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Searched refs:natom_max (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_loc_molecules.F55 natom, natom_loc, natom_max, nkind, nmol, nstate local
76 natom_max = 0
83 natom_max = natom_max + natom
96 natom_loc = natom_max
97 natom = natom_max
99 CALL mp_max(natom_max, para_env%group)
101 ALLOCATE (r(3, natom_max))
103 ALLOCATE (distance(natom_max))
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_loc_molecules.F55 natom, natom_loc, natom_max, nkind, nmol, nstate local
76 natom_max = 0
83 natom_max = natom_max + natom
96 natom_loc = natom_max
97 natom = natom_max
99 CALL mp_max(natom_max, para_env%group)
101 ALLOCATE (r(3, natom_max))
103 ALLOCATE (distance(natom_max))
/dports/science/lammps/lammps-stable_29Sep2021/src/GRANULAR/
H A Dfix_pour.cpp159 if (mode == ATOM) natom_max = 1; in FixPour()
161 natom_max = 0; in FixPour()
163 natom_max = MAX(natom_max,onemols[i]->natoms); in FixPour()
165 memory->create(coords,natom_max,4,"pour:coords"); in FixPour()
166 memory->create(imageflags,natom_max,"pour:imageflags"); in FixPour()
441 memory->create(xnear,nprevious+nnew*natom_max,4,"fix_pour:xnear"); in pre_exchange()
H A Dfix_pour.h57 int nmol, natom_max; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dfix_deposit.h51 int nmol, natom_max; variable
H A Dfix_deposit.cpp137 if (mode == ATOM) natom_max = 1; in FixDeposit()
139 natom_max = 0; in FixDeposit()
141 natom_max = MAX(natom_max,onemols[i]->natoms); in FixDeposit()
143 memory->create(coords,natom_max,3,"deposit:coords"); in FixDeposit()
144 memory->create(imageflags,natom_max,"deposit:imageflags"); in FixDeposit()