/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | fix_minimize.cpp | 62 peratom = NULL; in FixMinimize() 81 memory->destroy(peratom); in ~FixMinimize() 99 memory->grow(peratom,nvector+1,"minimize:peratom"); in add_vector() 100 peratom[nvector] = n; in add_vector() 204 bytes += atom->nmax*peratom[m]*sizeof(double); in memory_usage() 215 memory->grow(vectors[m],peratom[m]*nmax,"minimize:vector"); in grow_arrays() 227 nper = peratom[m]; in copy_arrays() 244 nper = peratom[m]; in pack_exchange() 261 nper = peratom[m]; in unpack_exchange()
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H A D | compute_atom_molecule.cpp | 260 vone[imol] += peratom[j]; in compute_vector() 292 aone[imol][m] += peratom[j]; in compute_array() 325 peratom = compute->vector_atom; in compute_one() 328 if (compute->array_atom) peratom = &compute->array_atom[0][aidx-1]; in compute_one() 329 else peratom = NULL; in compute_one() 342 peratom = fix->vector_atom; in compute_one() 345 peratom = &fix->array_atom[0][aidx-1]; in compute_one() 356 peratom = scratch; in compute_one() 359 input->variable->compute_atom(vidx,igroup,peratom,1,0); in compute_one()
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H A D | fix_minimize.h | 81 int *peratom;
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H A D | compute_atom_molecule.h | 79 double *peratom;
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | fix_minimize.cpp | 27 nvector(0), peratom(nullptr), vectors(nullptr) in FixMinimize() 45 memory->destroy(peratom); in ~FixMinimize() 65 memory->grow(peratom,nvector+1,"minimize:peratom"); in add_vector() 66 peratom[nvector] = n; in add_vector() 170 bytes += (double)atom->nmax*peratom[m]*sizeof(double); in memory_usage() 181 memory->grow(vectors[m],peratom[m]*nmax,"minimize:vector"); in grow_arrays() 193 nper = peratom[m]; in copy_arrays() 210 nper = peratom[m]; in pack_exchange() 227 nper = peratom[m]; in unpack_exchange()
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H A D | atom.cpp | 105 peratom = nullptr; in Atom() 301 delete [] peratom[i].name; in ~Atom() 302 memory->sfree(peratom); in ~Atom() 381 delete [] peratom[i].name; in peratom_create() 382 memory->sfree(peratom); in peratom_create() 384 peratom = nullptr; in peratom_create() 567 peratom = (PerAtom *) in add_peratom() 574 peratom[nperatom].cols = cols; in add_peratom() 591 peratom[i].cols = cols; in add_peratom_change_columns() 615 peratom = (PerAtom *) in add_peratom_vary() [all …]
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H A D | fix_minimize.h | 49 int *peratom; variable
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/dports/science/py-ase/ase-3.22.0/ase/md/ |
H A D | logger.py | 28 peratom=False, mode="a"): argument 37 self.peratom = peratom 44 if self.peratom: 77 if self.peratom:
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | Developer_notes.rst | 14 virial of the system, both in a global and peratom sense. Fixes that 67 * For peratom energy, invoke the ev_init(eflag,vflag) function each 75 * For global and/or peratom virial, invoke the v_init(vflag) function 86 peratom virial contributions. Thus you do not need to invoke the 87 v_init() and v_tally() methods, if the fix also calculates peratom 91 these contributions to the global/peratom energy/virial of the system. 95 * *thermo_energy* = 1, for global and peratom energy 96 * *thermo_virial* = 1, for global and peratom virial 108 If the fix contributes to any of the global/peratom energy/virial 117 * peratom energy in :doc:`compute pe/atom <compute_pe_atom>` [all …]
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H A D | compute_voronoi_atom.rst | 17 or *face_threshold* or *neighbors* or *peratom* 35 *peratom* value = *yes* or *no* = per-atom quantities accessible or no 62 plus any exterior faces (see note below). If the *peratom* keyword 200 options. If the *peratom* keyword is set to "no", the per-atom array 216 quantity. This effect can be eliminated by using the *peratom* 242 *neighbors* no, *peratom* yes
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H A D | Python_scatter.rst | 18 The gather methods collect peratom info of the requested type (atom 21 functions do the inverse. They distribute a vector of peratom values,
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | fix_minimize_kokkos.cpp | 49 memory->grow(peratom,nvector+1,"minimize:peratom"); in add_vector_kokkos() 50 peratom[nvector] = n; in add_vector_kokkos() 232 nper = peratom[m]; in pack_exchange() 251 nper = peratom[m]; in unpack_exchange()
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/atc/two_temperature/ |
H A D | restart.screen | 12 ATC: peratom PE compute created with ID: 3 103 ATC: peratom PE compute created with ID: 3
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/atc/elastic/ |
H A D | bar1d_thermo_elastic.screen | 56 ATC: peratom PE compute created with ID: 3 109 ATC: peratom PE compute created with ID: 3
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/awpmd/ |
H A D | in.h_molecule | 32 compute peratom all stress/atom NULL
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H A D | in.h_atom | 32 compute peratom all stress/atom NULL
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/eff/H/ |
H A D | in.h_atom.spe.ang | 23 compute peratom all stress/atom NULL
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H A D | in.h_atom.spe.bohr | 22 compute peratom all stress/atom NULL
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/interlayer/drip/ |
H A D | in.C_drip | 17 compute peratom all pe/atom
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H A D | in.CH_drip | 18 compute peratom all pe/atom
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/eff/fixed-core/CH4/ |
H A D | in.CH4fc.spe.bohr | 26 compute peratom all stress/atom NULL
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H A D | in.CH4fc.spe.ang | 27 compute peratom all stress/atom NULL
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/rann/ |
H A D | in.rann | 18 compute peratom all pe/atom
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/eff/Li-solid/ |
H A D | in.Li.bohr | 19 compute peratom all stress/atom NULL
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/ |
H A D | editconf.cpp | 215 …fac(int natoms, int nres, t_atoms* atoms, int n_bfac, double* bfac, int* bfac_nr, gmx_bool peratom) in set_pdb_conf_bfac() argument 223 peratom = TRUE; in set_pdb_conf_bfac() 274 if (!peratom) in set_pdb_conf_bfac() 595 static gmx_bool peratom = FALSE, bLegend = FALSE, bOrient = FALSE, bMead = FALSE, in gmx_editconf() local 663 { "-atom", FALSE, etBOOL, { &peratom }, "Force B-factor attachment per atom" }, in gmx_editconf() 1277 set_pdb_conf_bfac(atoms.nr, atoms.nres, &atoms, n_bfac, bfac, bfac_nr, peratom); in gmx_editconf()
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