From 2f52eee6bfc1945b09800fb97cfca988d4d2b337 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Oct 2018 15:11:37 -0400 Subject: [PATCH] kspace refactor compiles for KSPACE and USER-OMP --- src/KSPACE/fix_tune_kspace.cpp | 3 ++- src/KSPACE/msm.cpp | 2 +- src/KSPACE/msm_cg.cpp | 17 +++++++++++++---- src/KSPACE/msm_cg.h | 3 ++- src/KSPACE/pppm.cpp | 14 +++++++++----- src/KSPACE/pppm.h | 3 ++- src/KSPACE/pppm_cg.cpp | 17 +++++++++++++---- src/KSPACE/pppm_cg.h | 3 ++- src/KSPACE/pppm_disp.cpp | 13 +++++++++---- src/KSPACE/pppm_disp.h | 3 ++- src/KSPACE/pppm_disp_tip4p.cpp | 3 +-- src/KSPACE/pppm_disp_tip4p.h | 2 +- src/KSPACE/pppm_stagger.cpp | 5 ++--- src/KSPACE/pppm_stagger.h | 2 +- src/KSPACE/pppm_tip4p.cpp | 3 +-- src/KSPACE/pppm_tip4p.h | 2 +- src/USER-OMP/ewald_omp.cpp | 3 +-- src/USER-OMP/ewald_omp.h | 2 +- src/USER-OMP/msm_cg_omp.cpp | 15 +++++++++++---- src/USER-OMP/msm_cg_omp.h | 3 ++- src/USER-OMP/msm_omp.cpp | 3 +-- src/USER-OMP/msm_omp.h | 4 ++-- src/USER-OMP/pppm_cg_omp.cpp | 3 +-- src/USER-OMP/pppm_cg_omp.h | 2 +- src/USER-OMP/pppm_disp_omp.cpp | 3 +-- src/USER-OMP/pppm_disp_omp.h | 2 +- src/USER-OMP/pppm_disp_tip4p_omp.cpp | 4 ++-- src/USER-OMP/pppm_disp_tip4p_omp.h | 2 +- src/USER-OMP/pppm_omp.cpp | 3 +-- src/USER-OMP/pppm_omp.h | 2 +- src/USER-OMP/pppm_tip4p_omp.cpp | 4 ++-- src/USER-OMP/pppm_tip4p_omp.h | 2 +- 32 files changed, 92 insertions(+), 60 deletions(-) diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp index 399e551b57..a3ac5e1e83 100644 --- a/src/KSPACE/fix_tune_kspace.cpp +++ b/src/KSPACE/fix_tune_kspace.cpp @@ -273,7 +273,8 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style, // delete old kspace style and create new one - force->create_kspace(narg,arg,1); + force->create_kspace(arg[0],1); + force->kspace->settings(narg-1,&arg[1]); force->kspace->differentiation_flag = old_differentiation_flag; force->kspace->slabflag = old_slabflag; force->kspace->slab_volfactor = old_slab_volfactor; diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index 9583ed4ef5..ed4abcf077 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -111,6 +111,7 @@ MSM::MSM(LAMMPS *lmp) : KSpace(lmp), order = 10; } +/* ---------------------------------------------------------------------- */ void MSM::settings(int narg, char **arg) { @@ -118,7 +119,6 @@ void MSM::settings(int narg, char **arg) accuracy_relative = fabs(force->numeric(FLERR,arg[0])); } - /* ---------------------------------------------------------------------- free all memory ------------------------------------------------------------------------- */ diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 3ae3d62725..1139ce4957 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -42,18 +42,27 @@ enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM}; /* ---------------------------------------------------------------------- */ -MSMCG::MSMCG(LAMMPS *lmp, int narg, char **arg) : MSM(lmp, narg, arg), +MSMCG::MSMCG(LAMMPS *lmp) : MSM(lmp), is_charged(NULL) +{ + triclinic_support = 0; + + num_charged = -1; +} + +/* ---------------------------------------------------------------------- */ + +void MSMCG::settings(int narg, char **arg) { if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal kspace_style msm/cg command"); - triclinic_support = 0; + // first argument is processed in parent class + + MSM::settings(narg,arg); if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1])); else smallq = SMALLQ; - - num_charged = -1; } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h index 2f68e46461..7a27e3b83a 100644 --- a/src/KSPACE/msm_cg.h +++ b/src/KSPACE/msm_cg.h @@ -26,8 +26,9 @@ namespace LAMMPS_NS { class MSMCG : public MSM { public: - MSMCG(class LAMMPS *, int, char **); + MSMCG(class LAMMPS *); virtual ~MSMCG(); + virtual void settings(int, char **); virtual void compute(int, int); virtual double memory_usage(); diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 132389b7d6..57e030f255 