Re: [AMBER-Developers] MPI Amber build is broken

From: David Cerutti <>
Date: Tue, 7 Nov 2017 04:20:10 -0500

At risk of sounding repetitive, that looks like something related to
parallel pmemd and GaMD. I've seen the subroutine call in question, and
the my_atm_lst argument is a staple of parallel pmemd workload
distribution. Probably he just needs to update his code to handle the
complete set of arguments, including my_atm_lst, needed by the parallel
code. One could go in there and patch it up, but there are a lot of things
with parallel pmemd, particularly the cuda code, that saddle the master
node with small but significant tasks. Calculating weights could well be
one of them, so I'd suggest leaving it to Yinglong to correct.


On Tue, Nov 7, 2017 at 3:46 AM, Jamie Smith <> wrote:

> Hello All,
> I’m not sure if anyone else noticed, but since Yinglong Miao’s merge of
> the new GaMD code, MPI PMEMD has been failing to build. I first spotted
> this on the CMake Jenkins server, but it affects the Makefile build system
> as well. Serial PMEMD builds fine, but the MPI version dies during
> compilation with the following error:
> mpif90 -DMPI -DBINTRAJ -DEMIL -DPUBFFT -mtune=native
> -I/home/jamie/amber-cmake/amber/include -c pme_force.F90
> pme_force.F90:1315:81:
> pot_ene%total,pot_ene%dihedral,pot_ene%gamd_boost,
> frc,crd)
> 1
> Error: Missing actual argument for argument ‘my_atm_lst’ at (1)
> pme_force.F90:1319:110:
> call calculate_gamd_nb_weights(atm_cnt,
> pot_ene_nb,pot_ene%dihedral,pot_ene%gamd_boost,nb_frc_gamd,crd)
> 1
> Error: Missing actual argument for argument ‘my_atm_lst’ at (1)
> It looks like the “my_atm_lst” argument does not exist for
> calculate_gamd_nb_weights() when building for MPI.
> Can we see about fixing this issue? Or is it some kind of build system
> problem?
> Thanks,
> Jamie
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Received on Tue Nov 07 2017 - 01:30:01 PST
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