From b1da747f8b520ebaa1820e7711711412d3db44bf Mon Sep 17 00:00:00 2001 From: Erik Lindahl Date: Tue, 25 Feb 2014 00:06:24 +0100 Subject: [PATCH] Added message to warn that group kernels are deprecated. Nothing will change for now, but both grompp and mdrun now warn that we will remove the support for group kernels in a future version when all interaction forms are supported by the verlet cutoff scheme (tentatively a year from now). Change-Id: Id00a67e44e60818cb0e6f1897d6939f53ea01540 --- src/gromacs/gmxpreprocess/readir.c | 5 +++++ src/gromacs/mdlib/forcerec.c | 15 +++++++++++++++ 2 files changed, 20 insertions(+) diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c index 63b5e8f4b4..b63b5fc843 100644 --- a/src/gromacs/gmxpreprocess/readir.c +++ b/src/gromacs/gmxpreprocess/readir.c @@ -272,6 +272,11 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts, if (ir->cutoff_scheme == ecutsGROUP) { + warning_note(wi, + "The group cutoff scheme is deprecated in Gromacs 5.0 and will be removed in a future " + "release when all interaction forms are supported for the verlet scheme. The verlet " + "scheme already scales better, and it is compatible with GPUs and other accelerators."); + /* BASIC CUT-OFF STUFF */ if (ir->rlist == 0 || !((ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > ir->rlist) || diff --git a/src/gromacs/mdlib/forcerec.c b/src/gromacs/mdlib/forcerec.c index e24126491b..0c7db6ed40 100644 --- a/src/gromacs/mdlib/forcerec.c +++ b/src/gromacs/mdlib/forcerec.c @@ -2472,6 +2472,21 @@ void init_forcerec(FILE *fp, fr->bGrid = (ir->ns_type == ensGRID); fr->ePBC = ir->ePBC; + if (fr->cutoff_scheme == ecutsGROUP) + { + const char *note = "NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be\n" + "removed in a future release when 'verlet' supports all interaction forms.\n"; + + if (MASTER(cr)) + { + fprintf(stderr, "\n%s\n", note); + } + if (fp != NULL) + { + fprintf(fp, "\n%s\n", note); + } + } + /* Determine if we will do PBC for distances in bonded interactions */ if (fr->ePBC == epbcNONE) { -- 2.22.0