Re: [AMBER] Installation problem on amber18 with parallel CPU in linux

From: David A Case via AMBER <amber.ambermd.org>
Date: Sun, 6 Nov 2022 16:58:55 -0500

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


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Received on Sun Nov 06 2022 - 14:00:02 PST
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