forked from lijiext/lammps
kspace refactor compiles for KSPACE and USER-OMP
This commit is contained in:
parent
9090fd0255
commit
2f52eee6bf
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@ -273,7 +273,8 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style,
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// delete old kspace style and create new one
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// delete old kspace style and create new one
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force->create_kspace(narg,arg,1);
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force->create_kspace(arg[0],1);
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force->kspace->settings(narg-1,&arg[1]);
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force->kspace->differentiation_flag = old_differentiation_flag;
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force->kspace->differentiation_flag = old_differentiation_flag;
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force->kspace->slabflag = old_slabflag;
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force->kspace->slabflag = old_slabflag;
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force->kspace->slab_volfactor = old_slab_volfactor;
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force->kspace->slab_volfactor = old_slab_volfactor;
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@ -111,6 +111,7 @@ MSM::MSM(LAMMPS *lmp) : KSpace(lmp),
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order = 10;
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order = 10;
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}
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}
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/* ---------------------------------------------------------------------- */
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void MSM::settings(int narg, char **arg)
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void MSM::settings(int narg, char **arg)
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{
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{
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@ -118,7 +119,6 @@ void MSM::settings(int narg, char **arg)
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accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
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accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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free all memory
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free all memory
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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@ -42,18 +42,27 @@ enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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MSMCG::MSMCG(LAMMPS *lmp, int narg, char **arg) : MSM(lmp, narg, arg),
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MSMCG::MSMCG(LAMMPS *lmp) : MSM(lmp),
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is_charged(NULL)
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is_charged(NULL)
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{
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triclinic_support = 0;
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num_charged = -1;
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}
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/* ---------------------------------------------------------------------- */
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void MSMCG::settings(int narg, char **arg)
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{
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{
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if ((narg < 1) || (narg > 2))
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if ((narg < 1) || (narg > 2))
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error->all(FLERR,"Illegal kspace_style msm/cg command");
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error->all(FLERR,"Illegal kspace_style msm/cg command");
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triclinic_support = 0;
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// first argument is processed in parent class
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MSM::settings(narg,arg);
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if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
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if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
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else smallq = SMALLQ;
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else smallq = SMALLQ;
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num_charged = -1;
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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@ -26,8 +26,9 @@ namespace LAMMPS_NS {
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class MSMCG : public MSM {
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class MSMCG : public MSM {
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public:
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public:
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MSMCG(class LAMMPS *, int, char **);
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MSMCG(class LAMMPS *);
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virtual ~MSMCG();
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virtual ~MSMCG();
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virtual void settings(int, char **);
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virtual void compute(int, int);
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virtual void compute(int, int);
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virtual double memory_usage();
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virtual double memory_usage();
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@ -64,7 +64,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
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PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp),
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factors(NULL), density_brick(NULL), vdx_brick(NULL), vdy_brick(NULL), vdz_brick(NULL),
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factors(NULL), density_brick(NULL), vdx_brick(NULL), vdy_brick(NULL), vdz_brick(NULL),
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u_brick(NULL), v0_brick(NULL), v1_brick(NULL), v2_brick(NULL), v3_brick(NULL),
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u_brick(NULL), v0_brick(NULL), v1_brick(NULL), v2_brick(NULL), v3_brick(NULL),
