From 3f3446e8ddeda36b515edd79c833410812fc1a1f Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 7 Aug 2014 14:23:14 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12274 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 1 + src/KSPACE/pppm.cpp | 7 ++++++- 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index 5de1e29fec..657d83b752 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -52,6 +52,7 @@ PairLJCutTIP4PLong::PairLJCutTIP4PLong(LAMMPS *lmp) : PairLJCutCoulLong(lmp) { tip4pflag = 1; + ewaldflag = pppmflag = 1; // for clarity, though inherited from parent class single_enable = 0; respa_enable = 0; diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 095d70b7a2..a5697910c4 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -220,13 +220,18 @@ void PPPM::init() qdist = 0.0; if (tip4pflag) { + if (me == 0) { + if (screen) fprintf(screen," extracting TIP4P info from pair style\n"); + if (logfile) fprintf(logfile," extracting TIP4P info from pair style\n"); + } + double *p_qdist = (double *) force->pair->extract("qdist",itmp); int *p_typeO = (int *) force->pair->extract("typeO",itmp); int *p_typeH = (int *) force->pair->extract("typeH",itmp); int *p_typeA = (int *) force->pair->extract("typeA",itmp); int *p_typeB = (int *) force->pair->extract("typeB",itmp); if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB) - error->all(FLERR,"KSpace style is incompatible with Pair style"); + error->all(FLERR,"Pair style is incompatible with KSpace style"); qdist = *p_qdist; typeO = *p_typeO; typeH = *p_typeH;