On Sun, Nov 06, 2022, Dulal Mondal via AMBER wrote:
>
>I am trying to install amber18 with a parallel CPU. But I found the
>following error.
>
>"mpif90 -DMPI -DBINTRAJ -DEMIL -DPUBFFT -DGNU_HACKS -O3 -mtune=native
>-I/home/dulal/amber18/include -c binrestart.F90
>binrestart.F90:110:8:
>
> if (NC_defineRemdIndices(ncid, remd_dimension, remd_indices_var_id,&
> 1
>Error: Missing actual argument for argument 'ismremd' at (1)
Can you say what OS and compiler (include version) you are using?
A possible workaround: in binrestart.F90, change line 94 from
logical :: has1DRemdValues = .false.
to
logical :: has1DRemdValues = .false., ismremd
Then, at about line 109, change this:
! REMD indices
if (NC_defineRemdIndices(ncid, remd_dimension, remd_indices_var_id,&
repidx_var_id, crdidx_var_id,&
remd_types, .true., (remd_method .eq. -1),&
to this:
ismremd = remd_method .eq. -1
! REMD indices
if (NC_defineRemdIndices(ncid, remd_dimension, remd_indices_var_id,&
repidx_var_id, crdidx_var_id,&
remd_types, .true., ismremd,&
But I'm puzzled about why no one else (to my recollection) has reported this
problem.
Maybe the REMD experts on the list will have some better ideas.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Nov 06 2022 - 14:00:02 PST