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -64,7 +64,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM}; /* ---------------------------------------------------------------------- */ -PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), +PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp), factors(NULL), density_brick(NULL), vdx_brick(NULL), vdy_brick(NULL), vdz_brick(NULL), u_brick(NULL), v0_brick(NULL), v1_brick(NULL), v2_brick(NULL), v3_brick(NULL), v4_brick(NULL), v5_brick(NULL), greensfn(NULL), vg(NULL), fkx(NULL), fky(NULL), @@ -78,14 +78,10 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), peratom_allocate_flag = 0; group_allocate_flag = 0; - if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command"); - pppmflag = 1; group_group_enable = 1; triclinic = domain->triclinic; - accuracy_relative = fabs(force->numeric(FLERR,arg[0])); - nfactors = 3; factors = new int[nfactors]; factors[0] = 2; @@ -161,6 +157,14 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), acons[7][6] = 4887769399.0 / 37838389248.0; } +/* ---------------------------------------------------------------------- */ + +void PPPM::settings(int narg, char **arg) +{ + if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command"); + accuracy_relative = fabs(force->numeric(FLERR,arg[0])); +} + /* ---------------------------------------------------------------------- free all memory ------------------------------------------------------------------------- */ diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 9cb6bebb25..20ba7c3ff1 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -37,8 +37,9 @@ namespace LAMMPS_NS { class PPPM : public KSpace { public: - PPPM(class LAMMPS *, int, char **); + PPPM(class LAMMPS *); virtual ~PPPM(); + virtual void settings(int, char **); virtual void init(); virtual void setup(); void setup_grid(); diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index ca7abc9b5a..fa73588363 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -48,17 +48,26 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM}; /* ---------------------------------------------------------------------- */ -PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg), +PPPMCG::PPPMCG(LAMMPS *lmp) : PPPM(lmp), is_charged(NULL) +{ + num_charged = -1; + group_group_enable = 1; +} + +/* ---------------------------------------------------------------------- */ + +void PPPMCG::settings(int narg, char **arg) { if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal kspace_style pppm/cg command"); + // first argument is processed in parent class + + PPPM::settings(narg,arg); + if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1])); else smallq = SMALLQ; - - num_charged = -1; - group_group_enable = 1; } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h index 09824f9a41..8b5e26deca 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -26,8 +26,9 @@ namespace LAMMPS_NS { class PPPMCG : public PPPM { public: - PPPMCG(class LAMMPS *, int, char **); + PPPMCG(class LAMMPS *); virtual ~PPPMCG(); + virtual void settings(int, char **); virtual void compute(int, int); virtual double memory_usage(); diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index b8cd52c5fe..9fcfb7d769 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -63,7 +63,7 @@ enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM, /* ---------------------------------------------------------------------- */ -PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), +PPPMDisp::PPPMDisp(LAMMPS *lmp) : KSpace(lmp), factors(NULL), csumi(NULL), cii(NULL), B(NULL), density_brick(NULL), vdx_brick(NULL), vdy_brick(NULL), vdz_brick(NULL), density_fft(NULL), u_brick(NULL), v0_brick(NULL), v1_brick(NULL), v2_brick(NULL), v3_brick(NULL), v4_brick(NULL), v5_brick(NULL), @@ -106,11 +106,8 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), fft2_6(NULL), remap(NULL), remap_6(NULL), cg(NULL), cg_peratom(NULL), cg_6(NULL), cg_peratom_6(NULL), part2grid(NULL), part2grid_6(NULL), boxlo(NULL) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command"); - triclinic_support = 0; pppmflag = dispersionflag = 1; - accuracy_relative = fabs(force->numeric(FLERR,arg[0])); nfactors = 3; factors = new int[nfactors]; @@ -225,6 +222,14 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), memset(function, 0, EWALD_FUNCS*sizeof(int)); } +/* ---------------------------------------------------------------------- */ + +void PPPMDisp::settings(int narg, char **arg) +{ + if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command"); + accuracy_relative = fabs(force->numeric(FLERR,arg[0])); +} + /* ---------------------------------------------------------------------- free all memory ------------------------------------------------------------------------- */ diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index 89df3d947e..8a3fb700e6 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -41,11 +41,12 @@ namespace LAMMPS_NS { class PPPMDisp : public KSpace { public: - PPPMDisp(class LAMMPS *, int, char **); + PPPMDisp(class LAMMPS *); virtual ~PPPMDisp(); virtual void init(); virtual void setup(); void setup_grid(); + virtual void settings(int, char **); virtual void compute(int, int); virtual int timing_1d(int, double &); virtual int timing_3d(int, double &); diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp index 1a25b300fc..2bc63a84bb 100644 --- a/src/KSPACE/pppm_disp_tip4p.cpp +++ b/src/KSPACE/pppm_disp_tip4p.cpp @@ -41,8 +41,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PPPMDispTIP4P::PPPMDispTIP4P(LAMMPS *lmp, int narg, char **arg) : - PPPMDisp(lmp, narg, arg) +PPPMDispTIP4P::PPPMDispTIP4P(LAMMPS *lmp) : PPPMDisp(lmp) { triclinic_support = 0; tip4pflag = 1; diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h index 7b3c24db8b..596be5f60b 100644 --- a/src/KSPACE/pppm_disp_tip4p.h +++ b/src/KSPACE/pppm_disp_tip4p.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PPPMDispTIP4P : public PPPMDisp { public: - PPPMDispTIP4P(class LAMMPS *, int, char **); + PPPMDispTIP4P(class LAMMPS *); virtual ~PPPMDispTIP4P () {}; void init(); diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index 6d3308a05b..ca369cf260 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -51,11 +51,10 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM}; /* ---------------------------------------------------------------------- */ -PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : - PPPM(lmp, narg, arg), +PPPMStagger::PPPMStagger(LAMMPS *lmp) : + PPPM(lmp), gf_b2(NULL) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command"); stagger_flag = 1; group_group_enable = 0; diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h index c096d3b0ac..80161a3707 100644 --- a/src/KSPACE/pppm_stagger.h +++ b/src/KSPACE/pppm_stagger.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PPPMStagger : public PPPM { public: - PPPMStagger(class LAMMPS *, int, char **); + PPPMStagger(class LAMMPS *); virtual ~PPPMStagger(); virtual void init(); virtual void compute(int, int); diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp index 08fc8c711c..b9fe3e6488 100644 --- a/src/KSPACE/pppm_tip4p.cpp +++ b/src/KSPACE/pppm_tip4p.cpp @@ -39,8 +39,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp, int narg, char **arg) : - PPPM(lmp, narg, arg) +PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp) : PPPM(lmp) { triclinic_support = 1; tip4pflag = 1; diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index 88a5707f2d..440bc46fa6 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PPPMTIP4P : public PPPM { public: - PPPMTIP4P(class LAMMPS *, int, char **); + PPPMTIP4P(class LAMMPS *); virtual ~PPPMTIP4P () {}; void init(); diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp index a26d5cf27d..1fece5c31b 100644 --- a/src/USER-OMP/ewald_omp.cpp +++ b/src/USER-OMP/ewald_omp.cpp @@ -34,8 +34,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -EwaldOMP::EwaldOMP(LAMMPS *lmp, int narg, char **arg) - : Ewald(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE) +EwaldOMP::EwaldOMP(LAMMPS *lmp) : Ewald(lmp), ThrOMP(lmp, THR_KSPACE) { triclinic_support = 0; suffix_flag |= Suffix::OMP; diff --git a/src/USER-OMP/ewald_omp.h b/src/USER-OMP/ewald_omp.h index 222806f15a..d06b634c43 100644 --- a/src/USER-OMP/ewald_omp.h +++ b/src/USER-OMP/ewald_omp.