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v4_brick(NULL), v5_brick(NULL), greensfn(NULL), vg(NULL), fkx(NULL), fky(NULL),
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v4_brick(NULL), v5_brick(NULL), greensfn(NULL), vg(NULL), fkx(NULL), fky(NULL),
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@ -78,14 +78,10 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
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peratom_allocate_flag = 0;
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peratom_allocate_flag = 0;
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group_allocate_flag = 0;
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group_allocate_flag = 0;
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if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
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pppmflag = 1;
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pppmflag = 1;
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group_group_enable = 1;
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group_group_enable = 1;
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triclinic = domain->triclinic;
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triclinic = domain->triclinic;
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accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
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nfactors = 3;
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nfactors = 3;
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factors = new int[nfactors];
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factors = new int[nfactors];
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factors[0] = 2;
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factors[0] = 2;
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@ -161,6 +157,14 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
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acons[7][6] = 4887769399.0 / 37838389248.0;
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acons[7][6] = 4887769399.0 / 37838389248.0;
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}
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}
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/* ---------------------------------------------------------------------- */
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void PPPM::settings(int narg, char **arg)
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{
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if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
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accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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free all memory
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free all memory
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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@ -37,8 +37,9 @@ namespace LAMMPS_NS {
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class PPPM : public KSpace {
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class PPPM : public KSpace {
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public:
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public:
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PPPM(class LAMMPS *, int, char **);
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PPPM(class LAMMPS *);
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virtual ~PPPM();
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virtual ~PPPM();
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virtual void settings(int, char **);
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virtual void init();
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virtual void init();
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virtual void setup();
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virtual void setup();
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void setup_grid();
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void setup_grid();
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@ -48,17 +48,26 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg),
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PPPMCG::PPPMCG(LAMMPS *lmp) : PPPM(lmp),
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is_charged(NULL)
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is_charged(NULL)
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{
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num_charged = -1;
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group_group_enable = 1;
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}
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/* ---------------------------------------------------------------------- */
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void PPPMCG::settings(int narg, char **arg)
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{
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{
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if ((narg < 1) || (narg > 2))
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if ((narg < 1) || (narg > 2))
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error->all(FLERR,"Illegal kspace_style pppm/cg command");
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error->all(FLERR,"Illegal kspace_style pppm/cg command");
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// first argument is processed in parent class
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PPPM::settings(narg,arg);
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if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
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if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
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else smallq = SMALLQ;
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else smallq = SMALLQ;
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num_charged = -1;
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group_group_enable = 1;
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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@ -26,8 +26,9 @@ namespace LAMMPS_NS {
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class PPPMCG : public PPPM {
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class PPPMCG : public PPPM {
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public:
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public:
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PPPMCG(class LAMMPS *, int, char **);
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PPPMCG(class LAMMPS *);
