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more specific style matching for kspace

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This commit is contained in:
Axel Kohlmeyer
2019-01-03 13:41:02 -05:00
parent bb36e6e3c8
commit 37821f4fa4
3 changed files with 4 additions and 3 deletions
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2
src/REPLICA/verlet_split.cpp
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@ -223,7 +223,7 @@ void VerletSplit::init()
if (!force->kspace && comm->me == 0) if (!force->kspace && comm->me == 0)
error->warning(FLERR,"No Kspace calculation with verlet/split"); 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; else tip4p_flag = 0;
// currently TIP4P does not work with verlet/split, so generate error // currently TIP4P does not work with verlet/split, so generate error

2
src/USER-INTEL/verlet_lrt_intel.cpp
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@ -66,7 +66,7 @@ void VerletLRTIntel::init()
{ {
Verlet::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 #ifndef LMP_INTEL_USELRT
error->all(FLERR, error->all(FLERR,

3
src/finish.cpp
View File

@ -35,6 +35,7 @@
#include "output.h" #include "output.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h"
#ifdef LMP_USER_OMP #ifdef LMP_USER_OMP
#include "modify.h" #include "modify.h"
@ -101,7 +102,7 @@ void Finish::end(int flag)
if (update->whichflag == 1 && if (update->whichflag == 1 &&
strncmp(update->integrate_style,"verlet/split",12) == 0 && strncmp(update->integrate_style,"verlet/split",12) == 0 &&
universe->iworld == 1) neighflag = 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; && force->kspace->fftbench) fftflag = 1;
} }
if (flag == 2) prdflag = timeflag = histoflag = neighflag = 1; if (flag == 2) prdflag = timeflag = histoflag = neighflag = 1;