diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 90f5881ffd..9ae9613a74 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -37,18 +37,20 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp) PairLJClass2::~PairLJClass2() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); - memory->destroy(cut); - memory->destroy(epsilon); - memory->destroy(sigma); - memory->destroy(lj1); - memory->destroy(lj2); - memory->destroy(lj3); - memory->destroy(lj4); - memory->destroy(offset); + memory->destroy(cut); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } } } diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index b6b604cbca..4a89ce2a3f 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -29,9 +29,9 @@ class PairLJClass2 : public Pair { PairLJClass2(class LAMMPS *); virtual ~PairLJClass2(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); - double init_one(int, int); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -46,7 +46,7 @@ class PairLJClass2 : public Pair { double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4,**offset; - void allocate(); + virtual void allocate(); }; } diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index 7f851fd239..23f4d36141 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -38,21 +38,23 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp) PairLJClass2CoulCut::~PairLJClass2CoulCut() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); - memory->destroy(cut_lj); - memory->destroy(cut_ljsq); - memory->destroy(cut_coul); - memory->destroy(cut_coulsq); - memory->destroy(epsilon); - memory->destroy(sigma); - memory->destroy(lj1); - memory->destroy(lj2); - memory->destroy(lj3); - memory->destroy(lj4); - memory->destroy(offset); + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(cut_coul); + memory->destroy(cut_coulsq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } } } diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index cea218f759..9b9c654ec6 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -29,10 +29,10 @@ class PairLJClass2CoulCut : public Pair { PairLJClass2CoulCut(class LAMMPS *); virtual ~PairLJClass2CoulCut(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); - void init_style(); - double init_one(int, int); + virtual void init_style(); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -48,7 +48,7 @@ class PairLJClass2CoulCut : public Pair { double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4,**offset; - void allocate(); + virtual void allocate(); }; } diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 2460515b98..7801e1687f 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -50,19 +50,21 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp) PairLJClass2CoulLong::~PairLJClass2CoulLong() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); - memory->destroy(cut_lj); - memory->destroy(cut_ljsq); - memory->destroy(epsilon); - memory->destroy(sigma); - memory->destroy(lj1); - memory->destroy(lj2); - memory->destroy(lj3); - memory->destroy(lj4); - memory->destroy(offset); + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } } } diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 829c4f23e0..202aaaaa43 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -29,10 +29,10 @@ class PairLJClass2CoulLong : public Pair { PairLJClass2CoulLong(class LAMMPS *); virtual ~PairLJClass2CoulLong(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); - void init_style(); - double init_one(int, int); + virtual void init_style(); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -50,7 +50,7 @@ class PairLJClass2CoulLong : public Pair { double **lj1,**lj2,**lj3,**lj4,**offset; double g_ewald; - void allocate(); + virtual void allocate(); }; } diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 288f338c17..f3bef77b86 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -621,7 +621,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable EV_FLOAT ev; (void) fpair; (void) list; - printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i available %i",NEIGHFLAG,PairStyle::EnabledNeighFlags); + printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i available %i \n",NEIGHFLAG,PairStyle::EnabledNeighFlags); return ev; } @@ -630,7 +630,7 @@ EV_FLOAT pair_compute_fullcluster (PairStyle* fpair, typename Kokkos::Impl::enab EV_FLOAT ev; (void) fpair; (void) list; - printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i available %i",FULLCLUSTER,PairStyle::EnabledNeighFlags); + printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i available %i \n",FULLCLUSTER,PairStyle::EnabledNeighFlags); return ev; } diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index 7db7211908..08d3ebf3d7 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -50,21 +50,23 @@ PairBuckCoulLong::PairBuckCoulLong(LAMMPS *lmp) : Pair(lmp) PairBuckCoulLong::~PairBuckCoulLong() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); - memory->destroy(cut_lj); - memory->destroy(cut_ljsq); - memory->destroy(a); - memory->destroy(rho); - memory->destroy(c); - memory->destroy(rhoinv); - memory->destroy(buck1); - memory->destroy(buck2); - memory->destroy(offset); + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(a); + memory->destroy(rho); + memory->destroy(c); + memory->destroy(rhoinv); + memory->destroy(buck1); + memory->destroy(buck2); + memory->destroy(offset); + } + if (ftable) free_tables(); } - if (ftable) free_tables(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index 48bd707941..c19c2d8a5a 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -52,7 +52,7 @@ class PairBuckCoulLong : public Pair { double *cut_respa; double g_ewald; - void allocate(); + virtual void allocate(); }; } diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 84c4854deb..8d9347be7b 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -55,13 +55,15 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp) PairCoulLong::~PairCoulLong() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); - memory->destroy(scale); + memory->destroy(scale); + } + if (ftable) free_tables(); } - if (ftable) free_tables(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index 0629dfedaa..a231127381 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -32,7 +32,7 @@ class PairCoulLong : public Pair { virtual void settings(int, char **); void coeff(int, char **); virtual void init_style(); - double init_one(int, int); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); @@ -46,7 +46,7 @@ class PairCoulLong : public Pair { double g_ewald; double **scale; - void allocate(); + virtual void allocate(); }; } diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index a92d175cc2..1fbacdee77 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -59,24 +59,27 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp) PairLJCharmmCoulLong::~PairLJCharmmCoulLong() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); - memory->destroy(epsilon); - memory->destroy(sigma); - memory->destroy(eps14); - memory->destroy(sigma14); - memory->destroy(lj1); - memory->destroy(lj2); - memory->destroy(lj3); - memory->destroy(lj4); - memory->destroy(lj14_1); - memory->destroy(lj14_2); - memory->destroy(lj14_3); - memory->destroy(lj14_4); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(eps14); + memory->destroy(sigma14); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(lj14_1); + memory->destroy(lj14_2); + memory->destroy(lj14_3); + memory->destroy(lj14_4); + memory->destroy(offset); + } + if (ftable) free_tables(); } - if (ftable) free_tables(); } /* ---------------------------------------------------------------------- */ @@ -643,6 +646,7 @@ void PairLJCharmmCoulLong::allocate() memory->create(lj14_2,n+1,n+1,"pair:lj14_2"); memory->create(lj14_3,n+1,n+1,"pair:lj14_3"); memory->create(lj14_4,n+1,n+1,"pair:lj14_4"); + memory->create(offset,n+1,n+1,"pair:offset"); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index 09cf57fffd..8e2c049088 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -30,11 +30,11 @@ class PairLJCharmmCoulLong : public Pair { virtual ~PairLJCharmmCoulLong(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); - void init_style(); + virtual void init_style(); void init_list(int, class NeighList *); - double init_one(int, int); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -61,7 +61,7 @@ class PairLJCharmmCoulLong : public Pair { double *cut_respa; double g_ewald; - void allocate(); + virtual void allocate(); }; } diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 430b805f0f..89f4350335 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -43,7 +43,8 @@ PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp) PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm() { - if (allocated) { + if (!copymode) { + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -59,6 +60,7 @@ PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm() memory->destroy(lj14_2); memory->destroy(lj14_3); memory->destroy(lj14_4); + } } } diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index 3f59953b93..1c4ef00fc5 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -29,10 +29,10 @@ class PairLJCharmmCoulCharmm : public Pair { PairLJCharmmCoulCharmm(class LAMMPS *); virtual ~PairLJCharmmCoulCharmm(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); - void init_style(); - double init_one(int, int); + virtual void init_style(); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -51,7 +51,7 @@ class PairLJCharmmCoulCharmm : public Pair { double **lj1,**lj2,**lj3,**lj4; double **lj14_1,**lj14_2,**lj14_3,**lj14_4; - void allocate(); + virtual void allocate(); }; } diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index 0faf6a6f42..1021bd1e4d 