diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 22f07cedd7..a97026e778 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -442,11 +442,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) else if (pcouple == XYZ || (dimension == 2 && pcouple == XY)) pstyle = ISO; else pstyle = ANISO; - // reneighboring only forced if flips can occur due to shape changes + // pre_exchange only required if flips can occur due to shape changes - if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) force_reneighbor = 1; + pre_exchange_flag = 0; + if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) pre_exchange_flag = 1; if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 || domain->xy != 0.0)) - force_reneighbor = 1; + pre_exchange_flag = 1; // convert input periods to frequencies @@ -515,7 +516,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) nrigid = 0; rfix = NULL; - if (force_reneighbor) irregular = new Irregular(lmp); + if (pre_exchange_flag) irregular = new Irregular(lmp); else irregular = NULL; // initialize vol0,t0 to zero to signal uninitialized @@ -567,7 +568,7 @@ int FixNH::setmask() mask |= THERMO_ENERGY; mask |= INITIAL_INTEGRATE_RESPA; mask |= FINAL_INTEGRATE_RESPA; - if (force_reneighbor) mask |= PRE_EXCHANGE; + if (pre_exchange_flag) mask |= PRE_EXCHANGE; return mask; } diff --git a/src/fix_nh.h b/src/fix_nh.h index fb141bbb7a..80a71b8843 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -114,6 +114,8 @@ class FixNH : public Fix { int scalexy; // 1 if xy scaled with ly int flipflag; // 1 if box flips are invoked as needed + int pre_exchange_flag; // set if pre_exchange needed for box flips + double fixedpoint[3]; // location of dilation fixed-point void couple();