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 - 01:00:02 PST