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virtual ~PPPMCG();
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virtual ~PPPMCG();
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virtual void settings(int, char **);
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virtual void compute(int, int);
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virtual void compute(int, int);
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virtual double memory_usage();
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virtual double memory_usage();
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@ -63,7 +63,7 @@ enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
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PPPMDisp::PPPMDisp(LAMMPS *lmp) : KSpace(lmp),
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factors(NULL), csumi(NULL), cii(NULL), B(NULL), density_brick(NULL), vdx_brick(NULL),
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factors(NULL), csumi(NULL), cii(NULL), B(NULL), density_brick(NULL), vdx_brick(NULL),
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vdy_brick(NULL), vdz_brick(NULL), density_fft(NULL), u_brick(NULL), v0_brick(NULL),
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vdy_brick(NULL), vdz_brick(NULL), density_fft(NULL), u_brick(NULL), v0_brick(NULL),
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v1_brick(NULL), v2_brick(NULL), v3_brick(NULL), v4_brick(NULL), v5_brick(NULL),
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v1_brick(NULL), v2_brick(NULL), v3_brick(NULL), v4_brick(NULL), v5_brick(NULL),
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@ -106,11 +106,8 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
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fft2_6(NULL), remap(NULL), remap_6(NULL), cg(NULL), cg_peratom(NULL), cg_6(NULL),
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fft2_6(NULL), remap(NULL), remap_6(NULL), cg(NULL), cg_peratom(NULL), cg_6(NULL),
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cg_peratom_6(NULL), part2grid(NULL), part2grid_6(NULL), boxlo(NULL)
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cg_peratom_6(NULL), part2grid(NULL), part2grid_6(NULL), boxlo(NULL)
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{
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{
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if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command");
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triclinic_support = 0;
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triclinic_support = 0;
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pppmflag = dispersionflag = 1;
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pppmflag = dispersionflag = 1;
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accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
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nfactors = 3;
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nfactors = 3;
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factors = new int[nfactors];
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factors = new int[nfactors];
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@ -225,6 +222,14 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
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memset(function, 0, EWALD_FUNCS*sizeof(int));
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memset(function, 0, EWALD_FUNCS*sizeof(int));
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}
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}
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/* ---------------------------------------------------------------------- */
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void PPPMDisp::settings(int narg, char **arg)
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{
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if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command");
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accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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free all memory
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free all memory
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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@ -41,11 +41,12 @@ namespace LAMMPS_NS {
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class PPPMDisp : public KSpace {
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class PPPMDisp : public KSpace {
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public:
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public:
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PPPMDisp(class LAMMPS *, int, char **);
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PPPMDisp(class LAMMPS *);
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virtual ~PPPMDisp();
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virtual ~PPPMDisp();
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virtual void init();
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virtual void init();
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virtual void setup();
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virtual void setup();
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void setup_grid();
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void setup_grid();
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virtual void settings(int, char **);
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virtual void compute(int, int);
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virtual void compute(int, int);
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virtual int timing_1d(int, double &);
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virtual int timing_1d(int, double &);
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virtual int timing_3d(int, double &);
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virtual int timing_3d(int, double &);
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@ -41,8 +41,7 @@ using namespace MathConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PPPMDispTIP4P::PPPMDispTIP4P(LAMMPS *lmp, int narg, char **arg) :
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PPPMDispTIP4P::PPPMDispTIP4P(LAMMPS *lmp) : PPPMDisp(lmp)
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PPPMDisp(lmp, narg, arg)
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{
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{
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triclinic_support = 0;
