat Apr 25 2020 - 06:30:02 PDT
