From 37821f4fa4afc6721fb4ba4efd4b4e5d98a6446b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Jan 2019 13:41:02 -0500 Subject: [PATCH] more specific style matching for kspace --- src/REPLICA/verlet_split.cpp | 2 +- src/USER-INTEL/verlet_lrt_intel.cpp | 2 +- src/finish.cpp | 3 ++- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index 05ea0877ab..7042fc6993 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -223,7 +223,7 @@ void VerletSplit::init() if (!force->kspace && comm->me == 0) error->warning(FLERR,"No Kspace calculation with verlet/split"); - if (force->kspace_match("tip4p",0)) tip4p_flag = 1; + if (force->kspace_match("/tip4p",0)) tip4p_flag = 1; else tip4p_flag = 0; // currently TIP4P does not work with verlet/split, so generate error diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index 5dd0da1939..2b28eea3a2 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -66,7 +66,7 @@ void VerletLRTIntel::init() { Verlet::init(); - _intel_kspace = (PPPMIntel*)(force->kspace_match("pppm/intel", 0)); + _intel_kspace = (PPPMIntel*)(force->kspace_match("^pppm/intel", 0)); #ifndef LMP_INTEL_USELRT error->all(FLERR, diff --git a/src/finish.cpp b/src/finish.cpp index f35fb7e3a5..9ad8b44927 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -35,6 +35,7 @@ #include "output.h" #include "memory.h" #include "error.h" +#include "utils.h" #ifdef LMP_USER_OMP #include "modify.h" @@ -101,7 +102,7 @@ void Finish::end(int flag) if (update->whichflag == 1 && strncmp(update->integrate_style,"verlet/split",12) == 0 && universe->iworld == 1) neighflag = 0; - if (force->kspace && force->kspace_match("pppm",0) + if (force->kspace && force->kspace_match("^pppm",0) && force->kspace->fftbench) fftflag = 1; } if (flag == 2) prdflag = timeflag = histoflag = neighflag = 1;