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -42,7 +42,7 @@ PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp) PairBuckCoulCut::~PairBuckCoulCut() { - if (allocated) { + if (!copymode) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index cefcc0a701..b400ca3152 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -48,7 +48,7 @@ class PairBuckCoulCut : public Pair { double **a,**rho,**c; double **rhoinv,**buck1,**buck2,**offset; - void allocate(); + virtual void allocate(); }; } diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index 4d3cbd9a45..0cebb4a845 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -52,19 +52,21 @@ PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp) PairLJCutCoulDSF::~PairLJCutCoulDSF() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); - memory->destroy(cut_lj); - memory->destroy(cut_ljsq); - memory->destroy(epsilon); - memory->destroy(sigma); - memory->destroy(lj1); - memory->destroy(lj2); - memory->destroy(lj3); - memory->destroy(lj4); - memory->destroy(offset); + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } } } diff --git a/src/pair_lj_cut_coul_dsf.h b/src/pair_lj_cut_coul_dsf.h index 7cbc2ad4ff..5a0a6b553d 100644 --- a/src/pair_lj_cut_coul_dsf.h +++ b/src/pair_lj_cut_coul_dsf.h @@ -31,8 +31,8 @@ class PairLJCutCoulDSF : public Pair { void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); - double init_one(int, int); + virtual void init_style(); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -50,7 +50,7 @@ class PairLJCutCoulDSF : public Pair { double alpha; double f_shift,e_shift; - void allocate(); + virtual void allocate(); }; } diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index 02e148fe4e..0085a4acd5 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -38,7 +38,8 @@ PairLJExpand::PairLJExpand(LAMMPS *lmp) : Pair(lmp) PairLJExpand::~PairLJExpand() { - if (allocated) { + if (!copymode) { + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -51,6 +52,7 @@ PairLJExpand::~PairLJExpand() memory->destroy(lj3); memory->destroy(lj4); memory->destroy(offset); + } } } diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index 05ef3d26e9..3a32716003 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -30,9 +30,9 @@ class PairLJExpand : public Pair { virtual ~PairLJExpand(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); - double init_one(int, int); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -48,7 +48,7 @@ class PairLJExpand : public Pair { double **epsilon,**sigma,**shift; double **lj1,**lj2,**lj3,**lj4,**offset; - void allocate(); + virtual void allocate(); }; } diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index 5b4bb35089..d81be7e83d 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -41,7 +41,8 @@ PairLJGromacs::PairLJGromacs(LAMMPS *lmp) : Pair(lmp) PairLJGromacs::~PairLJGromacs() { - if (allocated) { + if (!copymode) { + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -59,6 +60,7 @@ PairLJGromacs::~PairLJGromacs() memory->destroy(ljsw3); memory->destroy(ljsw4); memory->destroy(ljsw5); + } } } diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h index f02db18c03..c58de220f8 100644 --- a/src/pair_lj_gromacs.h +++ b/src/pair_lj_gromacs.h @@ -31,7 +31,7 @@ class PairLJGromacs : public Pair { virtual void compute(int, int); virtual void settings(int, char **); void coeff(int, char **); - double init_one(int, int); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); @@ -47,7 +47,7 @@ class PairLJGromacs : public Pair { double **lj1,**lj2,**lj3,**lj4; double **ljsw1,**ljsw2,**ljsw3,**ljsw4,**ljsw5; - void allocate(); + virtual void allocate(); }; } diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index 5a78c4e140..bd9bb56c7e 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -41,7 +41,8 @@ PairLJGromacsCoulGromacs::PairLJGromacsCoulGromacs(LAMMPS *lmp) : Pair(lmp) PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs() { - if (allocated) { + if (!copymode) { + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -56,6 +57,7 @@ PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs() memory->destroy(ljsw3); memory->destroy(ljsw4); memory->destroy(ljsw5); + } } } diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h index 378a51a98c..85b3051b25 100644 --- a/src/pair_lj_gromacs_coul_gromacs.h +++ b/src/pair_lj_gromacs_coul_gromacs.h @@ -31,8 +31,8 @@ class PairLJGromacsCoulGromacs : public Pair { virtual void compute(int, int); virtual void settings(int, char **); void coeff(int, char **); - void init_style(); - double init_one(int, int); + virtual void init_style(); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); @@ -49,7 +49,7 @@ class PairLJGromacsCoulGromacs : public Pair { double **ljsw1,**ljsw2,**ljsw3,**ljsw4,**ljsw5; double coulsw1,coulsw2,coulsw3,coulsw4,coulsw5; - void allocate(); + virtual void allocate(); }; }