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triclinic_support = 0;
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tip4pflag = 1;
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tip4pflag = 1;
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@ -26,7 +26,7 @@ namespace LAMMPS_NS {
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class PPPMDispTIP4P : public PPPMDisp {
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class PPPMDispTIP4P : public PPPMDisp {
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public:
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public:
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PPPMDispTIP4P(class LAMMPS *, int, char **);
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PPPMDispTIP4P(class LAMMPS *);
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virtual ~PPPMDispTIP4P () {};
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virtual ~PPPMDispTIP4P () {};
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void init();
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void init();
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) :
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PPPMStagger::PPPMStagger(LAMMPS *lmp) :
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PPPM(lmp, narg, arg),
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PPPM(lmp),
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gf_b2(NULL)
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gf_b2(NULL)
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{
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{
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if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
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stagger_flag = 1;
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stagger_flag = 1;
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group_group_enable = 0;
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group_group_enable = 0;
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@ -26,7 +26,7 @@ namespace LAMMPS_NS {
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class PPPMStagger : public PPPM {
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class PPPMStagger : public PPPM {
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public:
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public:
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PPPMStagger(class LAMMPS *, int, char **);
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PPPMStagger(class LAMMPS *);
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virtual ~PPPMStagger();
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virtual ~PPPMStagger();
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virtual void init();
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virtual void init();
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virtual void compute(int, int);
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virtual void compute(int, int);
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp, int narg, char **arg) :
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PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp) : PPPM(lmp)
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PPPM(lmp, narg, arg)
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{
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{
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triclinic_support = 1;
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triclinic_support = 1;
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tip4pflag = 1;
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tip4pflag = 1;
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@ -26,7 +26,7 @@ namespace LAMMPS_NS {
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class PPPMTIP4P : public PPPM {
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class PPPMTIP4P : public PPPM {
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public:
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public:
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PPPMTIP4P(class LAMMPS *, int, char **);
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PPPMTIP4P(class LAMMPS *);
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virtual ~PPPMTIP4P () {};
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virtual ~PPPMTIP4P () {};
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void init();
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void init();
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@ -34,8 +34,7 @@ using namespace MathConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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EwaldOMP::EwaldOMP(LAMMPS *lmp, int narg, char **arg)
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EwaldOMP::EwaldOMP(LAMMPS *lmp) : Ewald(lmp), ThrOMP(lmp, THR_KSPACE)
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: Ewald(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
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{
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{
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triclinic_support = 0;
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triclinic_support = 0;
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suffix_flag |= Suffix::OMP;
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suffix_flag |= Suffix::OMP;
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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
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class EwaldOMP : public Ewald, public ThrOMP {
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class EwaldOMP : public Ewald, public ThrOMP {
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public:
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public:
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EwaldOMP(class LAMMPS *, int, char **);
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EwaldOMP(class LAMMPS *);
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virtual ~EwaldOMP() { };
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virtual ~EwaldOMP() { };
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virtual void allocate();
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virtual void allocate();
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virtual void compute(int, int);
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virtual void compute(int, int);
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@ -44,18 +44,25 @@ enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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MSMCGOMP::MSMCGOMP(LAMMPS *lmp, int narg, char **arg) : MSMOMP(lmp, narg, arg),
