From 98bcf51a4513aa710f452bccac9aef66ff407696 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 18 Feb 2018 16:07:00 +0100
Subject: [PATCH] there is no support for multi-cutoff r-RESPA in
lj/cut/coul/wolf
---
src/pair_lj_cut_coul_wolf.cpp | 25 ++-----------------------
src/pair_lj_cut_coul_wolf.h | 5 -----
2 files changed, 2 insertions(+), 28 deletions(-)
diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp
index 538c5499a8..bcbb0a3b55 100644
--- a/src/pair_lj_cut_coul_wolf.cpp
+++ b/src/pair_lj_cut_coul_wolf.cpp
@@ -28,8 +28,8 @@
#include "neigh_request.h"
#include "update.h"
#include "integrate.h"
-#include "respa.h"
#include "math_const.h"
+#include "math_special.h"
#include "memory.h"
#include "error.h"
@@ -40,8 +40,7 @@ using namespace MathConst;
PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp)
{
- single_enable = 0; // NOTE: single() method is not implemented
- respa_enable = 1;
+ single_enable = 0;
writedata = 1;
}
@@ -277,27 +276,7 @@ void PairLJCutCoulWolf::init_style()
// request regular or rRESPA neighbor list
int irequest;
- int respa = 0;
-
- if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
- if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
- if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
- }
-
irequest = neighbor->request(this,instance_me);
-
- if (respa >= 1) {
- neighbor->requests[irequest]->respaouter = 1;
- neighbor->requests[irequest]->respainner = 1;
- }
- if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
-
- // set rRESPA cutoffs
-
- if (strstr(update->integrate_style,"respa") &&
- ((Respa *) update->integrate)->level_inner >= 0)
- cut_respa = ((Respa *) update->integrate)->cutoff;
- else cut_respa = NULL;
}
/* ----------------------------------------------------------------------
diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h
index 97e270b486..ddbcaad2bd 100644
--- a/src/pair_lj_cut_coul_wolf.h
+++ b/src/pair_lj_cut_coul_wolf.h
@@ -68,9 +68,4 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
-E: Pair cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
*/
--
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