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class EwaldOMP : public Ewald, public ThrOMP { public: - EwaldOMP(class LAMMPS *, int, char **); + EwaldOMP(class LAMMPS *); virtual ~EwaldOMP() { }; virtual void allocate(); virtual void compute(int, int); diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index 226083deb4..eaff373742 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -44,18 +44,25 @@ enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM}; /* ---------------------------------------------------------------------- */ -MSMCGOMP::MSMCGOMP(LAMMPS *lmp, int narg, char **arg) : MSMOMP(lmp, narg, arg), +MSMCGOMP::MSMCGOMP(LAMMPS *lmp) : MSMOMP(lmp), is_charged(NULL) +{ + triclinic_support = 0; + + num_charged = -1; +} + +/* ---------------------------------------------------------------------- */ + +void MSMCGOMP::settings(int narg, char **arg) { if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal kspace_style msm/cg/omp command"); - triclinic_support = 0; + MSMOMP::settings(narg,arg); if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1])); else smallq = SMALLQ; - - num_charged = -1; } /* ---------------------------------------------------------------------- diff --git a/src/USER-OMP/msm_cg_omp.h b/src/USER-OMP/msm_cg_omp.h index 1036db134f..e5842aaa28 100644 --- a/src/USER-OMP/msm_cg_omp.h +++ b/src/USER-OMP/msm_cg_omp.h @@ -26,8 +26,9 @@ namespace LAMMPS_NS { class MSMCGOMP : public MSMOMP { public: - MSMCGOMP(class LAMMPS *, int, char **); + MSMCGOMP(class LAMMPS *); virtual ~MSMCGOMP(); + virtual void settings(int, char **); virtual void compute(int, int); virtual double memory_usage(); diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp index 3bc7ddb1cd..74cbb56be7 100644 --- a/src/USER-OMP/msm_omp.cpp +++ b/src/USER-OMP/msm_omp.cpp @@ -35,8 +35,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -MSMOMP::MSMOMP(LAMMPS *lmp, int narg, char **arg) : - MSM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE) +MSMOMP::MSMOMP(LAMMPS *lmp) : MSM(lmp), ThrOMP(lmp, THR_KSPACE) { triclinic_support = 0; suffix_flag |= Suffix::OMP; diff --git a/src/USER-OMP/msm_omp.h b/src/USER-OMP/msm_omp.h index 0dc6776c22..400772acf1 100644 --- a/src/USER-OMP/msm_omp.h +++ b/src/USER-OMP/msm_omp.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class MSMOMP : public MSM, public ThrOMP { public: - MSMOMP(class LAMMPS *, int, char **); + MSMOMP(class LAMMPS *); virtual ~MSMOMP () {}; protected: @@ -51,4 +51,4 @@ E: Must use 'kspace_modify pressure/scalar no' with kspace_style msm/omp The kspace scalar pressure option is not compatible with kspace_style msm/omp. -*/ \ No newline at end of file +*/ diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp index 990c50932e..2b4619f685 100644 --- a/src/USER-OMP/pppm_cg_omp.cpp +++ b/src/USER-OMP/pppm_cg_omp.cpp @@ -46,8 +46,7 @@ using namespace MathSpecial; /* ---------------------------------------------------------------------- */ -PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp, int narg, char **arg) : - PPPMCG(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE) +PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp) : PPPMCG(lmp), ThrOMP(lmp, THR_KSPACE) { triclinic_support = 0; suffix_flag |= Suffix::OMP; diff --git a/src/USER-OMP/pppm_cg_omp.h b/src/USER-OMP/pppm_cg_omp.h index 057f86099d..b421d6b525 100644 --- a/src/USER-OMP/pppm_cg_omp.h +++ b/src/USER-OMP/pppm_cg_omp.