From 07b41bfb6eb80f9894ff36ba80be2c6b158837b0 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 8 May 2013 21:12:15 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9848 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KSPACE/ewald.cpp | 3 ++- src/KSPACE/ewald_disp.cpp | 1 + src/KSPACE/msm.cpp | 4 ++-- src/KSPACE/pppm.cpp | 1 + 4 files changed, 6 insertions(+), 3 deletions(-) diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index 57b0d98046..5e8a8d6739 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -86,7 +86,8 @@ void Ewald::init() } // error check - + + triclinic_check(); if (domain->dimension == 2) error->all(FLERR,"Cannot use Ewald with 2d simulation"); diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 77448e30a0..cd644cb7e4 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -90,6 +90,7 @@ void EwaldDisp::init() if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n"); } + triclinic_check(); if (domain->dimension == 2) error->all(FLERR,"Cannot use EwaldDisp with 2d simulation"); if (slabflag == 0 && domain->nonperiodic > 0) diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index 0313bfab00..6385b47cb6 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -126,13 +126,13 @@ void MSM::init() // error check + triclinic_check(); if (domain->dimension == 2) error->all(FLERR,"Cannot (yet) use MSM with 2d simulation"); if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); - if (slabflag == 1) - error->all(FLERR,"Slab correction not needed for MSM"); + if (slabflag == 1) error->all(FLERR,"Slab correction not needed for MSM"); if (order < 4 || order > 10) { char str[128]; diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index c92bfc7dc6..2b3ff7591e 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -171,6 +171,7 @@ void PPPM::init() // error check + triclinic_check(); if (domain->triclinic && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use PPPM with triclinic box " "and kspace_modify diff a'");