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MSMCGOMP::MSMCGOMP(LAMMPS *lmp) : MSMOMP(lmp),
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is_charged(NULL)
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is_charged(NULL)
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{
|
||||||
|
triclinic_support = 0;
|
||||||
|
|
||||||
|
num_charged = -1;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void MSMCGOMP::settings(int narg, char **arg)
|
||||||
{
|
{
|
||||||
if ((narg < 1) || (narg > 2))
|
if ((narg < 1) || (narg > 2))
|
||||||
error->all(FLERR,"Illegal kspace_style msm/cg/omp command");
|
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]));
|
if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
|
||||||
else smallq = SMALLQ;
|
else smallq = SMALLQ;
|
||||||
|
|
||||||
num_charged = -1;
|
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
|
|
|
@ -26,8 +26,9 @@ namespace LAMMPS_NS {
|
||||||
|
|
||||||
class MSMCGOMP : public MSMOMP {
|
class MSMCGOMP : public MSMOMP {
|
||||||
public:
|
public:
|
||||||
MSMCGOMP(class LAMMPS *, int, char **);
|
MSMCGOMP(class LAMMPS *);
|
||||||
virtual ~MSMCGOMP();
|
virtual ~MSMCGOMP();
|
||||||
|
virtual void settings(int, char **);
|
||||||
virtual void compute(int, int);
|
virtual void compute(int, int);
|
||||||
virtual double memory_usage();
|
virtual double memory_usage();
|
||||||
|
|
||||||
|
|
|
@ -35,8 +35,7 @@ using namespace LAMMPS_NS;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
MSMOMP::MSMOMP(LAMMPS *lmp, int narg, char **arg) :
|
MSMOMP::MSMOMP(LAMMPS *lmp) : MSM(lmp), ThrOMP(lmp, THR_KSPACE)
|
||||||
MSM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
|
|
||||||
{
|
{
|
||||||
triclinic_support = 0;
|
triclinic_support = 0;
|
||||||
suffix_flag |= Suffix::OMP;
|
suffix_flag |= Suffix::OMP;
|
||||||
|
|
|
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||||
|
|
||||||
class MSMOMP : public MSM, public ThrOMP {
|
class MSMOMP : public MSM, public ThrOMP {
|
||||||
public:
|
public:
|
||||||
MSMOMP(class LAMMPS *, int, char **);
|
MSMOMP(class LAMMPS *);
|
||||||
virtual ~MSMOMP () {};
|
virtual ~MSMOMP () {};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
|
@ -46,8 +46,7 @@ using namespace MathSpecial;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp, int narg, char **arg) :
|
PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp) : PPPMCG(lmp), ThrOMP(lmp, THR_KSPACE)
|
||||||
PPPMCG(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
|
|
||||||
{
|
{
|
||||||
triclinic_support = 0;
|
triclinic_support = 0;
|
||||||
suffix_flag |= Suffix::OMP;
|
suffix_flag |= Suffix::OMP;
|
||||||
|
|
|
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||||
|
|
||||||
class PPPMCGOMP : public PPPMCG, public ThrOMP {
|
class PPPMCGOMP : public PPPMCG, public ThrOMP {
|
||||||
public:
|
public:
|
||||||
PPPMCGOMP(class LAMMPS *, int, char **);
|
PPPMCGOMP(class LAMMPS *);
|
||||||
virtual ~PPPMCGOMP ();
|
virtual ~PPPMCGOMP ();
|
||||||
virtual void compute(int, int);
|
virtual void compute(int, int);
|
||||||
|
|
||||||
|
|
|
@ -43,8 +43,7 @@ using namespace MathConst;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
PPPMDispOMP::PPPMDispOMP(LAMMPS *lmp, int narg, char **arg) :
|
PPPMDispOMP::PPPMDispOMP(LAMMPS *lmp) : PPPMDisp(lmp), ThrOMP(lmp, THR_KSPACE)
|
||||||
PPPMDisp(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
|
|
||||||
{
|
{
|
||||||
triclinic_support = 0;
|
triclinic_support = 0;
|
||||||
suffix_flag |= Suffix::OMP;
|
suffix_flag |= Suffix::OMP;
|
||||||
|
|
|
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||||
|
|
||||||
class PPPMDispOMP : public PPPMDisp, public ThrOMP {
|
class PPPMDispOMP : public PPPMDisp, public ThrOMP {
|
||||||
public:
|
public:
|
||||||
PPPMDispOMP(class LAMMPS *, int, char **);
|
PPPMDispOMP(class LAMMPS *);
|
||||||
virtual ~PPPMDispOMP ();
|
virtual ~PPPMDispOMP ();
|
||||||
virtual void compute(int, int);
|
virtual void compute(int, int);
|
||||||
|
|
||||||
|
|
|
@ -43,8 +43,8 @@ using namespace MathSpecial;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS *lmp, int narg, char **arg) :
|
PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS *lmp) :
|
||||||
PPPMDispTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
|
PPPMDispTIP4P(lmp), ThrOMP(lmp, THR_KSPACE)
|
||||||
{
|
{
|
||||||
triclinic_support = 0;
|
triclinic_support = 0;
|
||||||
tip4pflag = 1;
|
tip4pflag = 1;
|
||||||
|
|
|
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||||
|
|
||||||
class PPPMDispTIP4POMP : public PPPMDispTIP4P, public ThrOMP {
|
class PPPMDispTIP4POMP : public PPPMDispTIP4P, public ThrOMP {
|
||||||
public:
|
public:
|
||||||
PPPMDispTIP4POMP(class LAMMPS *, int, char **);
|
PPPMDispTIP4POMP(class LAMMPS *);
|
||||||
virtual ~PPPMDispTIP4POMP ();
|
virtual ~PPPMDispTIP4POMP ();
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
|
@ -43,8 +43,7 @@ using namespace MathSpecial;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
PPPMOMP::PPPMOMP(LAMMPS *lmp, int narg, char **arg) :
|
PPPMOMP::PPPMOMP(LAMMPS *lmp) : PPPM(lmp), ThrOMP(lmp, THR_KSPACE)
|
||||||
PPPM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
|
|
||||||
{
|
{
|
||||||
triclinic_support = 0;
|
triclinic_support = 0;
|
||||||
suffix_flag |= Suffix::OMP;
|
suffix_flag |= Suffix::OMP;
|
||||||
|
|
|
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||||
|
|
||||||
class PPPMOMP : public PPPM, public ThrOMP {
|
class PPPMOMP : public PPPM, public ThrOMP {
|
||||||
public:
|
public:
|
||||||
PPPMOMP(class LAMMPS *, int, char **);
|
PPPMOMP(class LAMMPS *);
|
||||||
virtual ~PPPMOMP ();
|
virtual ~PPPMOMP ();
|
||||||
virtual void compute(int, int);
|
virtual void compute(int, int);
|
||||||
|
|
||||||
|
|
|
@ -44,8 +44,8 @@ using namespace MathSpecial;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
PPPMTIP4POMP::PPPMTIP4POMP(LAMMPS *lmp, int narg, char **arg) :
|
PPPMTIP4POMP::PPPMTIP4POMP(LAMMPS *lmp) :
|
||||||
PPPMTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
|
PPPMTIP4P(lmp), ThrOMP(lmp, THR_KSPACE)
|
||||||
{
|
{
|
||||||
triclinic_support = 1;
|
triclinic_support = 1;
|
||||||
suffix_flag |= Suffix::OMP;
|
suffix_flag |= Suffix::OMP;
|
||||||
|
|
|
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||||
|
|
||||||
class PPPMTIP4POMP : public PPPMTIP4P, public ThrOMP {
|
class PPPMTIP4POMP : public PPPMTIP4P, public ThrOMP {
|
||||||
public:
|
public:
|
||||||
PPPMTIP4POMP(class LAMMPS *, int, char **);
|
PPPMTIP4POMP(class LAMMPS *);
|
||||||
virtual ~PPPMTIP4POMP ();
|
virtual ~PPPMTIP4POMP ();
|
||||||
virtual void compute(int, int);
|
virtual void compute(int, int);
|
||||||
|
|
||||||
|
|
Loading…
Reference in New Issue