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PPPMCGOMP : public PPPMCG, public ThrOMP { public: - PPPMCGOMP(class LAMMPS *, int, char **); + PPPMCGOMP(class LAMMPS *); virtual ~PPPMCGOMP (); virtual void compute(int, int); diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp index 97bb909a2c..435341a31c 100644 --- a/src/USER-OMP/pppm_disp_omp.cpp +++ b/src/USER-OMP/pppm_disp_omp.cpp @@ -43,8 +43,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PPPMDispOMP::PPPMDispOMP(LAMMPS *lmp, int narg, char **arg) : - PPPMDisp(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE) +PPPMDispOMP::PPPMDispOMP(LAMMPS *lmp) : PPPMDisp(lmp), ThrOMP(lmp, THR_KSPACE) { triclinic_support = 0; suffix_flag |= Suffix::OMP; diff --git a/src/USER-OMP/pppm_disp_omp.h b/src/USER-OMP/pppm_disp_omp.h index ac4a54c9f8..33dc9a308c 100644 --- a/src/USER-OMP/pppm_disp_omp.h +++ b/src/USER-OMP/pppm_disp_omp.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PPPMDispOMP : public PPPMDisp, public ThrOMP { public: - PPPMDispOMP(class LAMMPS *, int, char **); + PPPMDispOMP(class LAMMPS *); virtual ~PPPMDispOMP (); virtual void compute(int, int); diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp index 2f7fbbea55..a53c5b2ac5 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_disp_tip4p_omp.cpp @@ -43,8 +43,8 @@ using namespace MathSpecial; /* ---------------------------------------------------------------------- */ -PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS *lmp, int narg, char **arg) : - PPPMDispTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE) +PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS *lmp) : + PPPMDispTIP4P(lmp), ThrOMP(lmp, THR_KSPACE) { triclinic_support = 0; tip4pflag = 1; diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.h b/src/USER-OMP/pppm_disp_tip4p_omp.h index 8f499e2964..442c36c31a 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.h +++ b/src/USER-OMP/pppm_disp_tip4p_omp.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PPPMDispTIP4POMP : public PPPMDispTIP4P, public ThrOMP { public: - PPPMDispTIP4POMP(class LAMMPS *, int, char **); + PPPMDispTIP4POMP(class LAMMPS *); virtual ~PPPMDispTIP4POMP (); protected: diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp index e9c24a000c..66190b3f51 100644 --- a/src/USER-OMP/pppm_omp.cpp +++ b/src/USER-OMP/pppm_omp.cpp @@ -43,8 +43,7 @@ using namespace MathSpecial; /* ---------------------------------------------------------------------- */ -PPPMOMP::PPPMOMP(LAMMPS *lmp, int narg, char **arg) : - PPPM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE) +PPPMOMP::PPPMOMP(LAMMPS *lmp) : PPPM(lmp), ThrOMP(lmp, THR_KSPACE) { triclinic_support = 0; suffix_flag |= Suffix::OMP; diff --git a/src/USER-OMP/pppm_omp.h b/src/USER-OMP/pppm_omp.h index c447003605..bbaaaa00ef 100644 --- a/src/USER-OMP/pppm_omp.h +++ b/src/USER-OMP/pppm_omp.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PPPMOMP : public PPPM, public ThrOMP { public: - PPPMOMP(class LAMMPS *, int, char **); + PPPMOMP(class LAMMPS *); virtual ~PPPMOMP (); virtual void compute(int, int); diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp index 29966216da..5fe44d2b71 100644 --- a/src/USER-OMP/pppm_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_tip4p_omp.cpp @@ -44,8 +44,8 @@ using namespace MathSpecial; /* ---------------------------------------------------------------------- */ -PPPMTIP4POMP::PPPMTIP4POMP(LAMMPS *lmp, int narg, char **arg) : - PPPMTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE) +PPPMTIP4POMP::PPPMTIP4POMP(LAMMPS *lmp) : + PPPMTIP4P(lmp), ThrOMP(lmp, THR_KSPACE) { triclinic_support = 1; suffix_flag |= Suffix::OMP; diff --git a/src/USER-OMP/pppm_tip4p_omp.h b/src/USER-OMP/pppm_tip4p_omp.h index 1060f73c07..de130030f9 100644 --- a/src/USER-OMP/pppm_tip4p_omp.h +++ b/src/USER-OMP/pppm_tip4p_omp.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PPPMTIP4POMP : public PPPMTIP4P, public ThrOMP { public: - PPPMTIP4POMP(class LAMMPS *, int, char **); + PPPMTIP4POMP(class LAMMPS *); virtual ~PPPMTIP4POMP (); virtual void compute(int, int);